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 |
|---|---|---|---|---|---|---|---|---|---|---|
C=C(C)C(=O)c1ccc(OCc2nc(-c3ccccc3)no2)cc1C
|
ligands/f6b3b6057272759060725562c2f83b174b6d8695145482e430bb86c01dd6e6ae.sdf
|
proteins/60ea9a3229e578e58b0febc995d15811899870c36fc825837a79d63efd8a4af4.pdb
| -11.28 |
3ERT
|
62b72ff7-74da-4c2f-842b-11d2ace2be26
| true | false | false |
UCKSRLWAJDITNU-UHFFFAOYSA-N
|
C
|
C=C(C)C(=O)c1ccc(OCc2nc(-c3ccccc3)no2)cc1C
|
ligands/452a42f062ff3df7c463dece8b3bbc02b6af299180c8af611e1acb118afb128b.sdf
|
proteins/ea714f5cad844dd23f2feccc3745f038fc24528f392416302b317f34ae51c2e2.pdb
| -11.34 |
3ERT
|
c618d87c-1562-46b6-8262-e086f0b49ac6
| true | false | false |
UCKSRLWAJDITNU-UHFFFAOYSA-N
|
C
|
C=C(C)C(=O)c1ccc(OCc2nc(-c3ccccc3)no2)cc1C
|
ligands/31452ba1bbe9a7fd8d4c564ad916f5c44a510dc907b12128265216a934d36246.sdf
|
proteins/0b1510aa84fde63c470a5afaf0458322ea910252f2912b19c97617f67316a35f.pdb
| -7.51 |
3ERT
|
970e3e35-aad8-4914-b134-cc4b4569416e
| true | false | false |
UCKSRLWAJDITNU-UHFFFAOYSA-N
|
C
|
C=C(C)C(=O)c1ccc(OCc2nc(-c3ccccc3)no2)cc1C
|
ligands/9c11af9b3a38242e894aa612f19fb09eadef75c6d7be66d6a68b968b5c8b6fa8.sdf
|
proteins/c75e500bb93bac23d2a46a576441fc49a70f2c94aa106a0c4104d3fda156acb7.pdb
| -11.76 |
3ERT
|
92ed941b-249b-4756-9e13-0bf0ebfee4ec
| true | false | false |
UCKSRLWAJDITNU-UHFFFAOYSA-N
|
C
|
C=C(C)C(=O)c1ccc(OCc2nc(-c3ccccc3)no2)cc1C
|
ligands/4d098478473c8192571ead5a7a016cd6b6425aa89bb145f323295f39bab831d9.sdf
|
proteins/e0f760bdeb87737ece68d22a10b4812a0fa65b745cf62ee361ebe970f4dd8e4b.pdb
| -9.43 |
3ERT
|
3964a75a-5614-4199-83bb-6adf86e94b2a
| true | false | false |
UCKSRLWAJDITNU-UHFFFAOYSA-N
|
C
|
C=C(C)C(=O)c1ccc(OCc2nc(-c3ccccc3)no2)cc1C
|
ligands/901b269a6725a4d8c7640c51779b5319fe17db52e9eda74e14dafd88a8e7175c.sdf
|
proteins/6072b00ee0870b6176fe71deeeaa640345bd60b08373eb5cd5e9f2d369d6eaab.pdb
| -11.6 |
3ERT
|
0fc1cb8b-b3d7-4faa-ab62-c90204150bed
| true | false | false |
UCKSRLWAJDITNU-UHFFFAOYSA-N
|
C
|
C=C(C)C(=O)c1ccc(OCc2nc(-c3ccccc3)no2)cc1C
|
ligands/0496b143ed5f3b7cc9488f1f34dc38140123bd1b9206041b1d7c25f31f36660c.sdf
|
proteins/87aaf9deb1ae79e1e4bc40429796b001a6c3623516a60c1dae39b38eb8189c2d.pdb
| -8.7 |
3ERT
|
dd08f79b-69e9-4fc7-be8b-7299c9ec8407
| true | false | false |
UCKSRLWAJDITNU-UHFFFAOYSA-N
|
C
|
C=C(C)C(=O)c1ccc(OCc2nc(-c3ccccc3)no2)cc1C
|
ligands/43286540b260ce0149d11174cd7a0246edb0915485723f0b4ef5e43d3467f86f.sdf
|
proteins/f3000d105c2beec3560951acfcc737742dfc2df8f9ec24cefe5be9b439461990.pdb
| -10.76 |
3ERT
|
50ea9f78-840d-4bab-aab9-22faff3b6538
| true | false | false |
UCKSRLWAJDITNU-UHFFFAOYSA-N
|
C
|
C=C(C)C(=O)c1ccc(OCc2nc(-c3ccccc3)no2)cc1C
|
ligands/b1e468da9d2dba301c7fb6aa8cae1d9a2273a0bc8d5c4415d1644841a86edbcd.sdf
|
proteins/ec654d52297526cb9b14bdeadbc04d5eddea73c62c9466c6dddb91ee343c4409.pdb
| -8.63 |
3ERT
|
c4024b15-596f-45bb-bf41-0571e9febb5f
| true | false | false |
UCKSRLWAJDITNU-UHFFFAOYSA-N
|
C
|
C=C(C)C(=O)c1ccc(OCc2nc(-c3ccccc3)no2)cc1C
|
ligands/aba8938185a6c37a25b5294dcf93213d59adbda7aa0dd5c8c29164b0cbd53a86.sdf
|
proteins/1e075ed7d2449ed4dfc39ac22e8f66b85796a15fa9e0d607d56932350579d6c7.pdb
| -11.96 |
3ERT
|
254de474-90f3-4bf9-99f9-8b17685324f4
| true | false | false |
UCKSRLWAJDITNU-UHFFFAOYSA-N
|
C
|
COC(=O)c1c([N-]S(=O)(=O)c2cccs2)sc2c1CCCC2
|
ligands/f0f3a8859140f724fe077e11fb43f615ff97834c882584bbe998f43f9614aad7.sdf
|
proteins/da0cce9b131fb89ab4bb168a9596297d929216823edc23495fb460b80ea9e2e5.pdb
| 0.16 |
3ERT
|
59bb5d4d-fe10-4891-8e77-9b508255c5dd
| true | false | false |
HIBLEEZKMOARPZ-UHFFFAOYSA-M
|
C
|
COC(=O)c1c([N-]S(=O)(=O)c2cccs2)sc2c1CCCC2
|
ligands/984a8b318df81a3367d21c4ffc3197be3c3d914fc50cd306b874d0c0f4a17995.sdf
|
proteins/dc100c74b3d8daea0b2c53be828e6501c6f2ba894c107a75d4e6a7a8916010b5.pdb
| -3.48 |
3ERT
|
932dc191-152c-4c67-8363-ef83671a696d
| true | false | false |
HIBLEEZKMOARPZ-UHFFFAOYSA-M
|
C
|
COC(=O)c1c([N-]S(=O)(=O)c2cccs2)sc2c1CCCC2
|
ligands/77459951063507d7869b74b635a49c68bbf9826fa73425c4207ffa16cc160de1.sdf
|
proteins/530649bf900c3c3789a85d0db574aae031424972e630516a62cb1087d2b366ed.pdb
| -0.63 |
3ERT
|
7c8c6251-12ca-4de2-abf3-0a2ee69c6127
| true | false | false |
HIBLEEZKMOARPZ-UHFFFAOYSA-M
|
C
|
COC(=O)c1c([N-]S(=O)(=O)c2cccs2)sc2c1CCCC2
|
ligands/ad9196831cd4f33d7ed826eb976a8c62aba757626965f29ca0932407a04ee030.sdf
|
proteins/c48d49ed6d243fa63bdafd3f216cf87bf910b897f6917cce3061d9fbb3abab05.pdb
| -3.31 |
3ERT
|
ca19196c-e715-404b-bd7e-7eab4dada4cb
| true | false | false |
HIBLEEZKMOARPZ-UHFFFAOYSA-M
|
C
|
COC(=O)c1c([N-]S(=O)(=O)c2cccs2)sc2c1CCCC2
|
ligands/0f2e1b42f280bbe7bde633bbb763ddefafba5ff283bfe4ea978bd912b1f60d04.sdf
|
proteins/f9e337d89b9727683a61acb60dba429059c3cfef698e22dd587cbf278114f158.pdb
| -1.99 |
3ERT
|
695f153c-1bf9-4edf-91f4-27cde79adbf3
| true | false | false |
HIBLEEZKMOARPZ-UHFFFAOYSA-M
|
C
|
COC(=O)c1c([N-]S(=O)(=O)c2cccs2)sc2c1CCCC2
|
ligands/bde49c525a44f2e700f29af8b71f039f5e5d4d9cb54a45f5f6f41c2b513cf800.sdf
|
proteins/5d14da7b4a80bbb8d20a80c4c0de83e2c556cbf41502a08b1d5971672c1ab023.pdb
| 0.15 |
3ERT
|
c7f5ed5b-8a49-4d2c-9124-81624a136199
| true | false | false |
HIBLEEZKMOARPZ-UHFFFAOYSA-M
|
C
|
COC(=O)c1c([N-]S(=O)(=O)c2cccs2)sc2c1CCCC2
|
ligands/69f59f5a869a45b2680c9f30125e7a2b32383ed751936366848c0b4867bc535e.sdf
|
proteins/aaaa89e785054063a2ae5db1d9584444a050c8689a6dd07d8bf1d9adacd2b211.pdb
| 1.29 |
3ERT
|
0fd3a935-79e8-4999-bf0c-f7fe26f4b684
| true | false | false |
HIBLEEZKMOARPZ-UHFFFAOYSA-M
|
C
|
COC(=O)c1c([N-]S(=O)(=O)c2cccs2)sc2c1CCCC2
|
ligands/ff71c62d895e23910c6de47181a1c9dfa8e32969a19695913c22d064312da21e.sdf
|
proteins/119e619c7bad640953684e626f844bfdcc2e40c00d83acac103636b1438fb5bf.pdb
| 3.61 |
3ERT
|
8e627f52-2352-4074-8830-a38346c4a305
| true | false | false |
HIBLEEZKMOARPZ-UHFFFAOYSA-M
|
C
|
COC(=O)c1c([N-]S(=O)(=O)c2cccs2)sc2c1CCCC2
|
ligands/78263c3d429ace61682fb1a5f808f2f9d57883c881f202ed5d6bca2acc6e9eef.sdf
|
proteins/138229dd3f216022bde1c6e2507b7a3b59c7137bf9bae0aae4ebdb564d34cc5f.pdb
| -0.68 |
3ERT
|
37bbcc58-209d-4f33-b9f1-e6cf527825f4
| true | false | false |
HIBLEEZKMOARPZ-UHFFFAOYSA-M
|
C
|
COC(=O)c1c([N-]S(=O)(=O)c2cccs2)sc2c1CCCC2
|
ligands/8c491a95532520b2ac699cf1c2352c05be1255781dfa197ba5df02a9c0a32bfc.sdf
|
proteins/9f137382a57a8cf9aa5d55a19657e5ee966854bf91a2b9dc46faeb0b428a490f.pdb
| -2.73 |
3ERT
|
4a8042be-5817-495e-a35f-35f615a2d276
| true | false | false |
HIBLEEZKMOARPZ-UHFFFAOYSA-M
|
C
|
COC(=O)c1c([N-]S(=O)(=O)c2cccs2)sc2c1CCCC2
|
ligands/94b1c9ebb992146348df188a5d61c0f5c3c607e83adfc2a3cc2a10b2e6c91419.sdf
|
proteins/07a51b52acb71e66ba48a230d084291fa9efd46bdb41c9654bd7dd3e04b37146.pdb
| 1.66 |
3ERT
|
be131117-e5a9-4e5a-99d6-965fb183f615
| true | false | false |
HIBLEEZKMOARPZ-UHFFFAOYSA-M
|
C
|
COC(=O)c1c([N-]S(=O)(=O)c2cccs2)sc2c1CCCC2
|
ligands/59069b1ddbb792fd2969855ff440b5bee61f7a6fc18778b90e2d9c0482af36eb.sdf
|
proteins/bce178b6e36e3ef724a416b5ffb54336df58b7e9b665d2e0548751cf2b1dbad2.pdb
| -3.62 |
3ERT
|
e753b1df-729b-47a2-9d2d-6485a2cd39f2
| true | false | false |
HIBLEEZKMOARPZ-UHFFFAOYSA-M
|
C
|
COC(=O)c1c([N-]S(=O)(=O)c2cccs2)sc2c1CCCC2
|
ligands/0ce966ec6d56bcee353d7e129af90d102bb22b5ed239e5399560518d9828a4bb.sdf
|
proteins/7a7ae59613967809f2f15ed907598d2f9f0894db1ed53e71bf16f9d99a975e8e.pdb
| 2.76 |
3ERT
|
9b9a5d0e-9300-4509-9414-b615040a0aaa
| true | false | false |
HIBLEEZKMOARPZ-UHFFFAOYSA-M
|
C
|
COC(=O)c1c([N-]S(=O)(=O)c2cccs2)sc2c1CCCC2
|
ligands/1400e996e1c5ba85405da377a9503c480bed90236efa65f996ed5ed51e72666e.sdf
|
proteins/2abd9152e0a84dda8b37667c2e4d4ecf2cedf8d5b392cb16cc469eda81d5a792.pdb
| 0.12 |
3ERT
|
7d79a845-bc8a-40e1-95f7-99c745c48281
| true | false | false |
HIBLEEZKMOARPZ-UHFFFAOYSA-M
|
C
|
COC(=O)c1c([N-]S(=O)(=O)c2cccs2)sc2c1CCCC2
|
ligands/47ef9a737e6561eca3e525a542747df5d9a80cc410bcf75302a1270aee22cff2.sdf
|
proteins/87f982eadd9798f4a37799e0a947d5e3181be18665de57c092bbe91e9752c72f.pdb
| -0.97 |
3ERT
|
4ce9977c-f8f5-4e29-948c-fc1c7c75974d
| true | false | false |
HIBLEEZKMOARPZ-UHFFFAOYSA-M
|
C
|
COC(=O)c1c([N-]S(=O)(=O)c2cccs2)sc2c1CCCC2
|
ligands/b6c00ae82e6197a76c8135498a69f2f3b5b15708d8ba19adc686bcb77b6de4b2.sdf
|
proteins/d5aaba5e8f265a483ca975a5d9ea3d20b528a681bb297b635046fc9ff3af3479.pdb
| 4.37 |
3ERT
|
d0969c29-74f1-4a25-8eb9-36bf14f0d694
| true | false | false |
HIBLEEZKMOARPZ-UHFFFAOYSA-M
|
C
|
COC(=O)c1c([N-]S(=O)(=O)c2cccs2)sc2c1CCCC2
|
ligands/d1c91db18b4cce4f9bdcab90d7700ce131d997f9485273b915b0a9e87a134f4c.sdf
|
proteins/157ea89eca6b2e4a704a4210e08e947dd0aeb836d4521226dee29d1b8839418a.pdb
| 1.46 |
3ERT
|
d76f235b-9a59-42a5-b7fa-0731feebd15c
| true | false | false |
HIBLEEZKMOARPZ-UHFFFAOYSA-M
|
C
|
COC(=O)c1c([N-]S(=O)(=O)c2cccs2)sc2c1CCCC2
|
ligands/af8e339e44b53fadcdc4eb15644882783bdf19b4f6c65db0bdc935b426e57d68.sdf
|
proteins/eb2d7ae04143cc7e01fe6ecefa48bbb9fd1bd40c12fb9e9722f06216efc3c736.pdb
| -2.66 |
3ERT
|
2428f162-f397-4d6e-9321-ea9cd8fd63aa
| true | false | false |
HIBLEEZKMOARPZ-UHFFFAOYSA-M
|
C
|
COC(=O)c1c([N-]S(=O)(=O)c2cccs2)sc2c1CCCC2
|
ligands/42881bfe30184f1c9c080392f4dceda24999b1a1b4c1e66e8849a1298dd0beff.sdf
|
proteins/d47e9b8f4ba12d29c8277c16e11a235869951498160905ce266f37682b222c02.pdb
| -9.26 |
3ERT
|
81086a04-56b5-4129-99d8-fd8414660a4b
| true | false | false |
HIBLEEZKMOARPZ-UHFFFAOYSA-M
|
C
|
COC(=O)c1c([N-]S(=O)(=O)c2cccs2)sc2c1CCCC2
|
ligands/f5be77518d50cdf0c4f941a41364005b9067c738aef97da0f482551060f3f211.sdf
|
proteins/6a083d6344a5c889c79aca01016d8d635675e037ce1a816a46afc456a7c8dd9e.pdb
| -2.15 |
3ERT
|
85c439dd-177d-481d-9949-195ca6b607f5
| true | false | false |
HIBLEEZKMOARPZ-UHFFFAOYSA-M
|
C
|
CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(-c4ccc(OC)cc4)n3N)ccc21
|
ligands/3dd5f2e4620a2367eb9883be741ace5a0ee13673085c2d7547166b42d8352126.sdf
|
proteins/fe98cc65ddc19e8a865f7d25d8533db89aca2729e14ff2367d3588ed7d6f211f.pdb
| -14.64 |
3ERT
|
55572445-1cf7-47b5-a0ee-041ecf87053b
| true | false | false |
GJNVYCCWYGSTRP-UHFFFAOYSA-N
|
CHEMBL1596554
|
CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(-c4ccc(OC)cc4)n3N)ccc21
|
ligands/27e590982c47e2241df3980fae73a5e8d5f7ad0f03da5c3de68cdc0f03f88682.sdf
|
proteins/a1a1be26909e84a9c7c214634224717d5b2f428da9af878e5a28519c9ffbe2ad.pdb
| -8.92 |
3ERT
|
5e150682-e17d-43da-8a6f-d68cec2b61b4
| true | false | false |
GJNVYCCWYGSTRP-UHFFFAOYSA-N
|
CHEMBL1596554
|
CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(-c4ccc(OC)cc4)n3N)ccc21
|
ligands/22f62d6df9aef87ab02debbb7f83bf2a1fac43ecb6cb48a56f912853e2347c3e.sdf
|
proteins/294b5ea51f27e6760c8d90d34ba589b0b893186b162cf072818edde9b1d2e9e0.pdb
| -13.74 |
3ERT
|
e6b8f3a3-5a20-491d-8d5e-be9739f26027
| true | false | false |
GJNVYCCWYGSTRP-UHFFFAOYSA-N
|
CHEMBL1596554
|
CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(-c4ccc(OC)cc4)n3N)ccc21
|
ligands/47394cce69852ec6b4db74fea95f3f7273caf7e24f67864c1f493f971e587f8d.sdf
|
proteins/ec6788ef83fc344be3980dcf7edbccd5dcfa10e841329511c14d2a1717a604f0.pdb
| -12.99 |
3ERT
|
20cf101d-6516-4fdb-a557-c817e1bceb7e
| true | false | false |
GJNVYCCWYGSTRP-UHFFFAOYSA-N
|
CHEMBL1596554
|
CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(-c4ccc(OC)cc4)n3N)ccc21
|
ligands/b5bc8c4a1a779bc17223ffa9f34bd2733a1c19218c68e6f1559092c8bb7bfd4d.sdf
|
proteins/b91a01b5c9fb48eb10d7f63cb508c912e0681f72536b2b5395bac902119ae28c.pdb
| -12.25 |
3ERT
|
3185d735-5a88-4d02-a41c-89c4b28696d3
| true | false | false |
GJNVYCCWYGSTRP-UHFFFAOYSA-N
|
CHEMBL1596554
|
CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(-c4ccc(OC)cc4)n3N)ccc21
|
ligands/d4914686f05d723dc6cc61add6a3be6d8fd9da0929a31f31263e0d45e7a0f013.sdf
|
proteins/b8b2ca6f2e98ecba559c301391a0d5111b640be1b2095c838dc292c50d917bdf.pdb
| -13.43 |
3ERT
|
4e14a644-ec37-4b92-8128-ba2a3dd05dd5
| true | false | false |
GJNVYCCWYGSTRP-UHFFFAOYSA-N
|
CHEMBL1596554
|
CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(-c4ccc(OC)cc4)n3N)ccc21
|
ligands/1e187fc60371d4e86687b53c04731ee6d2b4811e1aca9a80e42e1e91ffdf22fd.sdf
|
proteins/c180e7d125b6f53cfc58de084c6213366278b857f3dc486157148564b349205d.pdb
| -11.98 |
3ERT
|
d0880349-e6f9-4d00-9d6c-59dc0b356827
| true | false | false |
GJNVYCCWYGSTRP-UHFFFAOYSA-N
|
CHEMBL1596554
|
CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(-c4ccc(OC)cc4)n3N)ccc21
|
ligands/811719452b8fb5d79021fdaf14556dbdaa52a0798e4ed0e6e5b15aea00cffc24.sdf
|
proteins/e3745c0343f0a589daaad6085f0359ec297c89a42cee2503aefe647fa4e94be3.pdb
| -13.15 |
3ERT
|
ce269f3d-47f7-424e-ba83-c3804b431f5b
| true | false | false |
GJNVYCCWYGSTRP-UHFFFAOYSA-N
|
CHEMBL1596554
|
CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(-c4ccc(OC)cc4)n3N)ccc21
|
ligands/167becfb9760245ec307755abcb7f51737eb11e3a6b3df052ab40fe8af35bbc7.sdf
|
proteins/1acc57859935ccca10eb6c7ca50f747f879b6a7fd373fdc1aabdf7864a2a3095.pdb
| -13.73 |
3ERT
|
e5864db5-585b-4ce5-8ef4-af5650f77f7e
| true | false | false |
GJNVYCCWYGSTRP-UHFFFAOYSA-N
|
CHEMBL1596554
|
CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(-c4ccc(OC)cc4)n3N)ccc21
|
ligands/c254af7694c558ec8c3b8bf7b98a2ad7bd9d161b296536cdf313eed03ffa06da.sdf
|
proteins/66743dbe5c8b017388b378ac571af91fb7a5b6e155bf67a03c3c032641b63bae.pdb
| -14.64 |
3ERT
|
6faecde6-1072-47fd-b139-fe85193556e1
| true | false | false |
GJNVYCCWYGSTRP-UHFFFAOYSA-N
|
CHEMBL1596554
|
CC(F)(F)c1cc(F)ccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)[O-])cc1
|
ligands/d34a4853cfecf57463d2d7485ba2269c7d56432378c7cf2493e023f9835bf327.sdf
|
proteins/29ceffd954d6f18322efc51545246b4a54cbfe86f32f824631550c5c74ebebbd.pdb
| -24.5 |
1SJ0
|
a7ca7009-fa24-44b2-b71e-b535bd191e2a
| true | false | false |
SJXNPGGVGZXKKI-NYYWCZLTSA-M
|
DUD-E
|
CC(F)(F)c1cc(F)ccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)[O-])cc1
|
ligands/5cc09626a9b2d1d912fbfc4973f0b7c0a08d618da293ead418c333dbabcf1904.sdf
|
proteins/29ceffd954d6f18322efc51545246b4a54cbfe86f32f824631550c5c74ebebbd.pdb
| -24.040001 |
1SJ0
|
2a92f99d-e9c6-452c-86ed-dcf6bf4fc407
| true | false | false |
SJXNPGGVGZXKKI-NYYWCZLTSA-M
|
DUD-E
|
COc1cc(OC)cc(-c2nnc([C@@]3(Cc4ccccc4)OC(=O)N([C@H](C)c4ccccc4)C3=O)o2)c1
|
ligands/7c176a8af53299e9e71050a466723b50464cb79c40d28f5641b6836ed404502b.sdf
|
proteins/2f6dd57976327264deec9d4cd42e22156340bc47b35e728e8aba98150769f3b4.pdb
| -11.6 |
3ERT
|
8b02d359-7893-46b1-95b4-340775404bcf
| true | false | false |
HIVDHOVSADNOOW-KWMCUTETSA-N
|
CHEMBL3234858
|
COc1cc(OC)cc(-c2nnc([C@@]3(Cc4ccccc4)OC(=O)N([C@H](C)c4ccccc4)C3=O)o2)c1
|
ligands/e5a0fb2f10c5007f01bc134a50afb93b7cbe7ede24ed1d9908d630dde237fdc5.sdf
|
proteins/e0656c82023154707984c80bb9d5d2058c196c24b508a7fcb93bb80451b5e119.pdb
| -9.54 |
3ERT
|
7f86f0b5-2128-47c0-bfc5-c7cc589ae594
| true | false | false |
HIVDHOVSADNOOW-KWMCUTETSA-N
|
CHEMBL3234858
|
COc1cc(OC)cc(-c2nnc([C@@]3(Cc4ccccc4)OC(=O)N([C@H](C)c4ccccc4)C3=O)o2)c1
|
ligands/e97c0af2f99483f304e00fbd6033b15763c36b121bddac5c2ce9ba422d443408.sdf
|
proteins/4373dfe93a676a4739e2db786e1ac81e9fc5bfd46ccaf5b3d06f03c785f811f5.pdb
| -11.31 |
3ERT
|
b96e1797-72b0-44bb-914f-3c4371f4ca3b
| true | false | false |
HIVDHOVSADNOOW-KWMCUTETSA-N
|
CHEMBL3234858
|
COc1cc(OC)cc(-c2nnc([C@@]3(Cc4ccccc4)OC(=O)N([C@H](C)c4ccccc4)C3=O)o2)c1
|
ligands/2141559338a600170794c9eaad98ef93224f6a522a5d4d646b72ba15a9ce84cd.sdf
|
proteins/c2301197618072429951f319aa9e48d741cbf8d8cfea34dda198242a83855859.pdb
| -11.26 |
3ERT
|
41c062c9-0614-4a58-a2db-8ba0c0013f71
| true | false | false |
HIVDHOVSADNOOW-KWMCUTETSA-N
|
CHEMBL3234858
|
COc1cc(OC)cc(-c2nnc([C@@]3(Cc4ccccc4)OC(=O)N([C@H](C)c4ccccc4)C3=O)o2)c1
|
ligands/4c800c6052c507a4e13eeae49d9a51d0d5f21275656f5eadfe35d3437dc1a912.sdf
|
proteins/71d6c18dc3d7a5e29e143dc3bc5977d6040ac4e6f51db95c0510457863f14012.pdb
| -14.02 |
3ERT
|
a60e4d4c-2a1f-4e68-9805-f1d92086460a
| true | false | false |
HIVDHOVSADNOOW-KWMCUTETSA-N
|
CHEMBL3234858
|
COc1cc(OC)cc(-c2nnc([C@@]3(Cc4ccccc4)OC(=O)N([C@H](C)c4ccccc4)C3=O)o2)c1
|
ligands/2b4050edebae5d7251e31fa772015e0fed13bed162437786a928bca13249f0eb.sdf
|
proteins/5ce79b73f510415ddfb2eb7913de6d7e1d66a6e8268a690a9427a1d668ff237c.pdb
| -10.05 |
3ERT
|
be60a0b6-7d80-4ce4-aa1e-25a79d624bea
| true | false | false |
HIVDHOVSADNOOW-KWMCUTETSA-N
|
CHEMBL3234858
|
COc1cc(OC)cc(-c2nnc([C@@]3(Cc4ccccc4)OC(=O)N([C@H](C)c4ccccc4)C3=O)o2)c1
|
ligands/94d03f4481f21e8d8bf9322aa0c6b13256e7a208552846cab4570fb51243550e.sdf
|
proteins/6e710d950b40caa58ee10091a32d5875397ff2dbf356c256871e2179b8b3193f.pdb
| -11.25 |
3ERT
|
83e20526-864f-4770-94aa-1e687f2f907d
| true | false | false |
HIVDHOVSADNOOW-KWMCUTETSA-N
|
CHEMBL3234858
|
COc1cc(OC)cc(-c2nnc([C@@]3(Cc4ccccc4)OC(=O)N([C@H](C)c4ccccc4)C3=O)o2)c1
|
ligands/2579cd96bc654d7565678149c2f95cd6dd1e317328ced17827e4a27d890a4b2b.sdf
|
proteins/61d5a62cb79323cf68a74d0077d9efbc139071d08b5b8b25fea1a32fb919497f.pdb
| -10.59 |
3ERT
|
f2547707-177d-42cb-8723-c7dc8b42dbc4
| true | false | false |
HIVDHOVSADNOOW-KWMCUTETSA-N
|
CHEMBL3234858
|
COc1cc(OC)cc(-c2nnc([C@@]3(Cc4ccccc4)OC(=O)N([C@H](C)c4ccccc4)C3=O)o2)c1
|
ligands/43ded5eccc54b031a547ac01a514fb89c81a2a01767f47f72e3fb3f3a78e96c1.sdf
|
proteins/fc9a4c5b5f34fe9e33a74c70fbeaf8dbd4d82b8edb2ba4ce2480f875eec40e98.pdb
| -12.68 |
3ERT
|
fb12a82b-a1f5-4e6c-99e1-3c224c3535f6
| true | false | false |
HIVDHOVSADNOOW-KWMCUTETSA-N
|
CHEMBL3234858
|
COc1cc(OC)cc(-c2nnc([C@@]3(Cc4ccccc4)OC(=O)N([C@H](C)c4ccccc4)C3=O)o2)c1
|
ligands/e535863dd17ae152e7db787690bd82eb72665f43aab8be9527410ebc5723d40d.sdf
|
proteins/51b873d57afc9a59191127a41c25a6822650a401184fc908e0d33853e4f59acc.pdb
| -9.84 |
3ERT
|
c8916165-8ceb-4a6c-b38f-19847653679e
| true | false | false |
HIVDHOVSADNOOW-KWMCUTETSA-N
|
CHEMBL3234858
|
COc1cc(OC)cc(-c2nnc([C@@]3(Cc4ccccc4)OC(=O)N([C@H](C)c4ccccc4)C3=O)o2)c1
|
ligands/c4194e78dafebd81e6dfa6d1043241ad8ab28a3e8146c693ba47d8185ea5d184.sdf
|
proteins/7b13a1aba6b0527e2c4629570bb0b77d7436b9c30ba412b53fe8d8d413a37c10.pdb
| -11.41 |
3ERT
|
87bd01cf-05eb-45f1-9ea2-9c18fe6193a4
| true | false | false |
HIVDHOVSADNOOW-KWMCUTETSA-N
|
CHEMBL3234858
|
COc1cc(OC)cc(-c2nnc([C@@]3(Cc4ccccc4)OC(=O)N([C@H](C)c4ccccc4)C3=O)o2)c1
|
ligands/7ab9a1262076a277954d5dd596d2af973114be8241eb0a474f254443308efe05.sdf
|
proteins/e823f52b2a0c3a9632ecf1c10361b80e54582e285530a0d65cf8e507b3f54786.pdb
| -10.86 |
3ERT
|
bee06fd0-a912-4823-8401-ed680904f903
| true | false | false |
HIVDHOVSADNOOW-KWMCUTETSA-N
|
CHEMBL3234858
|
COc1cc(OC)cc(-c2nnc([C@@]3(Cc4ccccc4)OC(=O)N([C@H](C)c4ccccc4)C3=O)o2)c1
|
ligands/5832c4b57121546212ea456ac34345cde877564b2478e403f6b87c8bc4f492b8.sdf
|
proteins/921b3351d90bc7e5fffd992bdbbc8d2556e39c03862d87a8b6dbf3ba63a98000.pdb
| -14.47 |
3ERT
|
0fb48900-72c6-4df8-bfcf-3f0b00534d6c
| true | false | false |
HIVDHOVSADNOOW-KWMCUTETSA-N
|
CHEMBL3234858
|
COc1cc(OC)cc(-c2nnc([C@@]3(Cc4ccccc4)OC(=O)N([C@H](C)c4ccccc4)C3=O)o2)c1
|
ligands/1a669f3676aec2dc5f2ad35bd296a55544507f35caef46d1dc1150ea372131a5.sdf
|
proteins/b0a19425cca3762e28f8d67210439911174624fb9de6a8bc2abee1a28e34a583.pdb
| -11.66 |
3ERT
|
b8d686a2-c536-4cd0-b179-96ebc3ebfb1b
| true | false | false |
HIVDHOVSADNOOW-KWMCUTETSA-N
|
CHEMBL3234858
|
COc1cc(OC)cc(-c2nnc([C@@]3(Cc4ccccc4)OC(=O)N([C@H](C)c4ccccc4)C3=O)o2)c1
|
ligands/a1914498dad193f8d815575dc646575aa72141890ae5cf8bd50880dca5e191f9.sdf
|
proteins/7eb7f5d2da29c367a07270555237a946e14c92f37ef39d5147b2bb677e56817b.pdb
| -11.26 |
3ERT
|
f0503ba3-6d75-4eac-8ca4-26243e1ec5bb
| true | false | false |
HIVDHOVSADNOOW-KWMCUTETSA-N
|
CHEMBL3234858
|
COc1cc(OC)cc(-c2nnc([C@@]3(Cc4ccccc4)OC(=O)N([C@H](C)c4ccccc4)C3=O)o2)c1
|
ligands/ad4c3ace15bc588167d11977f00064f77963fbf44524f752d93aff7c2886036e.sdf
|
proteins/2c609ff0f9c48fe8662061b3b817f2fdee5163f729fdff7be29eb03df9491730.pdb
| -13 |
3ERT
|
c6c74675-cb60-48fa-9c62-848bce66ade1
| true | false | false |
HIVDHOVSADNOOW-KWMCUTETSA-N
|
CHEMBL3234858
|
COc1cc(OC)cc(-c2nnc([C@@]3(Cc4ccccc4)OC(=O)N([C@H](C)c4ccccc4)C3=O)o2)c1
|
ligands/a2669986c46edfe7b27c1534e6d724ad1f81e281ce4400298f519d2e911110a8.sdf
|
proteins/761b9b9f656e7f27f1bbd255950e1806278791f809517ed0344cfc4e36f81fbc.pdb
| -12.03 |
3ERT
|
aa2af057-0fa1-4d56-8125-b124923dea11
| true | false | false |
HIVDHOVSADNOOW-KWMCUTETSA-N
|
CHEMBL3234858
|
COc1cc(OC)cc(-c2nnc([C@@]3(Cc4ccccc4)OC(=O)N([C@H](C)c4ccccc4)C3=O)o2)c1
|
ligands/d65ec02c46ce45ecacdab295faf761e49d9470ba81b56e4cd6a5fb2fa1edb628.sdf
|
proteins/6e90206cc6763f4cb5e7bf64296d349ebe2e4dc05923352691fbaabd852a0152.pdb
| -11.01 |
3ERT
|
e15ff798-ea29-4fe0-91a3-6e942b8512f6
| true | false | false |
HIVDHOVSADNOOW-KWMCUTETSA-N
|
CHEMBL3234858
|
COc1cc(OC)cc(-c2nnc([C@@]3(Cc4ccccc4)OC(=O)N([C@H](C)c4ccccc4)C3=O)o2)c1
|
ligands/2dbaaff1c8b0a78513a1292a2b885499d1171d83e8a0aedc4c616d29e1c2e120.sdf
|
proteins/f01978c369ad58566150981d52f8ce48357865ed342bdf17014361ac93dc5a67.pdb
| -10.67 |
3ERT
|
36f284ff-822c-43c0-9311-902c8e053904
| true | false | false |
HIVDHOVSADNOOW-KWMCUTETSA-N
|
CHEMBL3234858
|
COc1cc(OC)cc(-c2nnc([C@@]3(Cc4ccccc4)OC(=O)N([C@H](C)c4ccccc4)C3=O)o2)c1
|
ligands/7f9d79ab652be96c14b5b2929f2d9d5aed0352aa6ef604056f4a82a671695e21.sdf
|
proteins/d1e7ded7cc06e129e0a33a3c0ec48f09608dda62cf50442f5ca7a3cc215a925a.pdb
| -9.48 |
3ERT
|
5b0df39f-cb83-4d92-8e6a-dced7f335cb7
| true | false | false |
HIVDHOVSADNOOW-KWMCUTETSA-N
|
CHEMBL3234858
|
COc1ccc(/N=C(/c2ccccc2)n2nc(C)cc2C)cc1
|
ligands/ab65dd985f1ddfa42ef185ba342b47d5c4fa25cb95779c6a1854e65552e07084.sdf
|
proteins/46f937f25d412aa608975a24ae39e74ee7f65e82fc88ae28a50f366100a4ce50.pdb
| -9.28 |
3ERT
|
0ea2ce21-965c-4a92-9617-7abf64bade53
| true | false | false |
BNRBNIQBXJGLNI-VXPUYCOJSA-N
|
CHEMBL36480
|
COc1ccc(/N=C(/c2ccccc2)n2nc(C)cc2C)cc1
|
ligands/9313ac0ae7b0c189c99125ba7049b50f2cf25e670076ec9d61150083279ce689.sdf
|
proteins/e02cae804d88ef8f92c6344138f15032e86a19c4c189de505b7fead0b9c1b998.pdb
| -8.12 |
3ERT
|
729a4c8a-c5f8-4546-9f88-0d97b42c2d71
| true | false | false |
BNRBNIQBXJGLNI-VXPUYCOJSA-N
|
CHEMBL36480
|
COc1ccc(/N=C(/c2ccccc2)n2nc(C)cc2C)cc1
|
ligands/ed2a87343a19bd165d228447ca7bd528d10cfd5c3e4cb5c7f93ff6147f207ccc.sdf
|
proteins/eb2b2406f30dd59095e0c0ed97cf4b0165ec43f19f4747c92b017b6cc185ca12.pdb
| -9.72 |
3ERT
|
a9053e16-dedf-4592-a934-9b433b5aed6d
| true | false | false |
BNRBNIQBXJGLNI-VXPUYCOJSA-N
|
CHEMBL36480
|
COc1ccc(/N=C(/c2ccccc2)n2nc(C)cc2C)cc1
|
ligands/5c1ba70e1ceb16ade7cacaefa26ab9db0fb7d0988d678ae1f2e826c2d35e2600.sdf
|
proteins/7f9f38a93cbcfb3afe41599be9f3d5f5138237e6baf7a61c45d1d1cdf944b7ff.pdb
| -8.54 |
3ERT
|
30374abc-0e98-4448-a7bc-4b53fa5588b4
| true | false | false |
BNRBNIQBXJGLNI-VXPUYCOJSA-N
|
CHEMBL36480
|
C=C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
|
ligands/0b0bc35a04efe6594a4cf2a864b0b5ffb1cdeeada174e3bd6c0f534c718ad873.sdf
|
proteins/6ccfeaaefd47ea2d308d58d233abadcc695044425448c2533554813cdff894df.pdb
| -8.82 |
3ERT
|
f9e34470-e366-4f65-8792-0cfe150e76dc
| true | false | false |
RRDYXHHANIMNOJ-RBZZARIASA-N
|
CHEMBL373019
|
C=C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
|
ligands/d38f890b344518fb43e1a0ef7221ee06d928a159e631405879da6e3b626d896b.sdf
|
proteins/707f35bdd24a770c5d458c3ef501e3f5cb030f3bb661c4b11506ae4dc3df00de.pdb
| -9.81 |
3ERT
|
0d9bc891-f729-4b3a-bf4f-9c928c107a32
| true | false | false |
RRDYXHHANIMNOJ-RBZZARIASA-N
|
CHEMBL373019
|
C=C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
|
ligands/61a71b3184161a516e2e7404e7ecb9624768575707b007830c53cf6219ef9c6c.sdf
|
proteins/d3b5012d4902ac6352da2a15fe0c1c50072fb87adc47ef6875ebdbb28a90953e.pdb
| -8.08 |
3ERT
|
78b68da1-5b6e-4d39-9897-bc3e07588618
| true | false | false |
RRDYXHHANIMNOJ-RBZZARIASA-N
|
CHEMBL373019
|
C=C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
|
ligands/1fe5370a4dfaeab308980d0fbcfd3b8d6146cb31355682984b3a399557719cf5.sdf
|
proteins/6b06205a135f50bc971ab33f6b621b34304a4da4135024842fd6e51a0ef9cb12.pdb
| -8.32 |
3ERT
|
006bdcfe-f1f5-485d-b701-baa4553b3230
| true | false | false |
RRDYXHHANIMNOJ-RBZZARIASA-N
|
CHEMBL373019
|
C=C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
|
ligands/b8b30c7aa0b864cc90632c138fc1c7eaac61cb709191b66892aefe716cec5bd6.sdf
|
proteins/2ee3583c16373556e21ff15d86ca1e2c4b6a95cca1b4e651a06f2047ee6edc1f.pdb
| -12.5 |
3ERT
|
8f0ad36e-80c1-4956-b3be-c1df98adddf5
| true | false | false |
RRDYXHHANIMNOJ-RBZZARIASA-N
|
CHEMBL373019
|
C=C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
|
ligands/5a45276e02b619d6c96c913b965e28bc5e2ffe6854d8b31308a7d2cde66e1f8a.sdf
|
proteins/cfc75bfd030dad9caf49586c378853514ebfad4fc97d6d6491447d27f206b06e.pdb
| -11.39 |
3ERT
|
0f89892d-6d4a-43fd-9d7e-7db2ad9e8653
| true | false | false |
RRDYXHHANIMNOJ-RBZZARIASA-N
|
CHEMBL373019
|
C=C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
|
ligands/74df4ac1763ad7543bdca5e31d15f623ad60daf21f8ccfe14e088c9f2ca6e335.sdf
|
proteins/74f931e19ce2b0bd39e77937bd4278db3eb1c2b31a8fb1ad9aed2727d22d1df3.pdb
| -6.88 |
3ERT
|
cc899621-3799-47bc-88ce-220c76444234
| true | false | false |
RRDYXHHANIMNOJ-RBZZARIASA-N
|
CHEMBL373019
|
C=C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
|
ligands/74f917be24db3f851485fd740a28ef329aa5369fb103c4e4c079c4e7b9f3b428.sdf
|
proteins/47ed591e2b1eb6536ae4122a512eecd25363242cbc3e67a964b6d85848c20cf3.pdb
| -10.41 |
3ERT
|
f2391b85-5d4d-47a5-842a-f4c9122d90cf
| true | false | false |
RRDYXHHANIMNOJ-RBZZARIASA-N
|
CHEMBL373019
|
C=C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
|
ligands/d5981ba09f6ed0eb9d83e40bfa6668a55df47b4372fba9d5a33ab81eae027a35.sdf
|
proteins/3a55c199b170a69d462e537da0d0ab54c73c2066e556f313e7a0aee9d1d0828f.pdb
| -10.88 |
3ERT
|
4550e20f-a2ed-4bcf-8efb-2fab974466bd
| true | false | false |
RRDYXHHANIMNOJ-RBZZARIASA-N
|
CHEMBL373019
|
C=C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
|
ligands/e80f391b360f54b789a457798d94d38dad49026ddb1d43dd2b2e9db269850371.sdf
|
proteins/e21b3e6e6ed1ebafc89b9d85ab56f1ff17f21006154e311235a75c486d989a7d.pdb
| -9.32 |
3ERT
|
b8966349-4cf3-463d-966f-ad164bee02cd
| true | false | false |
RRDYXHHANIMNOJ-RBZZARIASA-N
|
CHEMBL373019
|
C=C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
|
ligands/1b3c9df8de80bb4ecfc5fe8268a7a1fa9b69a3d5cfc45191f59a940577801b7c.sdf
|
proteins/dd924aaf5b5c6948aa0ba10b3cfb017fe1dc263ec8e45135c44474cf2616f2eb.pdb
| -11.63 |
3ERT
|
2c15d853-20dd-46c2-b68a-fbdec68d559a
| true | false | false |
RRDYXHHANIMNOJ-RBZZARIASA-N
|
CHEMBL373019
|
O=C([O-])CN1CN(Cc2ccc(Cl)c(Cl)c2)C(=O)c2cc(Cl)ccc21
|
ligands/58fc8469a8370a86f174a571ae79058cc606fc1abd8d8c44848a970db1b92930.sdf
|
proteins/b84ffa1c54d27d48571651d390d920c02c8215be3f4c43a6cb92933f184bce57.pdb
| -1.96 |
3ERT
|
e4227abc-4726-42a6-8127-c2b3738dc4ce
| true | false | false |
PDLYAVLCROYZAY-UHFFFAOYSA-M
|
CHEMBL289983
|
O=C([O-])CN1CN(Cc2ccc(Cl)c(Cl)c2)C(=O)c2cc(Cl)ccc21
|
ligands/f88d272a0a1a834eaba1b0f31eca52c950c9aaf809c5665a5170ea6168861b19.sdf
|
proteins/fa9d7e5591bb03fe59d83ad8f448e6f95dd44a79d78f72fdab79a744e4925815.pdb
| -9.62 |
3ERT
|
51b3dada-793a-4a69-ae21-428e77d39e2f
| true | false | false |
PDLYAVLCROYZAY-UHFFFAOYSA-M
|
CHEMBL289983
|
O=C([O-])CN1CN(Cc2ccc(Cl)c(Cl)c2)C(=O)c2cc(Cl)ccc21
|
ligands/e86bc0e2555c7309b640a1c219ff6325ea9a213aa0dd5dd8e73673418c74bd8e.sdf
|
proteins/7523d61ecd3c9e88fae24896b23ee85b73db04dff17930aa8eefab27ac243b92.pdb
| 0.96 |
3ERT
|
14268c2a-9838-4c81-8c82-6c7275402fd3
| true | false | false |
PDLYAVLCROYZAY-UHFFFAOYSA-M
|
CHEMBL289983
|
O=C([O-])CN1CN(Cc2ccc(Cl)c(Cl)c2)C(=O)c2cc(Cl)ccc21
|
ligands/40fa80704929855d607854d185d7a8e8bc8306e4f68ca8368f87ce037b2d1ec5.sdf
|
proteins/2a7904b7439fead35b20893ee7e144869fa7fe524470d78d44e17c09d91ec453.pdb
| -9.17 |
3ERT
|
7ba7e168-7715-41f3-ac6a-baaba25b8910
| true | false | false |
PDLYAVLCROYZAY-UHFFFAOYSA-M
|
CHEMBL289983
|
O=C([O-])CN1CN(Cc2ccc(Cl)c(Cl)c2)C(=O)c2cc(Cl)ccc21
|
ligands/accbcf7e87ec73069036911a75c1a5a1e8b7aba9ef678e832d6a401cf61609d8.sdf
|
proteins/243952cc31fa8c724b3064412b2cfd9ffc45fcccc2bb008551e261455171ba8c.pdb
| -3.32 |
3ERT
|
4a7956a0-f2a4-4fc7-b03d-75ed1f3ee156
| true | false | false |
PDLYAVLCROYZAY-UHFFFAOYSA-M
|
CHEMBL289983
|
Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CC(F)(F)C[C@@H]32)cc1
|
ligands/fc1aac02f456e0ce5254e6c26711a2a6dadc3d8322f5aa21f3aff14028d54bde.sdf
|
proteins/8f24aabc99f87d31a9182fa2c1fab13fb06ecc7159fce652e00caf5873ca4570.pdb
| -18 |
1ERE
|
24296a02-456a-4223-8fe5-a58dac016e2a
| true | false | false |
QJSMFUTULGSHNQ-ZOBUZTSGSA-N
|
CHEMBL236718
|
Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CC(F)(F)C[C@@H]32)cc1
|
ligands/24885504f45b99b8fc16805ac86a6c629cbaf520f4543fed8a374fe9ecba4b14.sdf
|
proteins/9c5db977fadfe54e443d0a730f4b9aaa70a49133cc0ca7f7a9a986faee75981f.pdb
| -22.629999 |
1ERE
|
1a344a39-0175-4d94-8c19-12f543c9da42
| true | false | false |
QJSMFUTULGSHNQ-ZOBUZTSGSA-N
|
CHEMBL236718
|
Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CC(F)(F)C[C@@H]32)cc1
|
ligands/02aee939c69a3b5d0c9f6ae13c505abf264ec21a8f660cb62c02650dcb03faab.sdf
|
proteins/33ab482aeaddd81ceba9c81970503cc6b3912efbefbba01e965659471f50d364.pdb
| -13.96 |
1ERE
|
64295dfb-96e4-4180-9c81-1029a68a40ec
| true | false | false |
QJSMFUTULGSHNQ-ZOBUZTSGSA-N
|
CHEMBL236718
|
Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CC(F)(F)C[C@@H]32)cc1
|
ligands/d95e276d0b63df190d9e7b0cc70bd58d884f85b55f4d6686ed6f15053399d4d5.sdf
|
proteins/f5c3f992f4c0208258053c45b684e10f9455914ed5f4a88c1da209874aa52ac3.pdb
| -14.65 |
3ERT
|
61cfa55e-e279-4b26-ab83-543a86e82c39
| true | false | false |
QJSMFUTULGSHNQ-ZOBUZTSGSA-N
|
CHEMBL236718
|
Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CC(F)(F)C[C@@H]32)cc1
|
ligands/f5eff0f08dabe53cabb7a0483acd40d840c712c9dd6805963cff46c0c2038486.sdf
|
proteins/32ec527d49a2a9d57440b6ec3d5acc385ffc968447063513e2050e01f052ecba.pdb
| -14.69 |
3ERT
|
1b75b36e-85c7-4fad-bb6d-5e89ebc425ce
| true | false | false |
QJSMFUTULGSHNQ-ZOBUZTSGSA-N
|
CHEMBL236718
|
Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CC(F)(F)C[C@@H]32)cc1
|
ligands/fca701b9a83243163763bc6f0fd7405907d27b7651fb4ac66152f3aaeeb2afcf.sdf
|
proteins/5d48820ff142a4f0b3e4ac37365e57329168af49a7ff79093a332036ea835304.pdb
| -10.83 |
3ERT
|
5695045d-679f-48b0-8844-db7943f6786b
| true | false | false |
QJSMFUTULGSHNQ-ZOBUZTSGSA-N
|
CHEMBL236718
|
Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CC(F)(F)C[C@@H]32)cc1
|
ligands/90e9bf6f82bf69938021aea7fa8af376b271ef529aaf63ac3198e195eaac9787.sdf
|
proteins/605976a5eaebdc9bafcd06d78efa689a4c18a64991de2ae597b070e183b3392b.pdb
| -12.79 |
3ERT
|
c0c0f6cd-ff9a-4858-b26e-94d4dc45d41b
| true | false | false |
QJSMFUTULGSHNQ-ZOBUZTSGSA-N
|
CHEMBL236718
|
Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CC(F)(F)C[C@@H]32)cc1
|
ligands/7c6882d86d6a32ae61763e986fdab6f22bcc05ff6ff8b6522785710627807193.sdf
|
proteins/402eee0827d4f01d0269bf077691166d81f5161788b6eccf37752d08a7317864.pdb
| -17.9 |
1ERE
|
1fb75704-8f4f-40c3-92aa-158f88b3e2b9
| true | false | false |
QJSMFUTULGSHNQ-ZOBUZTSGSA-N
|
CHEMBL236718
|
Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CC(F)(F)C[C@@H]32)cc1
|
ligands/24885504f45b99b8fc16805ac86a6c629cbaf520f4543fed8a374fe9ecba4b14.sdf
|
proteins/9c5db977fadfe54e443d0a730f4b9aaa70a49133cc0ca7f7a9a986faee75981f.pdb
| -22.629999 |
1ERE
|
020c81ae-996a-4330-952f-6eddd6bb7614
| true | false | false |
QJSMFUTULGSHNQ-ZOBUZTSGSA-N
|
CHEMBL236718
|
Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CC(F)(F)C[C@@H]32)cc1
|
ligands/5f3b822f27a8f7ea1d4573fe6867fddfd01507af9f78931dcd249fc52864793e.sdf
|
proteins/fcca9757bec26045365a033f0f7c6b180fbd9e3ead630a20938ddb236310570a.pdb
| -13.17 |
3ERT
|
1be88f3f-011e-4d97-98a4-3c6424b09980
| true | false | false |
QJSMFUTULGSHNQ-ZOBUZTSGSA-N
|
CHEMBL236718
|
Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CC(F)(F)C[C@@H]32)cc1
|
ligands/70c7ca562791869c64ecebf9df0c0b94edcad636716a0d7924b5aced40836427.sdf
|
proteins/dadc55e1896f06fab3ba6d4a96b258a70cd46ff5913a1ad4c8b947c9ea81b6f8.pdb
| -12.38 |
3ERT
|
db578da4-f187-4ec3-a5cd-7bebb61bd2c0
| true | false | false |
QJSMFUTULGSHNQ-ZOBUZTSGSA-N
|
CHEMBL236718
|
Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CC(F)(F)C[C@@H]32)cc1
|
ligands/31e3f6864c4f36a16b574c69f5e5405af7798435a140793fd27fc0d593a85ac1.sdf
|
proteins/1b836d9dc9aff33cb76afb10b6a8e6aa79b31fbd32b38f3b8374d2aa44569cfa.pdb
| -13.98 |
3ERT
|
8c937742-0b5f-4469-9635-0619c936fe60
| true | false | false |
QJSMFUTULGSHNQ-ZOBUZTSGSA-N
|
CHEMBL236718
|
Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CC(F)(F)C[C@@H]32)cc1
|
ligands/ca95c95f8691994a338aca25e6f5e21e4c3d5a05033d1c4625cca9736460811b.sdf
|
proteins/29ceffd954d6f18322efc51545246b4a54cbfe86f32f824631550c5c74ebebbd.pdb
| -15.15 |
1SJ0
|
8887cebe-3beb-4c63-af0d-c162d1681ea4
| true | false | false |
QJSMFUTULGSHNQ-ZOBUZTSGSA-N
|
DUD-E
|
Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CC(F)(F)C[C@@H]32)cc1
|
ligands/75292649ffc8a74b1886ca9c4f50e0d0cf47bab02c4d3b43f18216a055b0400e.sdf
|
proteins/cced02c7378437be9b0baad8cd1992aa78a3a9350415714437fadcb9cca1cc2d.pdb
| -19.57 |
1ERE
|
93a1ca3e-71a3-4536-9208-53cfdfd9555c
| true | false | false |
QJSMFUTULGSHNQ-ZOBUZTSGSA-N
|
CHEMBL236718
|
Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CC(F)(F)C[C@@H]32)cc1
|
ligands/0d15a9fd4f8c019333c1e5d1f9df807476cc185aa00526544565922391be8fbd.sdf
|
proteins/89e33232aaa170a810810428106b418d37ad166af38907ad1bad8a2021629b39.pdb
| -15.35 |
3ERT
|
5349e3c4-d93f-453f-b52f-32ee38e87f7d
| true | false | false |
QJSMFUTULGSHNQ-ZOBUZTSGSA-N
|
CHEMBL236718
|
Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CC(F)(F)C[C@@H]32)cc1
|
ligands/d2fbce3cedf30e4dc8e72abd25a1b77b65172a749b25437a296e6f3152d56818.sdf
|
proteins/eadb468d0a3f196d1d0445109571c000f986e36d22899f4aae5d6ab192edd927.pdb
| -10.19 |
3ERT
|
32710ee4-1f3b-4d48-b886-b606f4b07e75
| true | false | false |
QJSMFUTULGSHNQ-ZOBUZTSGSA-N
|
CHEMBL236718
|
Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CC(F)(F)C[C@@H]32)cc1
|
ligands/4725a41008312596e434b5eadb4711e9a6f3e88ebd94707f06d53319a750102f.sdf
|
proteins/154dbe9426b0f6cbc0f795a6c5237caa83f2b9815f662dad4b48d61f979db288.pdb
| -14.49 |
3ERT
|
69b626d6-4307-4bc9-8eef-92da30ad1644
| true | false | false |
QJSMFUTULGSHNQ-ZOBUZTSGSA-N
|
CHEMBL236718
|
Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CC(F)(F)C[C@@H]32)cc1
|
ligands/a471bc506dd66151e1ad1147363b5e259b39c9112b594b7b45a7a480613c4d7f.sdf
|
proteins/c5c89c4712ec45000c0f09ce7832d96fe4fb23bd3f13fe2b0f9d271932f17c8f.pdb
| -10.38 |
3ERT
|
4cd7d5bf-a943-4421-8e6a-13652e7005db
| true | false | false |
QJSMFUTULGSHNQ-ZOBUZTSGSA-N
|
CHEMBL236718
|
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