smiles stringclasses 488
values | ligand_path stringlengths 76 76 | protein_path stringlengths 77 77 | abfep_affinity float64 -26.43 9.04 | pdb_id stringclasses 3
values | id stringlengths 36 36 | is_train bool 1
class | is_valid bool 1
class | is_test bool 1
class | inchikey stringclasses 486
values | ligand_source stringclasses 371
values |
|---|---|---|---|---|---|---|---|---|---|---|
Cc1cc(O)ccc1[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]2O)C1 | ligands/fd9a2a551cdb46e1a81308e64cfa8f8669c02e570e9c75a9bb6048ab2039d73e.sdf | proteins/8f2ecb53db9948657d3741e696204deff20c751bd8816d086ce2e214fc609dc0.pdb | -9.66 | 3ERT | 7ca5752a-cd30-4916-afda-2be29a592c95 | true | false | false | ZTEAIIVUHZBCFL-RMHZUWNSSA-N | CHEMBL1650940 |
Cc1cc(O)ccc1[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]2O)C1 | ligands/c21c960ac1b0efb2512672abea24d559d2b474be158f010be9028d86e5cd8278.sdf | proteins/7e19b84c7fa443a461b61bd6c9a8bc3ee1f93a1fa47b49883c93a2b0d3372638.pdb | -13.23 | 1ERE | 25d7ef57-2262-41f5-96c2-6efbb1df0c13 | true | false | false | ZTEAIIVUHZBCFL-RMHZUWNSSA-N | CHEMBL1650940 |
Cc1cc(O)ccc1[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]2O)C1 | ligands/5a432a346d6c52431889bd3320756b7e5f8e6421877263ab2b765da495cab68b.sdf | proteins/f00a7943d098fff7626b252ae3cf481d85e52c6db9c26a0df78dad266e3f4834.pdb | -10.05 | 3ERT | 1a9cb956-f771-4de9-9825-80e7ce88557c | true | false | false | ZTEAIIVUHZBCFL-RMHZUWNSSA-N | CHEMBL1650940 |
Cc1cc(O)ccc1[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]2O)C1 | ligands/4f91e2079e40eefcead9559c08db0975a582a54f7d647ee4dba1fa5366e967a5.sdf | proteins/725dd3b93090df65deb15d2279022e350c770d69de9573b451f6e4dff2058f1f.pdb | -13.21 | 3ERT | 7f8b1137-4a2d-4410-a9f6-d0a130908261 | true | false | false | ZTEAIIVUHZBCFL-RMHZUWNSSA-N | CHEMBL1650940 |
Cc1cc(O)ccc1[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]2O)C1 | ligands/b7041273006900ea3b864e922e137793734d716c11ec189d1a7fc6dd0489e312.sdf | proteins/cef26b6fac4ec0cf082e2025f445cc79981d44d28dca40f4e03a2f2ec2313d4b.pdb | -8.57 | 3ERT | b946d3c2-6afc-4687-8949-2243a8f01b79 | true | false | false | ZTEAIIVUHZBCFL-RMHZUWNSSA-N | CHEMBL1650940 |
Cc1cc(O)ccc1[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]2O)C1 | ligands/acdcadf78e2e1e9af48ec98693b981c337b7d0ba2014179b93f82fb247233265.sdf | proteins/9adfab96169bc0bd986d182a44782ea71c20936a4e10a4a787da94d13a0c6f19.pdb | -12.73 | 3ERT | 780cfd6e-2d7e-448a-9553-5e0abd8ba0d4 | true | false | false | ZTEAIIVUHZBCFL-RMHZUWNSSA-N | CHEMBL1650940 |
Cc1cc(O)ccc1[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]2O)C1 | ligands/4f91e2079e40eefcead9559c08db0975a582a54f7d647ee4dba1fa5366e967a5.sdf | proteins/725dd3b93090df65deb15d2279022e350c770d69de9573b451f6e4dff2058f1f.pdb | -13.21 | 3ERT | 4fb4aea3-a121-4a62-b717-e97c2ae56ff4 | true | false | false | ZTEAIIVUHZBCFL-RMHZUWNSSA-N | CHEMBL1650940 |
Cc1cc(O)ccc1[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]2O)C1 | ligands/08b2f6fe6bbd6ebeb668a27e94c78156840459a00badf373511d67de9d4c1de2.sdf | proteins/93272b7f28940f7781b46f58cb8ee84944a90c14e6fe76a1e15dc6363715d452.pdb | -11.37 | 3ERT | 28738126-7433-484b-8715-968068ff9014 | true | false | false | ZTEAIIVUHZBCFL-RMHZUWNSSA-N | CHEMBL1650940 |
Cc1cc(O)ccc1[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]2O)C1 | ligands/a97f721831ef1e562cb272d2b72c8933d1452ce48198730f8f8c64fae3ad124f.sdf | proteins/8f95e252a1bbca6716a77a8db1cdbb03efd398100a6f3daf8ae5943dee7892ad.pdb | -11.14 | 3ERT | 1ad19841-a82c-4b7e-966a-4ec4a710339b | true | false | false | ZTEAIIVUHZBCFL-RMHZUWNSSA-N | CHEMBL1650940 |
Cc1cc(O)ccc1[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]2O)C1 | ligands/a97f721831ef1e562cb272d2b72c8933d1452ce48198730f8f8c64fae3ad124f.sdf | proteins/8f95e252a1bbca6716a77a8db1cdbb03efd398100a6f3daf8ae5943dee7892ad.pdb | -11.14 | 3ERT | 0e745764-566b-4ea8-81f6-f28b5a4ce427 | true | false | false | ZTEAIIVUHZBCFL-RMHZUWNSSA-N | CHEMBL1650940 |
Cc1cc(O)ccc1[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]2O)C1 | ligands/8b3f63956f9b3f1f7e66d943c50667347cf340c4c40c04b730515aaeabd6025b.sdf | proteins/65ec1b9e9878b5ee39a9d85213bf18fa322833a9c8459f9a15b807eb70417532.pdb | -12.01 | 1ERE | 9cf43321-9be3-4079-84f2-df4fface78e7 | true | false | false | ZTEAIIVUHZBCFL-RMHZUWNSSA-N | CHEMBL1650940 |
Cc1cc(O)ccc1[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]2O)C1 | ligands/c21c960ac1b0efb2512672abea24d559d2b474be158f010be9028d86e5cd8278.sdf | proteins/7e19b84c7fa443a461b61bd6c9a8bc3ee1f93a1fa47b49883c93a2b0d3372638.pdb | -13.23 | 1ERE | 8923321f-4243-4f6d-92fc-21b324980e7b | true | false | false | ZTEAIIVUHZBCFL-RMHZUWNSSA-N | CHEMBL1650940 |
Cc1cc(O)ccc1[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]2O)C1 | ligands/460310c0e2a4cf81bf690b3551c17a171aac4b56204e28931540c82f5e29aa21.sdf | proteins/e9802ac61f0dcaf1ffc4947e16f9b97a0d2cd94705705fa5495845f121490d2d.pdb | -7.88 | 3ERT | e8d6237e-3c40-4cd3-a8c0-d7b6420693cf | true | false | false | ZTEAIIVUHZBCFL-RMHZUWNSSA-N | CHEMBL1650940 |
Cc1cc(O)ccc1[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]2O)C1 | ligands/12527240928adaad098472fd2c4951a5cf7fe62160c5cab1b64fe9656dee16a7.sdf | proteins/55c2f65ac600afff61aad6c8a087d3b31551062f28f02b195564c93a0fa8435f.pdb | -9.73 | 3ERT | 89ce1f7d-ea23-42c4-8ecc-9f03b18bf580 | true | false | false | ZTEAIIVUHZBCFL-RMHZUWNSSA-N | CHEMBL1650940 |
Cc1cc(O)ccc1[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]2O)C1 | ligands/712308f4366498db8fe645e658c376148a3a373dd88637841ecb38ae1788a703.sdf | proteins/157a4674235e5797b281911005651eaab9ad3d36c0ed4871cad8b22582383e26.pdb | -19.4 | 1ERE | 09d8fe77-72c4-4343-942e-46208f6def41 | true | false | false | ZTEAIIVUHZBCFL-RMHZUWNSSA-N | CHEMBL1650940 |
Cc1cc(O)ccc1[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]2O)C1 | ligands/cf92414945dd8ecd01fc880a026da92405943935cad6eaaa677f6ef6e59d2e79.sdf | proteins/a86fd93cfa9df6daa3c714ddf7dc90f207579d46f9acb5bdfe12fd36e99bd48d.pdb | -14.34 | 1ERE | 2e8cd69b-4f92-475e-99f6-08581212244c | true | false | false | ZTEAIIVUHZBCFL-RMHZUWNSSA-N | CHEMBL1650940 |
Cc1cc(O)ccc1[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]2O)C1 | ligands/712308f4366498db8fe645e658c376148a3a373dd88637841ecb38ae1788a703.sdf | proteins/157a4674235e5797b281911005651eaab9ad3d36c0ed4871cad8b22582383e26.pdb | -19.4 | 1ERE | 1210bddc-baee-4f51-9a7e-9a8bedfe85d6 | true | false | false | ZTEAIIVUHZBCFL-RMHZUWNSSA-N | CHEMBL1650940 |
Cc1cc(O)ccc1[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]2O)C1 | ligands/c53e6a63111404e4da99288ba997f8682d309401fb6d75def14c794f56d2f26f.sdf | proteins/348f248648fdaee8dc2cde2e258060240c2f4ca5f3a1841222fb57c7f6f88c09.pdb | -14.16 | 1ERE | 28859224-f34f-4465-aacd-2f1707a6c791 | true | false | false | ZTEAIIVUHZBCFL-RMHZUWNSSA-N | CHEMBL1650940 |
Cc1cc(O)ccc1[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]2O)C1 | ligands/cf92414945dd8ecd01fc880a026da92405943935cad6eaaa677f6ef6e59d2e79.sdf | proteins/a86fd93cfa9df6daa3c714ddf7dc90f207579d46f9acb5bdfe12fd36e99bd48d.pdb | -14.34 | 1ERE | 5dced87f-8d90-4665-8ac1-875973d6c844 | true | false | false | ZTEAIIVUHZBCFL-RMHZUWNSSA-N | CHEMBL1650940 |
Cc1cc(O)ccc1[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]2O)C1 | ligands/acdcadf78e2e1e9af48ec98693b981c337b7d0ba2014179b93f82fb247233265.sdf | proteins/9adfab96169bc0bd986d182a44782ea71c20936a4e10a4a787da94d13a0c6f19.pdb | -12.73 | 3ERT | d090d4c4-dc0a-43ce-9529-17e4479342b1 | true | false | false | ZTEAIIVUHZBCFL-RMHZUWNSSA-N | CHEMBL1650940 |
Cc1cc(O)ccc1[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]2O)C1 | ligands/712308f4366498db8fe645e658c376148a3a373dd88637841ecb38ae1788a703.sdf | proteins/157a4674235e5797b281911005651eaab9ad3d36c0ed4871cad8b22582383e26.pdb | -19.4 | 1ERE | 5fbb6d4e-ec1b-4694-9b4e-a71d955f9eb3 | true | false | false | ZTEAIIVUHZBCFL-RMHZUWNSSA-N | CHEMBL1650940 |
Cc1cc(O)ccc1[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]2O)C1 | ligands/3c364f71f1a51c175bdcb1131e3dc31d9910a6a84ae32031731c1bcac390a5ee.sdf | proteins/d0a141c99a8928b00ee4b6d490ca81958ed775bcbd44d27c8d44890048e6d564.pdb | -9.56 | 3ERT | 4be889c9-927b-4962-a7d6-605b9fe6fa37 | true | false | false | ZTEAIIVUHZBCFL-RMHZUWNSSA-N | CHEMBL1650940 |
Cc1cc(O)ccc1[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]2O)C1 | ligands/08b2f6fe6bbd6ebeb668a27e94c78156840459a00badf373511d67de9d4c1de2.sdf | proteins/93272b7f28940f7781b46f58cb8ee84944a90c14e6fe76a1e15dc6363715d452.pdb | -11.37 | 3ERT | 60aa5cfa-a6ba-4ee3-a1bf-79a70930b6de | true | false | false | ZTEAIIVUHZBCFL-RMHZUWNSSA-N | CHEMBL1650940 |
Cc1cc(O)ccc1[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]2O)C1 | ligands/8b3f63956f9b3f1f7e66d943c50667347cf340c4c40c04b730515aaeabd6025b.sdf | proteins/65ec1b9e9878b5ee39a9d85213bf18fa322833a9c8459f9a15b807eb70417532.pdb | -12.01 | 1ERE | a1721841-ff31-4aa8-a43f-d6a34605c280 | true | false | false | ZTEAIIVUHZBCFL-RMHZUWNSSA-N | CHEMBL1650940 |
Cc1cc(O)ccc1[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]2O)C1 | ligands/02983e62074a9ffc7f71a2e1619630aa79436bb15ded4eeef5ab9437f8e22f5e.sdf | proteins/630ca5c5a912a3ab0a06e1f4587a5fb7d0aec9995d8c735beb353613c92d95cf.pdb | -9.08 | 3ERT | 1133be2f-f170-4530-863c-4382cbf47952 | true | false | false | ZTEAIIVUHZBCFL-RMHZUWNSSA-N | CHEMBL1650940 |
Cc1cc(O)ccc1[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]2O)C1 | ligands/f8324c98306951bba5d6f90e610ec1faa0ae192d1ba34714b0c6f725e16fbe3d.sdf | proteins/e262284946eb616eae44075a0589074c849bdc03ab048e0aa178043d35553237.pdb | -12.34 | 3ERT | f189febe-cef6-4015-90dc-942ba6356118 | true | false | false | ZTEAIIVUHZBCFL-RMHZUWNSSA-N | CHEMBL1650940 |
Cc1cc(O)ccc1[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]2O)C1 | ligands/2e278e2f9a460a8aff9ef122da9a657fde5ae19fa559993f6a6398fbc2c937c4.sdf | proteins/0fe667e64d6920e356384e8144cfe4346bd0cf6a46fb7339deb33aa075ba412b.pdb | -11.96 | 3ERT | aa28bf8b-b5a7-4274-ba51-ff24a6f46d1d | true | false | false | ZTEAIIVUHZBCFL-RMHZUWNSSA-N | CHEMBL1650940 |
Cc1cc(O)ccc1[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]2O)C1 | ligands/947e55bee177b8a54eb554ba485191bb3937267f9ea6dbed33632ec913c4b06c.sdf | proteins/84519a35b5531eda4f0eca3535cf702297b162e163fc7bbd4536253f89e55882.pdb | -8.29 | 3ERT | 4d360863-d921-4437-a7e8-d007624ffd95 | true | false | false | ZTEAIIVUHZBCFL-RMHZUWNSSA-N | CHEMBL1650940 |
Cc1cc(O)ccc1[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]2O)C1 | ligands/2e278e2f9a460a8aff9ef122da9a657fde5ae19fa559993f6a6398fbc2c937c4.sdf | proteins/0fe667e64d6920e356384e8144cfe4346bd0cf6a46fb7339deb33aa075ba412b.pdb | -11.96 | 3ERT | 0a890723-91a5-4c59-a101-bed041420419 | true | false | false | ZTEAIIVUHZBCFL-RMHZUWNSSA-N | CHEMBL1650940 |
Cc1cc(O)ccc1[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]2O)C1 | ligands/c53e6a63111404e4da99288ba997f8682d309401fb6d75def14c794f56d2f26f.sdf | proteins/348f248648fdaee8dc2cde2e258060240c2f4ca5f3a1841222fb57c7f6f88c09.pdb | -14.16 | 1ERE | 6947dc1c-e804-4cb7-830f-3c5be3ceee28 | true | false | false | ZTEAIIVUHZBCFL-RMHZUWNSSA-N | CHEMBL1650940 |
Cc1cc(O)ccc1[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]2O)C1 | ligands/b38f62c25643165cbe3c347aa896a28554e650a72c29993286308cf715ce3e3b.sdf | proteins/ac53298fb48331413ce9fcbe3a0323737a05a6e326d5810d483fbac44fb20288.pdb | -12.02 | 3ERT | 2592bbff-9caa-47b5-9a9a-6cc3aebf6ed7 | true | false | false | ZTEAIIVUHZBCFL-RMHZUWNSSA-N | CHEMBL1650940 |
Cc1cc(O)ccc1[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]2O)C1 | ligands/200992be37add05ec00e175b1cfb620295938435f33afd674add9bc98db4a872.sdf | proteins/d8d1298a69ad4b9d0141c9ee30132d6bee8f426a4939665ac732098e67c476b8.pdb | -14.49 | 3ERT | 86d26ae9-a8a9-4974-bcb8-134f58140fe9 | true | false | false | ZTEAIIVUHZBCFL-RMHZUWNSSA-N | CHEMBL1650940 |
Cc1cc(O)ccc1[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]2O)C1 | ligands/a579d326ed0a657fdfb36bf78e226921e2ca8df5103a5a7917adb97e92943183.sdf | proteins/d5561ac32bdb901f4ab227dab8338e6b7c886acc60669f80adf5fcca121d3095.pdb | -8.59 | 3ERT | 931393e2-acd6-4feb-a097-c0cde4cfea6e | true | false | false | ZTEAIIVUHZBCFL-RMHZUWNSSA-N | CHEMBL1650940 |
Cc1cc(O)ccc1[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]2O)C1 | ligands/f54e454574214d93c5d7c465032a5351549a3648dbce35cf4ea3988de3e0c594.sdf | proteins/dd92d5142c67ce45a154e0238b3de0cc8a148a2908b9296e48b1481d6705a67b.pdb | -11.89 | 3ERT | 87d4295a-5913-4e79-9e05-726b55de4455 | true | false | false | ZTEAIIVUHZBCFL-RMHZUWNSSA-N | CHEMBL1650940 |
Cc1cc(O)ccc1[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]2O)C1 | ligands/796096a7e9763a459fc84bfb4bca58f97b5bce7936c8afed58da6f4c92854e4e.sdf | proteins/b6efbe08d91784d6d41bdffdbc991a5954107cad67e1f0341601d35d1591d98d.pdb | -9.62 | 3ERT | 519ecb4b-0cc1-446f-8f79-e96e4b32e6c0 | true | false | false | ZTEAIIVUHZBCFL-RMHZUWNSSA-N | CHEMBL1650940 |
COc1cc2c(C#N)c(N3CCCC3)nc(N)c2c(N)n1 | ligands/c7eb38663610c00c6c2277c8aa9044c40dddaf8f59448eac25f1ea3249dc1777.sdf | proteins/704e9e34ff24b7bcd98102b3507b6c8340d72520a0d6897e52ed1cf7d88aa961.pdb | -8.65 | 3ERT | a44565db-bc1b-48fa-866d-8dd612b60cb1 | true | false | false | IDEBMNCCBLHGNO-UHFFFAOYSA-N | C |
COc1cc2c(C#N)c(N3CCCC3)nc(N)c2c(N)n1 | ligands/7d400b7d46e497dd6f9a7de9ad108cf76d3aac297680c8954ca637f6c08768c6.sdf | proteins/b8e9ceb950a10f6bc7a37db59fdb369ff335f7955c522e61615e5fd5a25fa96a.pdb | -14.56 | 3ERT | 429914b1-3db8-4ed4-ae6c-eafbc3ed6dfd | true | false | false | IDEBMNCCBLHGNO-UHFFFAOYSA-N | C |
COc1cc2c(C#N)c(N3CCCC3)nc(N)c2c(N)n1 | ligands/fc9769af3d84c132dea4499f636a389a937d749b599eddfb204abc5bd5c248d6.sdf | proteins/9299b394d85e45710a0e19f0c0634cee80900aa88f3fb90f9c654c8883f8ef66.pdb | -8.28 | 3ERT | 3849542a-2c17-4f1d-a252-7e4292bfb8f7 | true | false | false | IDEBMNCCBLHGNO-UHFFFAOYSA-N | C |
COc1cc2c(C#N)c(N3CCCC3)nc(N)c2c(N)n1 | ligands/7588c65bb681b8b3f77b4815e0c7d8e0eb6bbd5ad39c80fffbad00d359284f70.sdf | proteins/f464b2f6bbe11af38267007acca7aa46d8cc9de6a3c174aa36a8e0846d02f691.pdb | -11.3 | 3ERT | 1c28a0bc-1190-4c03-bd86-bfff450f49a0 | true | false | false | IDEBMNCCBLHGNO-UHFFFAOYSA-N | C |
COc1cc2c(C#N)c(N3CCCC3)nc(N)c2c(N)n1 | ligands/0289d3772e3144ba68a08ea398aea6df8e51a48e4f32e95946775bc6c3ad12b6.sdf | proteins/882aa9c4cc5dc21ecac182ca18dfe78c88cfb57103a24d1a7fad4c4901f4dfbc.pdb | -5.25 | 3ERT | 47a73b16-7334-4b8f-bac5-db5843116f9e | true | false | false | IDEBMNCCBLHGNO-UHFFFAOYSA-N | C |
COc1cc2c(C#N)c(N3CCCC3)nc(N)c2c(N)n1 | ligands/174ecf3332c0c8762ccd4f0b035f2760e16a611927b11a03c6e4bb552d4d5b5c.sdf | proteins/16f78848644104e8ddc623764b1ccb52d01568e3a74cd8caaae6dead34f09a00.pdb | -10.33 | 3ERT | c92b45a5-4df5-4ec0-b9e1-a0c051ff1fc4 | true | false | false | IDEBMNCCBLHGNO-UHFFFAOYSA-N | C |
COc1cc2c(C#N)c(N3CCCC3)nc(N)c2c(N)n1 | ligands/39d78ad8ca2c4438b3650e161b8614f7a537c1bd976701dcf1e0fb2f8d84adfc.sdf | proteins/1ecc55e22b6f6068422ff49b5b95e6bf0cccde5d95f26bc2db2d14362d4f56c1.pdb | -16.299999 | 3ERT | 58411ecc-cc51-41d9-b154-65c6dc743468 | true | false | false | IDEBMNCCBLHGNO-UHFFFAOYSA-N | C |
COc1cc2c(C#N)c(N3CCCC3)nc(N)c2c(N)n1 | ligands/ba6aea469c45a9884f49d39aa19e32717224fde3530a1bc4086234dfdc715f12.sdf | proteins/578dea6e085a039ec214b54acdc5595eaefbe3979687553fe2d5002c58033af3.pdb | -12.59 | 3ERT | 5a213445-2485-40c9-8a31-7943a18e5f9b | true | false | false | IDEBMNCCBLHGNO-UHFFFAOYSA-N | C |
COc1cc2c(C#N)c(N3CCCC3)nc(N)c2c(N)n1 | ligands/73aa94b937a1622a9d527616cf0a2b13d5bb4e574061eb47fcabf9936c98b474.sdf | proteins/f6fa357edef9d15d055df76d96d12a2217c05aeb4d3030a086e252d15be55542.pdb | -1.63 | 3ERT | e7660008-d229-4bf4-9e7a-03a356cc4bbf | true | false | false | IDEBMNCCBLHGNO-UHFFFAOYSA-N | C |
COc1cc2c(C#N)c(N3CCCC3)nc(N)c2c(N)n1 | ligands/9b33d8e5b4b0b1b5f6cb583cf981917cde895520c9bd6dc60d4b96ee9bb97510.sdf | proteins/7ac4b34030fd15051e9fcaf52ec085e3c6833bed81a7b9a44a4b7c77d2da455c.pdb | -11.81 | 3ERT | 358cb16f-c4b3-4675-982e-890b822eda35 | true | false | false | IDEBMNCCBLHGNO-UHFFFAOYSA-N | C |
COc1cc2c(C#N)c(N3CCCC3)nc(N)c2c(N)n1 | ligands/6027e2320b01e11d4539fb3a3b77157d45ad16f6a7828f775363cd90cb361afc.sdf | proteins/136266f5779239e0c949c2ca4f9f77aa33238bb5040a04c1362cdeb4e6c74e6f.pdb | -14.58 | 3ERT | 32b5dac7-e9d0-45b1-9173-588f9868a8d8 | true | false | false | IDEBMNCCBLHGNO-UHFFFAOYSA-N | C |
COc1cc2c(C#N)c(N3CCCC3)nc(N)c2c(N)n1 | ligands/1b2b28e71441a021ed83af881ddcff96d1e185331f00abff5bd64ed4a42b8a1b.sdf | proteins/e1da2a9633de34b63340f6dc2c3698e680ac07496b9239cb8fd8efd72105280c.pdb | -8.44 | 3ERT | 3c26daa8-7458-493d-bb8a-4abe1ee8c032 | true | false | false | IDEBMNCCBLHGNO-UHFFFAOYSA-N | C |
COc1cc2c(C#N)c(N3CCCC3)nc(N)c2c(N)n1 | ligands/68580ccef5229041a5d1fa191f1c14cb98e82755272848aeabbe266399a3ee37.sdf | proteins/af4cae42490cbbd656c78f88a12347a546f271d3bf39b9cd3c4906c60e0eebcf.pdb | -9.91 | 3ERT | ff3d51f4-fb60-4ef5-92db-5b04094ee215 | true | false | false | IDEBMNCCBLHGNO-UHFFFAOYSA-N | C |
COc1cc2c(C#N)c(N3CCCC3)nc(N)c2c(N)n1 | ligands/743736e2a4d5ebe04a58caafaa9e20dbf34da3065ef7d261f274ea45a638d586.sdf | proteins/4126617e464b28d511d967a57cccc5a4b475e0bc8484859f79a636d25bde64ef.pdb | -12.5 | 3ERT | f6d118e1-3679-4da0-b854-b73376c45d1f | true | false | false | IDEBMNCCBLHGNO-UHFFFAOYSA-N | C |
COc1cc2c(C#N)c(N3CCCC3)nc(N)c2c(N)n1 | ligands/d6a588ee8117643494ba9ac59995b5862dbe30698290ef61a11602a51e6af147.sdf | proteins/6c8b2510b4424ccc37d8db3871d1e5fd69c112b9dac93302d28a88ada2d36e4a.pdb | -7.14 | 3ERT | 951d1936-45a9-4956-a481-4a34f5d49554 | true | false | false | IDEBMNCCBLHGNO-UHFFFAOYSA-N | C |
COc1cc2c(C#N)c(N3CCCC3)nc(N)c2c(N)n1 | ligands/3f9d7b2e0413bb66aa69decd296838c922a27a4f1fb4d48e1fde2f0b90a8cd26.sdf | proteins/555facfa6f3198b8ab1fee4d8d7d8da526f6cceb0db5ca0fae96cb4b2fd4cb76.pdb | -9.91 | 3ERT | dd2b4f99-fccf-4ee7-9486-f9b537b412af | true | false | false | IDEBMNCCBLHGNO-UHFFFAOYSA-N | C |
COc1cc2c(C#N)c(N3CCCC3)nc(N)c2c(N)n1 | ligands/f05890564f7aac6dbfda2e6dc4d3f70cc47b2f52296d507de0b171ef4718e777.sdf | proteins/e135233498130cd8ea11cc2d6d19aad127c13a054cee505453887d2262912918.pdb | -14.4 | 3ERT | 8c766d4d-416d-4c0d-94e8-b4a0e0b83765 | true | false | false | IDEBMNCCBLHGNO-UHFFFAOYSA-N | C |
COc1cc2c(C#N)c(N3CCCC3)nc(N)c2c(N)n1 | ligands/f7f5d99b83b7844e6417a1ebebf19c1fe1dddd662b3d1b6e7c74a9a686fdadc9.sdf | proteins/d8f741b0d7c2a94b29a336769f315d66de5be967c61cb8834c75802eae14e841.pdb | -10.21 | 3ERT | 79dd0aae-9477-4a2b-8993-bc1e708c5cdb | true | false | false | IDEBMNCCBLHGNO-UHFFFAOYSA-N | C |
COc1cc2c(C#N)c(N3CCCC3)nc(N)c2c(N)n1 | ligands/09b6da11f0361cf1fa01cb33b363b75d2e34de2253522da44e66ea56598d9dd0.sdf | proteins/7eef6d8fdef0f247e47607964b3817bfc9da95d98d09eb80e920756c5b7fa0bc.pdb | -7.38 | 3ERT | 0c695a88-844b-4859-a081-b47e430212e1 | true | false | false | IDEBMNCCBLHGNO-UHFFFAOYSA-N | C |
COc1cc2c(C#N)c(N3CCCC3)nc(N)c2c(N)n1 | ligands/6a460ff17bc596bfc5befe27ae7827e53b87ab002a213d23da9579f4a87e3c65.sdf | proteins/af5049d39c6d5f66d2f5926c71bbfb540845c41eab48c566af28d1257847a05a.pdb | -16.139999 | 3ERT | c53e798a-975c-4919-9455-e4c7ee1f7aee | true | false | false | IDEBMNCCBLHGNO-UHFFFAOYSA-N | C |
Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCC[N@@H+]3C[C@H]4C[C@H]4C3)cc2)cc1 | ligands/3c88f0cadbf33a4a3e19a4fb7536adeff3dee892356f200ad174d7e5309c5e3e.sdf | proteins/e8b5cc8178da3241aa34d0c0d91b452551a81c06510487659611e3fb83b0173e.pdb | -20.17 | 1SJ0 | e5deeee0-e1b7-49e0-a8f3-af0ade64489b | true | false | false | LXPJFKHIHBCXNT-OHGBUVMCSA-O | DUD-E |
C[C@]12CC[C@H]3[C@@H](CC=C4[C@H]5CC[C@]43CC[C@H]5O)[C@@H]1CC[C@@H]2O | ligands/f73c75508cf40190d37038ac139fdc101768369e53400752a7f307c0401faed3.sdf | proteins/79758f627fc2cc0f022a8188e8f362f0b088020e24981efee0b5a86437c4b1e2.pdb | -7.43 | 3ERT | 385d94a6-a19a-45ee-97fd-da07183ef095 | true | false | false | UVRSJXSWWHQAGL-QZTVOOIMSA-N | CHEMBL245575 |
C[C@]12CC[C@H]3[C@@H](CC=C4[C@H]5CC[C@]43CC[C@H]5O)[C@@H]1CC[C@@H]2O | ligands/a37862d404fe2b3a2fa7b297295b21a36bc9d80a0d17a533521ac8d89d014e04.sdf | proteins/d5f7bb45d7de0765cae7d520dee31a06b3f2777b5feb29c8db09a356f0605b50.pdb | -7.8 | 3ERT | 5024d046-ea85-4fdb-9973-4cde5e6067f7 | true | false | false | UVRSJXSWWHQAGL-QZTVOOIMSA-N | CHEMBL245575 |
C[C@]12CC[C@H]3[C@@H](CC=C4[C@H]5CC[C@]43CC[C@H]5O)[C@@H]1CC[C@@H]2O | ligands/4192dfa20ce0a098efaeee0cc466a41afefb621c6f3a5eeb92840c4bd65fab71.sdf | proteins/758b8cb52602c7975c627c16b9367fb61caaa8723e0af5907e298487a4c552ae.pdb | -7.82 | 3ERT | 43c45842-af9d-41f0-a8c7-636ddb8fe39b | true | false | false | UVRSJXSWWHQAGL-QZTVOOIMSA-N | CHEMBL245575 |
C[C@]12CC[C@H]3[C@@H](CC=C4[C@H]5CC[C@]43CC[C@H]5O)[C@@H]1CC[C@@H]2O | ligands/5ea2ace565f7851c9664f6fad3030d47e4a29408f50b4e3bd331b21ce888ce37.sdf | proteins/a98dd407ef8b70202502857b3f089d2aad5989ee4d03e6675bfe091382bc3328.pdb | -10.78 | 3ERT | 232be086-a53d-41f6-b318-80dbf625af92 | true | false | false | UVRSJXSWWHQAGL-QZTVOOIMSA-N | CHEMBL245575 |
C[C@]12CC[C@H]3[C@@H](CC=C4[C@H]5CC[C@]43CC[C@H]5O)[C@@H]1CC[C@@H]2O | ligands/73922cf1ca09f5a49d60cba6f4e51b7161a95fd9193a2f49db4c17d691aee3e4.sdf | proteins/cd73bf42358dbff5e77cfeef724dee0801e29f5706f0a1bca5eeb966beafaa9a.pdb | -10.59 | 3ERT | eb0fa945-ec94-47e2-b10f-2d44efe01a1c | true | false | false | UVRSJXSWWHQAGL-QZTVOOIMSA-N | CHEMBL245575 |
C[C@]12CC[C@H]3[C@@H](CC=C4[C@H]5CC[C@]43CC[C@H]5O)[C@@H]1CC[C@@H]2O | ligands/d2e701c4952667106f722b272b5bb52bd29766f889e329aceab115a3f85dfc30.sdf | proteins/74414a3718604fb2fd4f36c50d7ac66c514c13bf9950c51c46e81f8524b7e4eb.pdb | -9.61 | 3ERT | 7d975ea8-ec09-4053-9083-f6fc7ea60512 | true | false | false | UVRSJXSWWHQAGL-QZTVOOIMSA-N | CHEMBL245575 |
C[C@]12CC[C@H]3[C@@H](CC=C4[C@H]5CC[C@]43CC[C@H]5O)[C@@H]1CC[C@@H]2O | ligands/d56745333bd316569b007d59ac36bb7faad938e030f3cf168ee0e4ce122686c2.sdf | proteins/53cfb496f89879ad379c1f4f2bbc96d61da9c4793791051bb90278c1158185e2.pdb | -8.42 | 3ERT | de5de618-0041-4e1f-9cc9-31b2d92727f0 | true | false | false | UVRSJXSWWHQAGL-QZTVOOIMSA-N | CHEMBL245575 |
Oc1ccc([C@H]2Oc3ccc(O)cc3[C@H]3CCCCC[C@H]32)cc1 | ligands/4b6fa8bf77ebdbe318f6ba6b96034617cbc07cb0e40398c51c7f8dc846a5f575.sdf | proteins/29502abdc5eb272d6aae39d160f038a46578fdf6152183c424fa5501ffca4505.pdb | -16.23 | 3ERT | 42f93c4a-ebd1-46c4-b9fd-4eb7d832b1de | true | false | false | IXTYIAPVUSDHLB-SQGPQFPESA-N | CHEMBL234463 |
Oc1ccc([C@H]2Oc3ccc(O)cc3[C@H]3CCCCC[C@H]32)cc1 | ligands/176a1f1b8321c8006171dfb2196339b01ba5a278ce77a22416dfb812ab5a3589.sdf | proteins/c726f733111ddf0ab654e065da077ad98f63c3e591c815fe43b8955d87e87669.pdb | -16.889999 | 3ERT | 0ca463cd-f71d-4e3e-8ce4-68ab1ff4f2cb | true | false | false | IXTYIAPVUSDHLB-SQGPQFPESA-N | CHEMBL234463 |
Oc1ccc([C@H]2Oc3ccc(O)cc3[C@H]3CCCCC[C@H]32)cc1 | ligands/49beae57a9d5934ebd1be93ec46bbf5c81e58e2a0bf5b5d69a5060a72f0d7e25.sdf | proteins/c9e249846a52e8156597afda476af47e709754059d34793c352eec86e66c1418.pdb | -13.8 | 3ERT | 3078f09d-5f70-48c7-aa28-38bd51d91d41 | true | false | false | IXTYIAPVUSDHLB-SQGPQFPESA-N | CHEMBL234463 |
Oc1ccc([C@H]2Oc3ccc(O)cc3[C@H]3CCCCC[C@H]32)cc1 | ligands/260d13a058b3ca32bbc6b46d23ebbc1870c9030ef6583dff853b3b8e317fdf51.sdf | proteins/b4c2ca9eb8d65ac15af060f71137f57189d08c6210f8a972a1d803361eba2c9c.pdb | -9.7 | 3ERT | 0ed5105f-29a0-47ee-92d9-be73da0575c0 | true | false | false | IXTYIAPVUSDHLB-SQGPQFPESA-N | CHEMBL234463 |
Oc1ccc([C@H]2Oc3ccc(O)cc3[C@H]3CCCCC[C@H]32)cc1 | ligands/d90e159323168a89b83eea3716700946ca74e342c17659dc3b0dacebf1e1b3ee.sdf | proteins/9372ca2baeae5421f10a01fdb4dcbeb0965eba12e6435bca2b44df22d2f7b291.pdb | -11.6 | 3ERT | d1a55c66-9169-4618-8971-e6b30ca6c4a2 | true | false | false | IXTYIAPVUSDHLB-SQGPQFPESA-N | CHEMBL234463 |
Oc1ccc([C@H]2Oc3ccc(O)cc3[C@H]3CCCCC[C@H]32)cc1 | ligands/e0fccb915706c888640c196a8b6714b6959155ea856596f51f711ff43d0969b0.sdf | proteins/6792c8a181a82cf15111a8cd2b5a2a85524eac3a19551a5f68951f55dd0923c9.pdb | -16.32 | 3ERT | e5e4b3d6-a147-430a-b5c5-0910053224c1 | true | false | false | IXTYIAPVUSDHLB-SQGPQFPESA-N | CHEMBL234463 |
Oc1ccc([C@H]2Oc3ccc(O)cc3[C@H]3CCCCC[C@H]32)cc1 | ligands/c9b011af42bb6b51d03a0f659d4904d8d22c8a8154309141bd7b27f9d6fceeb2.sdf | proteins/d54089bd25936d96edc857e1940534ba2469a7ab489f0a77bfc845f1bf4df6fa.pdb | -13.37 | 3ERT | 8b29a9e9-2107-416f-9c8a-57e4ea4ed44e | true | false | false | IXTYIAPVUSDHLB-SQGPQFPESA-N | CHEMBL234463 |
Oc1ccc([C@H]2Oc3ccc(O)cc3[C@H]3CCCCC[C@H]32)cc1 | ligands/aa1b099182c9d3213f7dd6c117e2c6dcdecb4a0deee33652029c24f91e34e725.sdf | proteins/f22c2395fb63490e5b87bd1f5d89b2762beab3de9a08828c18b4dc7da1c289cb.pdb | -12.95 | 3ERT | 5037c0ad-8579-4465-9d32-8c3f96b95080 | true | false | false | IXTYIAPVUSDHLB-SQGPQFPESA-N | CHEMBL234463 |
Oc1ccc([C@H]2Oc3ccc(O)cc3[C@H]3CCCCC[C@H]32)cc1 | ligands/d9b9db6032f7306ce7f9112320cb70983bc3675ebaeeb42bf2fc6db83863b023.sdf | proteins/dbd2a11bbffa39d61636636e1616708cc1e917996cbe5ac7a172549be2bf136e.pdb | -12.78 | 3ERT | ba6c1af0-14c3-4373-8587-52c134134419 | true | false | false | IXTYIAPVUSDHLB-SQGPQFPESA-N | CHEMBL234463 |
Oc1ccc([C@H]2Oc3ccc(O)cc3[C@H]3CCCCC[C@H]32)cc1 | ligands/4d3b8e92cc77089122e08a554526fb6520bd5afe2cedc54981d759dbdaebe9ef.sdf | proteins/93f32896847092b2faa9acf31733904b4caa5fac85b1796f8b961ddd92430f7d.pdb | -16.76 | 3ERT | e4817907-f918-4a55-96cd-55f88fca7ce0 | true | false | false | IXTYIAPVUSDHLB-SQGPQFPESA-N | CHEMBL234463 |
COc1cccc(N(C)C(=O)c2ccc(-c3cccc(N(C)C)c3)s2)c1 | ligands/f3d5cecad217e36edc1754a6be9b5f4ec5e8c2a66653935b99a9f6e8c44e6d2a.sdf | proteins/0ca702e6324794dac4cbc8c363eb8472ed85b1b3d3123fa6ca98bf8da45abf7d.pdb | -14.72 | 3ERT | a23e4a2f-034f-4c1d-a0af-64fa6e505dad | true | false | false | UPDOPECMFVQKEC-UHFFFAOYSA-N | CHEMBL2324691 |
COc1cccc(N(C)C(=O)c2ccc(-c3cccc(N(C)C)c3)s2)c1 | ligands/743b8e5fb28cd730fcf7dea4a14df1530a41f88b61ec79070b49d175d66b48dc.sdf | proteins/9acbc3fec4168282dbc10bbbf1c73f12c841693bd469ce0a21581607214fc9a7.pdb | -9.63 | 3ERT | 13d7423f-2a03-4532-91ef-88a61f38fffa | true | false | false | UPDOPECMFVQKEC-UHFFFAOYSA-N | CHEMBL2324691 |
COc1cccc(N(C)C(=O)c2ccc(-c3cccc(N(C)C)c3)s2)c1 | ligands/09be4536bc46b2d37f854388cd16102237eb5b58ea60a1225e16858f1d2d2163.sdf | proteins/1aeceea55c88a51a2e6c47a73f9e57051acb4d40d3b781fc4dca917597089c09.pdb | -14.62 | 3ERT | 333958dd-1b86-4866-a77e-244eda8c843c | true | false | false | UPDOPECMFVQKEC-UHFFFAOYSA-N | CHEMBL2324691 |
COc1cccc(N(C)C(=O)c2ccc(-c3cccc(N(C)C)c3)s2)c1 | ligands/11036271a17a418cbbc731851738cf7598db6448f2316095bde3342af877af08.sdf | proteins/31f607cb1bf797ea4f7c54f6dee600d92a17f1709911316efccda5e328d0895e.pdb | -11.75 | 3ERT | 3562a171-cd11-496e-ace2-1787e341a3b5 | true | false | false | UPDOPECMFVQKEC-UHFFFAOYSA-N | CHEMBL2324691 |
COc1cccc(N(C)C(=O)c2ccc(-c3cccc(N(C)C)c3)s2)c1 | ligands/5df77d1a215a7f52a5d3ed604021bc144a358b9388c3cdda0dfc6eddb944c1eb.sdf | proteins/59b199f1506b40ee0a5b87c4f454934ab98d651a597077791a04b3dda888238d.pdb | -11.71 | 3ERT | abe7d500-009c-436f-b741-32a5940c6227 | true | false | false | UPDOPECMFVQKEC-UHFFFAOYSA-N | CHEMBL2324691 |
COc1cccc(N(C)C(=O)c2ccc(-c3cccc(N(C)C)c3)s2)c1 | ligands/172f6881c6bf1044408f3f4320da571c2780d5eefcaae0652fde4adb20282832.sdf | proteins/06e5bd31aefcfa360cc370abb5c19d2499df852fc3940cc316a79727c5520da3.pdb | -11.47 | 3ERT | f4d03685-9944-4fd2-9d2e-405cc8cb2182 | true | false | false | UPDOPECMFVQKEC-UHFFFAOYSA-N | CHEMBL2324691 |
COc1cccc(N(C)C(=O)c2ccc(-c3cccc(N(C)C)c3)s2)c1 | ligands/cbad5bbfd5a9f32ef1928144fae4b8188dcff115b135b7169b3aa8d96b5bf3af.sdf | proteins/119fdf7930d7d772f331aaff29aef4b37f3b17d4e3524c07bb008e368d483dd1.pdb | -7.31 | 3ERT | 27665227-2969-4e65-8228-b7bc7b22e823 | true | false | false | UPDOPECMFVQKEC-UHFFFAOYSA-N | CHEMBL2324691 |
COc1cccc(N(C)C(=O)c2ccc(-c3cccc(N(C)C)c3)s2)c1 | ligands/8f46237a63f63c5dda292aaa09090845435fe08a855fc4d36cb8fbe93d16cbcf.sdf | proteins/6130bccdcc7ac63bddd553c361b31c541060d9ea711f0b7f741f854125467239.pdb | -15.3 | 3ERT | 5398a335-91f4-42e3-ba7e-37ff946935cb | true | false | false | UPDOPECMFVQKEC-UHFFFAOYSA-N | CHEMBL2324691 |
COc1cccc(N(C)C(=O)c2ccc(-c3cccc(N(C)C)c3)s2)c1 | ligands/ee9ad4338a54ea2afae5b429f8125b20f2a23999d135c6dfa29bf1282f1ad7ae.sdf | proteins/c20b2c8867c98fba8ba05080abf75c5f5f1d2e7d160ef6772b5d103dfec872cb.pdb | -14.63 | 3ERT | 78da5100-37eb-48cd-93bc-7b23a9645acc | true | false | false | UPDOPECMFVQKEC-UHFFFAOYSA-N | CHEMBL2324691 |
COc1cccc(N(C)C(=O)c2ccc(-c3cccc(N(C)C)c3)s2)c1 | ligands/7787f5c058dc2aa28413867a296cfe4e6ae0a11ead4d96c6682c3614877b03d4.sdf | proteins/6787c9ff3d0592e604913aa034fba701ead9f44789ed9f3a10908651420408b2.pdb | -6.96 | 3ERT | 022267bb-3333-43db-9b46-5c6908591ae2 | true | false | false | UPDOPECMFVQKEC-UHFFFAOYSA-N | CHEMBL2324691 |
COc1cccc(N(C)C(=O)c2ccc(-c3cccc(N(C)C)c3)s2)c1 | ligands/c6ce563faaf12a415f8dc301e9cc861ef4a1be644dc8148fe562e75adba8b6f5.sdf | proteins/67da749df49f8853039a8d390c380568a6de6bd1d11cec0cf846ed32c453235a.pdb | -12.53 | 3ERT | dc5d9de8-163f-4500-9389-2b95d16aa549 | true | false | false | UPDOPECMFVQKEC-UHFFFAOYSA-N | CHEMBL2324691 |
CC(C)c1nc(-c2cnc(N)c(OC(F)(F)F)c2)cn1[C@]12C[C@](N3CCOCC3)(C1)C2 | ligands/f3c728aea9e193a60ae2c4898eb6ba86f3394b1624613ebfb8e8a61ffa1ecdcd.sdf | proteins/a003380259d67da86e64930be859d23da076394d624edec5a91d1cd439366e47.pdb | -11.33 | 3ERT | 9ec46815-3142-440b-bf58-4575bbe1480d | true | false | false | SQLZBMRCYZHGQH-BGYRXZFFSA-N | C |
CC(C)c1nc(-c2cnc(N)c(OC(F)(F)F)c2)cn1[C@]12C[C@](N3CCOCC3)(C1)C2 | ligands/3b6aa4cd110be938ee6bfdd4b87cfb0c269ba4ee0997bc7a268b02ae6e085c30.sdf | proteins/378dd98d36ec1aee946bf20e2f14dc8c494a9d26a992ff578a4ca437cff2d06c.pdb | -3.31 | 3ERT | 414aa801-f9a5-4c99-8e84-6175b49b6619 | true | false | false | SQLZBMRCYZHGQH-BGYRXZFFSA-N | C |
CC(C)c1nc(-c2cnc(N)c(OC(F)(F)F)c2)cn1[C@]12C[C@](N3CCOCC3)(C1)C2 | ligands/209dd5e23e4214fe7abc3a812a4e6cd281fb6518946dc68c1a214356c166d80f.sdf | proteins/cbae575e0de1faed1ee03bbf66ddb3193a7de6a1022c8352391e7b07e1b21095.pdb | -4.53 | 3ERT | 4d9dc9ca-1069-4cb5-b4ca-1a948f3dbf06 | true | false | false | SQLZBMRCYZHGQH-BGYRXZFFSA-N | C |
CC(C)c1nc(-c2cnc(N)c(OC(F)(F)F)c2)cn1[C@]12C[C@](N3CCOCC3)(C1)C2 | ligands/612f2dc4442af1fcbb0985ad93fc496061835a288f865f8a718602ff7c7808ef.sdf | proteins/e7db7571d905fa163b1b703f114b4021c7516d1594db91c295336d833b0b9b9e.pdb | -3.24 | 3ERT | ba17503d-2d05-4c0f-ab9a-3a561383b0fd | true | false | false | SQLZBMRCYZHGQH-BGYRXZFFSA-N | C |
COc1ccc(-c2nn(C)c(=S)n2C)cc1 | ligands/5a4286cdf0f9bfc46326a52199ad08bfd48d5b8c98d5ca313582852952a41767.sdf | proteins/78d06da16e22c2192ce72b041e050cb52d0f8cb22ca2ef6d89f39f76ca9573c1.pdb | -10.52 | 3ERT | 5d61099c-8a0c-4bad-abec-2a70acfe3bcf | true | false | false | LXDZLMUSBZHNHI-UHFFFAOYSA-N | CHEMBL22660 |
COc1ccc(-c2nn(C)c(=S)n2C)cc1 | ligands/a2f1bc39a532679dfe34530054cf34742ae1177287d3106d9b80763097ef3c30.sdf | proteins/9b99349c8d5810814f2993a996ea922e9aa26262ab6c753d2c787b90d9c4c0a9.pdb | -11.27 | 3ERT | eb0369fa-0330-4c65-9780-46231e134ffe | true | false | false | LXDZLMUSBZHNHI-UHFFFAOYSA-N | CHEMBL22660 |
COc1ccc(-c2nn(C)c(=S)n2C)cc1 | ligands/fd2bb9afba815dbff026d7260a86119f2e69895f6f71e459d589b760b54b0181.sdf | proteins/9ba033659a839981d7178bf0ecac82247cf53041fec2c9a69b0dea962ea015b0.pdb | -11.19 | 3ERT | 1c9dba9e-8b65-4e58-9334-eebd5618536f | true | false | false | LXDZLMUSBZHNHI-UHFFFAOYSA-N | CHEMBL22660 |
COc1ccc(-c2nn(C)c(=S)n2C)cc1 | ligands/91d7c174917544cbaedc29bf9396647947284656c9617794dfd0a9e1eb9f9ea3.sdf | proteins/25db14d7980f88b8f3ff1d140b70a254e0c4e4ad9323ce5258776d94c13cd8a7.pdb | -8.51 | 3ERT | d26c9633-9197-4e12-8f12-e6a288fe72b7 | true | false | false | LXDZLMUSBZHNHI-UHFFFAOYSA-N | CHEMBL22660 |
CCN(CC)c1ccc(-c2nn3c(-c4ccccc4OC)nnc3s2)cc1 | ligands/f82d9ee63c72de5da1f8bb5b7ec573f3d99a1e4afa667544fd61708b2ec49750.sdf | proteins/a87fd88ce12f61f7d506d3462bf06c191e3df1db313734a7b8d90051d42f8f50.pdb | -7.07 | 3ERT | 77cfa71f-9d18-4df3-99ec-5a2088e01636 | true | false | false | GVUJCIMICCVZOK-UHFFFAOYSA-N | CHEMBL1307769 |
CCN(CC)c1ccc(-c2nn3c(-c4ccccc4OC)nnc3s2)cc1 | ligands/ca2cad5e6df2b78f27ffda277afba542f875ecaa3aafc2dfd209727ee32c4166.sdf | proteins/7abae480a4dc0ea8c3677787d350b81e12943bda9ec96864448dc10897f5568b.pdb | -10.67 | 3ERT | 64281962-23c5-445d-9fad-2371d1942783 | true | false | false | GVUJCIMICCVZOK-UHFFFAOYSA-N | CHEMBL1307769 |
CCN(CC)c1ccc(-c2nn3c(-c4ccccc4OC)nnc3s2)cc1 | ligands/8c0a00b68d6fca570ae2d2a15f7694d9b46d37242a195a683b3f5b81a6d87186.sdf | proteins/9ed17527e76933d149ba47b81a7829b0f835fb6da326eabff2de23076d0f4c00.pdb | -10.25 | 3ERT | 5e5309c6-a1f3-4677-886b-f0650db611c1 | true | false | false | GVUJCIMICCVZOK-UHFFFAOYSA-N | CHEMBL1307769 |
CCN(CC)c1ccc(-c2nn3c(-c4ccccc4OC)nnc3s2)cc1 | ligands/7ac94553d80c2da16eaf0009fb062e3440953c0c61c41987320e7215b41838ce.sdf | proteins/bc89492fee9fc67eddca6cad91226489b0279c845d95311019d19a6324e6bc81.pdb | -12.08 | 3ERT | 7d821e4e-e424-4b03-9dd0-c9e1414a00f2 | true | false | false | GVUJCIMICCVZOK-UHFFFAOYSA-N | CHEMBL1307769 |
CCN(CC)c1ccc(-c2nn3c(-c4ccccc4OC)nnc3s2)cc1 | ligands/7dee40cd57bf793190e9b697fff0ad5f61ecca6bb52ff87249469f87e586a16f.sdf | proteins/2f7e235f5ea4ed88950336464f9fae94588d2a6a19d9ab9c8804b726e688470e.pdb | -13.43 | 3ERT | 7eb22dd9-ddb9-4c74-a26a-5114e4d4e762 | true | false | false | GVUJCIMICCVZOK-UHFFFAOYSA-N | CHEMBL1307769 |
CCN(CC)c1ccc(-c2nn3c(-c4ccccc4OC)nnc3s2)cc1 | ligands/cc453162acec963bc89273e49fdbd27c19c368fd09cd4ab32efee20c9ee27e54.sdf | proteins/dcd3387df263f64509c964468c467c2d8ba95a1d153b3008e3213419aa440177.pdb | -10.39 | 3ERT | 79f4c35d-689a-4e07-9b6e-2c0aaa18a853 | true | false | false | GVUJCIMICCVZOK-UHFFFAOYSA-N | CHEMBL1307769 |
CCN(CC)c1ccc(-c2nn3c(-c4ccccc4OC)nnc3s2)cc1 | ligands/b3689dc17046d3c38541a3521f2e82955d3c661db7280547540589a01966646f.sdf | proteins/83c2dfaad45e2f3a9993c7d43b472fabf28f46644f607bcf5797a1f622f4d6eb.pdb | -7.95 | 3ERT | 3034a3ae-e73e-418a-af42-49d77f42642c | true | false | false | GVUJCIMICCVZOK-UHFFFAOYSA-N | CHEMBL1307769 |
CCN(CC)c1ccc(-c2nn3c(-c4ccccc4OC)nnc3s2)cc1 | ligands/1e194673eccb5b3e3bd3bd55c79e5e47472fd46ea3b09887934beba44ab14654.sdf | proteins/7f3935a6b6be94c40a8a05c24bcea4545af10e38240a4c4077bf38a05fbf9352.pdb | -15.58 | 3ERT | 5373ca47-0c15-4a2c-88a5-28af7af1759a | true | false | false | GVUJCIMICCVZOK-UHFFFAOYSA-N | CHEMBL1307769 |
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