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 |
|---|---|---|---|---|---|---|---|---|---|---|
CCN(CC)c1ccc(-c2nn3c(-c4ccccc4OC)nnc3s2)cc1
|
ligands/c50a3531b3f96479054af228e1397ee0f304973cd460865428751c89015a290b.sdf
|
proteins/59c6b77791d9293397c1c43f4d77bb131590763084690b43feb1e9849f5b8f7f.pdb
| -13.03 |
3ERT
|
d384fca0-a319-4d16-b9a2-a8eeefd90c8a
| true | false | false |
GVUJCIMICCVZOK-UHFFFAOYSA-N
|
CHEMBL1307769
|
CCN(CC)c1ccc(-c2nn3c(-c4ccccc4OC)nnc3s2)cc1
|
ligands/cd6d83af1511c49ec89beae64b3190c512224e1fb0f7216312560fd04dac17f6.sdf
|
proteins/ed0f819a1d75bfc7b3d4b7673d867b414242bc2d3a99d5243f4404e451865f8c.pdb
| -9.85 |
3ERT
|
8f3e6b20-30ee-471f-a848-8efc1ddde717
| true | false | false |
GVUJCIMICCVZOK-UHFFFAOYSA-N
|
CHEMBL1307769
|
CCN(CC)c1ccc(-c2nn3c(-c4ccccc4OC)nnc3s2)cc1
|
ligands/7f45296c69205720e3c5d40099c8e651373a82147bac336fcc1122fb30e7900c.sdf
|
proteins/d685bfaee5aa73c5109c03f109558546a702af302b09624d537bd964c20eccea.pdb
| -11.47 |
3ERT
|
62e09072-4f6a-4482-ab61-5b8e1239d58e
| true | false | false |
GVUJCIMICCVZOK-UHFFFAOYSA-N
|
CHEMBL1307769
|
CCN(CC)c1ccc(-c2nn3c(-c4ccccc4OC)nnc3s2)cc1
|
ligands/ddcfc0da63150edcb809fdff6c9590d053781c4c3d9b7da8cd195eba3f3090a2.sdf
|
proteins/cddec95c1baba4f52ff684d0132a289790737cb41533ef7eb98a8ce110d150fa.pdb
| -11.98 |
3ERT
|
3adc53eb-567c-4b7c-ba44-4717c3112069
| true | false | false |
GVUJCIMICCVZOK-UHFFFAOYSA-N
|
CHEMBL1307769
|
CCN(CC)c1ccc(-c2nn3c(-c4ccccc4OC)nnc3s2)cc1
|
ligands/fcc33ef636391aedaa1fa14cc1b151acd9436589407b3dfda1823ab29ede557b.sdf
|
proteins/7f0853786f9a8b47cba33b8846234f5ef2a18835beb8bc9ba2a2d9b6ed5b0c19.pdb
| -13.22 |
3ERT
|
23f1c8e0-57dd-471d-a932-c0f78985d207
| true | false | false |
GVUJCIMICCVZOK-UHFFFAOYSA-N
|
CHEMBL1307769
|
CCN(CC)c1ccc(-c2nn3c(-c4ccccc4OC)nnc3s2)cc1
|
ligands/d6a85df1d433f48cd7a3ae7198ccd61416e88533b447c6a3719357d28fa06473.sdf
|
proteins/8b9de2b18700a8ac0ac1392ccbeff9bb91fd96046d3987964ab7c6be15409be4.pdb
| -12.23 |
3ERT
|
e7bb5ef1-7541-4c01-a05e-3f4df3ff4cb2
| true | false | false |
GVUJCIMICCVZOK-UHFFFAOYSA-N
|
CHEMBL1307769
|
CCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1
|
ligands/a95842bee826f01b6a829649b9dc6d239a27c050d2c1c589859bce063b478987.sdf
|
proteins/010b41c4d10ee063b51a638b6a84a8d41bb3eab931a3d1c53001282f177bf89a.pdb
| -12 |
3ERT
|
080ff3ab-870d-48a4-bae5-03be10c29518
| true | false | false |
KDXLDHCWXKUFFD-AATRIKPKSA-N
|
CHEMBL175525
|
CCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1
|
ligands/fc7b3fed6658835b8214ba11bfc3bae802f9c97b509878dfbfbab225287789ed.sdf
|
proteins/c26d2f6ad13cd89ae421b565fa5f8c6f08ddf0aa8e99b4f8f365c4b424c87cb7.pdb
| -11.1 |
3ERT
|
bb15afc1-1ab5-4db6-861a-0d7e5828ed4b
| true | false | false |
KDXLDHCWXKUFFD-AATRIKPKSA-N
|
CHEMBL175525
|
CCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1
|
ligands/f9bddceda31fe382e59c4992e1d16e702cce3d1cbf1bf3789a27c8d968102882.sdf
|
proteins/8fae05021db1c25cd57e5ae4c07a14258a731913e9c0706093e553ac86c8847f.pdb
| -11.32 |
3ERT
|
a35de368-060f-4adb-84c3-9e2f6b3ec558
| true | false | false |
KDXLDHCWXKUFFD-AATRIKPKSA-N
|
CHEMBL175525
|
CCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1
|
ligands/d5a34764a9bdca7a90365f5ba6e5473714a01f6f4a00094a9a6c058780ab64cf.sdf
|
proteins/08913827806238894e0ff48f37fa388c19604379eef70ca8835150d6eba820c3.pdb
| -12.22 |
3ERT
|
d2408183-d898-49c4-87a5-92cd5be1646f
| true | false | false |
KDXLDHCWXKUFFD-AATRIKPKSA-N
|
CHEMBL175525
|
CCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1
|
ligands/2bdfdc2db99443827263242ba9fdb848175b1902b3819c71bc20787d798be693.sdf
|
proteins/617fc3c7afb192af8aabcc58eb1a0ed8e878892eff0219cd25331555c49e725a.pdb
| -11.81 |
3ERT
|
ab6723f3-a1a3-44da-8c03-b939aeed2a1f
| true | false | false |
KDXLDHCWXKUFFD-AATRIKPKSA-N
|
CHEMBL175525
|
CCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1
|
ligands/8f32fbcb043d691c0f4a7ed39ef9c44b333294400d60f1b0dd2279f8c0ac3e8a.sdf
|
proteins/03e2dabab0a4f416a0a637c739b68110d771ce5440823d1f2ba2a5a1a3475e03.pdb
| -9.36 |
3ERT
|
c87c4c79-8710-4aad-8e50-1649f57f29a9
| true | false | false |
KDXLDHCWXKUFFD-AATRIKPKSA-N
|
CHEMBL175525
|
CCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1
|
ligands/3c96b4ee373a9dfa758569d20826d6cc44d0d42ddd47921bad75f9fe95c4db94.sdf
|
proteins/838a58ec288edd3f0b51fab06bc9fd2c2bc98450280cc56258036b6b19c39fb7.pdb
| -11.27 |
3ERT
|
b9c9f2a9-f327-4fa3-a8d3-af563d85a8c3
| true | false | false |
KDXLDHCWXKUFFD-AATRIKPKSA-N
|
CHEMBL175525
|
CCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1
|
ligands/f046453bb8010e54657eb9d4d10bbf4b1ee3566c9a1afa52ca5e4c8bc8df0c6d.sdf
|
proteins/f77aad1695c4be72fdf6de9df3c84b821325024e18d07aa958ff2b24884506be.pdb
| -11.15 |
3ERT
|
6f129dee-9df6-4642-bc77-2711e83f510b
| true | false | false |
KDXLDHCWXKUFFD-AATRIKPKSA-N
|
CHEMBL175525
|
CCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1
|
ligands/b3c5b9499364ed416b92aec394125e30dee7fc588e5ba9d9d3282f36b49e598e.sdf
|
proteins/2861f6ff337baa1af71b667d1c5c8c00faf109272e788a3fa60ebff594ce59f9.pdb
| -11.63 |
3ERT
|
3a041f31-f4d4-4317-85a9-bd8de334e68c
| true | false | false |
KDXLDHCWXKUFFD-AATRIKPKSA-N
|
CHEMBL175525
|
CCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1
|
ligands/df05965b0647ae816979ba479fb043b9febeaa87c8628e42c93085c62769f1a7.sdf
|
proteins/221a33578fcad63eb85faf22c5cbf73fa90a4cfa89ff93a6eadde4f16afbb5e4.pdb
| -11.81 |
3ERT
|
99d080dc-538c-4ee0-8f73-47edb13eedb0
| true | false | false |
KDXLDHCWXKUFFD-AATRIKPKSA-N
|
CHEMBL175525
|
CCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1
|
ligands/ab2089cf8e4c17b99f30e02fe06e70459caa5d0e4b5f788398f1f6fc1e0ea1a5.sdf
|
proteins/46fa7a7da62142c4bfcf7a519807574c6fcbd8c8c36dd6f0ebd179224f485031.pdb
| -10.56 |
3ERT
|
9ef62fa7-744c-4cce-b3f5-8ef31ffe57e2
| true | false | false |
KDXLDHCWXKUFFD-AATRIKPKSA-N
|
CHEMBL175525
|
CCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1
|
ligands/4860c9db0ef3b3dd4e43d49f67083f803ea8290c10def04842a43baed1604d05.sdf
|
proteins/1c6e73e0ad09cffbf9fcf13e243d9934a7f614bfaef49af4ba84ac49cf52a871.pdb
| -9.81 |
3ERT
|
2ff861f7-006b-4fcc-b299-8fb2104eb8fa
| true | false | false |
KDXLDHCWXKUFFD-AATRIKPKSA-N
|
CHEMBL175525
|
CCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1
|
ligands/49cc9de4d0e50c01956533ee9c405b3ff0dc419de2004f020a6bfaa680fae53c.sdf
|
proteins/b6bd2787517021f80855b488fac2eab9490de4563daf1d73234ac8b21743c171.pdb
| -12.61 |
3ERT
|
dddff519-1443-4165-bc05-9cd18620d7fd
| true | false | false |
KDXLDHCWXKUFFD-AATRIKPKSA-N
|
CHEMBL175525
|
CCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1
|
ligands/f3e4862fff4338aa59a58fb5c628b236cd9a8acaf5f736a6ba6f349b2d6c381c.sdf
|
proteins/0d9a9fcf10f12fe6b3e054e5c871e4af9e99cf5235a08c014e56ee6263997886.pdb
| -10.87 |
3ERT
|
9ea93e60-04ce-4dc4-96d0-7a207aec1210
| true | false | false |
KDXLDHCWXKUFFD-AATRIKPKSA-N
|
CHEMBL175525
|
COc1ccc(C=C2c3ccccc3C(=O)c3ccccc32)cc1O
|
ligands/994e13c5a2754cc87bb93d02f55c3b3b3f4aff8b999eaa56ad1007ba0c266218.sdf
|
proteins/4b23166454298d033260dd32dda0998c721d3a3f99b45f43a6fc1f36db7f5316.pdb
| -13.35 |
3ERT
|
422bc51c-7583-495e-801d-33e4b12c6987
| true | false | false |
MQLACMBJVPINKE-UHFFFAOYSA-N
|
C
|
COc1ccc(C=C2c3ccccc3C(=O)c3ccccc32)cc1O
|
ligands/0f1e39dea91a0bed11fc07c67288547e00373372409fdbcfd3054de1043f9e24.sdf
|
proteins/ef76b726a364ba59f141daa55ec603a57875dc470138d224c8657c98e53f4d2f.pdb
| -13.54 |
3ERT
|
aef278e9-b4ea-4795-8459-9a8c03e3ff59
| true | false | false |
MQLACMBJVPINKE-UHFFFAOYSA-N
|
C
|
COc1ccc(C=C2c3ccccc3C(=O)c3ccccc32)cc1O
|
ligands/eb3bf19cd8327326d62875b9d0c6bdcfd0d0299fd5c2f7d8114e12f64e654e3b.sdf
|
proteins/bb52014fefe296f87579a5cace0d481af7cb2e26f2a8027744c214fb91fc0aef.pdb
| -13.83 |
3ERT
|
f5eb74e1-b1cf-4fba-aebe-07fed13cf181
| true | false | false |
MQLACMBJVPINKE-UHFFFAOYSA-N
|
C
|
COc1ccc(C=C2c3ccccc3C(=O)c3ccccc32)cc1O
|
ligands/df7f0c7a858b84c39167c1fdf2828ab5d8ae531470291e4e6f315830dc2190b6.sdf
|
proteins/a9bb530d4aee311f3b81b5961b2d4da75f637a72a7c50b2554ee2a8be6013d1b.pdb
| -16.299999 |
3ERT
|
6b9c86fa-3255-47e5-a3fc-47650e725a6a
| true | false | false |
MQLACMBJVPINKE-UHFFFAOYSA-N
|
C
|
COc1ccc(C=C2c3ccccc3C(=O)c3ccccc32)cc1O
|
ligands/b63ac64d7ec7033c8bea828476bd033e893b857ccbce81b8cff9233fa94b811e.sdf
|
proteins/623656a8e0286766184df2c240a8f63cedb06ce67655fcdae10ebd2998d9c728.pdb
| -11.41 |
3ERT
|
1e2f30f7-9f78-48bc-bb73-44b355614412
| true | false | false |
MQLACMBJVPINKE-UHFFFAOYSA-N
|
C
|
COc1ccc(C=C2c3ccccc3C(=O)c3ccccc32)cc1O
|
ligands/75f6da40e543cba2361cc50d9da248ad18d93da18868ad3669fa7303d9787362.sdf
|
proteins/d6a1c4f491a8b3ac07ee1a924642c0398d40ac0f5080f4e8c4e62523ed4f499f.pdb
| -14.79 |
3ERT
|
20a892ee-9da0-45e2-a9dc-6ac629ab904b
| true | false | false |
MQLACMBJVPINKE-UHFFFAOYSA-N
|
C
|
COc1ccc(C=C2c3ccccc3C(=O)c3ccccc32)cc1O
|
ligands/65475d2ec8883677ff51d6af9fb72e11a4b7d98cf4c94b28e09d9d3580ec6dcf.sdf
|
proteins/d69706b395106190d92d29a277bfead6ae82e5f7bf05458514ffc26ba9bb7054.pdb
| -13.87 |
3ERT
|
86cccfcf-ff07-44d8-93a4-9f507f8eac6e
| true | false | false |
MQLACMBJVPINKE-UHFFFAOYSA-N
|
C
|
COc1ccc(C=C2c3ccccc3C(=O)c3ccccc32)cc1O
|
ligands/b7930cbc3d8c0d2a9d48141b86ca78a733c36c53f1586200071553614bb341ce.sdf
|
proteins/7f5275b5484ae92994c339b0c9ca089d69b4bab26c325787024419da0ab9db54.pdb
| -13.79 |
3ERT
|
df43457c-5be7-422f-9ede-4459641d28e9
| true | false | false |
MQLACMBJVPINKE-UHFFFAOYSA-N
|
C
|
COc1ccc(C=C2c3ccccc3C(=O)c3ccccc32)cc1O
|
ligands/e151557aafa5dcb553e4a22dad452212304f66a0b225b8c5d78ee3b945f9e864.sdf
|
proteins/e2bb5f8f3cae3a56ed9bc6d619ba4ff7ca8e8d51b34241a1853a5474e721e0cd.pdb
| -12.91 |
3ERT
|
9b317fbd-9249-4fa9-b5f6-f86f654b4ae1
| true | false | false |
MQLACMBJVPINKE-UHFFFAOYSA-N
|
C
|
COc1ccc(C=C2c3ccccc3C(=O)c3ccccc32)cc1O
|
ligands/720bcafc01b520983e022672ca0923517853e4d5253b9113cf76c79d2e2556f3.sdf
|
proteins/637fea2b87a1f0d02cbdc9bd6b1f6c8fc70904d1b5f3a0b0e41457762d6b05d7.pdb
| -15.91 |
3ERT
|
6f48fc20-a0d4-49e4-9f99-a2f34fea0685
| true | false | false |
MQLACMBJVPINKE-UHFFFAOYSA-N
|
C
|
COc1ccc(C=C2c3ccccc3C(=O)c3ccccc32)cc1O
|
ligands/c076950abf747070659d0821b90d4ed0eca5fdd7ce172af4275ab55ec2da5996.sdf
|
proteins/e4618f7e82238e9b91cf9635449c9fbe758a11c48b281b90837a5b34c980ad03.pdb
| -11.83 |
3ERT
|
576f1041-9a5b-4abb-a769-3d0b7e01a590
| true | false | false |
MQLACMBJVPINKE-UHFFFAOYSA-N
|
C
|
COc1ccc(C=C2c3ccccc3C(=O)c3ccccc32)cc1O
|
ligands/806beaef8e44cecd22a6635184c85b5ffe59f747142fb96bda4d652d8c0799cb.sdf
|
proteins/418634e83c62431af3ccecf6dc04058a18854a27aea7dac8dc8eb9bfce22610e.pdb
| -12.76 |
3ERT
|
93ff0c52-c461-4f8f-a1cf-c0a79d157379
| true | false | false |
MQLACMBJVPINKE-UHFFFAOYSA-N
|
C
|
COc1ccc(C=C2c3ccccc3C(=O)c3ccccc32)cc1O
|
ligands/874a8872677039b6664503aa6329127abf46db80e4e3d31c0c677c9cbab4b335.sdf
|
proteins/9a0cf04ae1f2df6edb01f9eecdf1813c60d7377c0a2f6207444a3bdcdccc371e.pdb
| -14.12 |
3ERT
|
6c3ecef8-5b74-423a-8f08-fe4147b9fd7a
| true | false | false |
MQLACMBJVPINKE-UHFFFAOYSA-N
|
C
|
COc1ccc(C=C2c3ccccc3C(=O)c3ccccc32)cc1O
|
ligands/cedcd001ec01dd44eb5033d5c57983fe4d153a3d06a1e38d9df2ce7cff1df458.sdf
|
proteins/7798de2bfb3a2801a993495dd107457a3069033e41a2fcc01b0e79cae84b2303.pdb
| -12.62 |
3ERT
|
f17b8f9d-606f-466e-b217-b8195fdd2b24
| true | false | false |
MQLACMBJVPINKE-UHFFFAOYSA-N
|
C
|
COc1ccc(C=C2c3ccccc3C(=O)c3ccccc32)cc1O
|
ligands/5026a3d1f8d9f5a44c877d3a462406264fb014f66853ea9e993027eadcd6e122.sdf
|
proteins/8f1f1d44685d212e5deda43053dabcc59846e1f1fc816bbd1d26e77c8e8a989f.pdb
| -14.31 |
3ERT
|
cc540b05-e468-4cb2-8c85-f5c16de418de
| true | false | false |
MQLACMBJVPINKE-UHFFFAOYSA-N
|
C
|
COc1ccc(C=C2c3ccccc3C(=O)c3ccccc32)cc1O
|
ligands/121783778b2179140b2f1e7ca8368871c4fffb067cd247501b0d6214dda0aa0c.sdf
|
proteins/f838bdc9aa1bbeb012893c1efdb15159381dee190d414f7c6650367161b9a6f7.pdb
| -13.72 |
3ERT
|
6a6d4d01-b733-45e0-aeab-882c105343ef
| true | false | false |
MQLACMBJVPINKE-UHFFFAOYSA-N
|
C
|
COc1ccc(C=C2c3ccccc3C(=O)c3ccccc32)cc1O
|
ligands/7e553260d73e0acb71b9b8f5edd3c2c140c254196858bfb5f81dcb6d93a3e7b3.sdf
|
proteins/312d21fba7b96d5e6b93a5b6e004f3f58281d70bbb263a74c3164a45de600ba6.pdb
| -6.69 |
3ERT
|
e0f071dc-7bb9-42dd-85c2-55b2268ed6c1
| true | false | false |
MQLACMBJVPINKE-UHFFFAOYSA-N
|
C
|
COc1ccc(C=C2c3ccccc3C(=O)c3ccccc32)cc1O
|
ligands/32d495b89fe2dd5a78984a1464609f5c9e54a3897c9214375f96dbdb5a04df13.sdf
|
proteins/1077ebdc1b7b618456ccf85ae96115648e070eac3af5bed75eb61de044e9fb64.pdb
| -15.6 |
3ERT
|
183b8715-281c-4111-8c12-94eb55e5f298
| true | false | false |
MQLACMBJVPINKE-UHFFFAOYSA-N
|
C
|
COc1ccc(C=C2c3ccccc3C(=O)c3ccccc32)cc1O
|
ligands/53953c147c5f2943cd42b701f0a6d5a581ea681f32496560ec736153a97e3ddc.sdf
|
proteins/7fd4d1052941c53347a5d88b4651577992c33c54cd5f8cd6baf560b1677672c9.pdb
| -12.58 |
3ERT
|
62d87089-2484-4c55-9c6e-43de3b09460f
| true | false | false |
MQLACMBJVPINKE-UHFFFAOYSA-N
|
C
|
COc1ccc(C=C2c3ccccc3C(=O)c3ccccc32)cc1O
|
ligands/23eb41e3ff358217f990466123404c3726edc4f004b918f03280478b24b61e4e.sdf
|
proteins/a5e3f901ce4a704150f4ee12bbdc28b65d77c07c68403b9ebb79c84dfba43964.pdb
| -11.03 |
3ERT
|
69211ba5-9383-475a-972d-8595dd594a50
| true | false | false |
MQLACMBJVPINKE-UHFFFAOYSA-N
|
C
|
C[C@]12CC[C@H]3[C@@H](CC=C4[C@@H]5C(=O)CC[C@@]43C[C@H]5O)[C@@H]1CC[C@@H]2O
|
ligands/9c461e64f52fe5c151a2a0a95401a0e81c6b84051e9b795bfe93155192a1d774.sdf
|
proteins/1d26172604258842a89b0117078ebed5322a782d4abf69ac56e2846466dd668f.pdb
| -8.66 |
3ERT
|
7385a35b-31c0-437a-87fa-931dd73f50a2
| true | false | false |
NOOXMSAWFFPGAB-KVLWCCCJSA-N
|
CHEMBL245576
|
Cc1ccc(CNc2nc3ccccc3n3nnnc23)cc1
|
ligands/fc18b1eec5b6a9cd9f6060e6e712192b29202e8686077f6ca1c9699da27fde7b.sdf
|
proteins/013fcf49bf8b8ccb363327f0729f8cc088de90c66ed1e7b53a764d448789914b.pdb
| -11.83 |
3ERT
|
32df4006-a31b-4182-a1c5-793ca0922f86
| true | false | false |
VHTWQYDDWUZRJI-UHFFFAOYSA-N
|
CHEMBL1343134
|
Cc1ccc(CNc2nc3ccccc3n3nnnc23)cc1
|
ligands/9cae780ede5246ba96535285def41dab756d3cdce52646a4fb2287a4d49adf32.sdf
|
proteins/1d042c4dc54cc2a655304450f815b008e2903ce5565faa454ee04f56654c9b16.pdb
| -14.64 |
3ERT
|
239c9a20-a0f5-4a3f-9eb4-62ca8f0d5b60
| true | false | false |
VHTWQYDDWUZRJI-UHFFFAOYSA-N
|
CHEMBL1343134
|
Cc1ccc(CNc2nc3ccccc3n3nnnc23)cc1
|
ligands/4362e959daaf2e10ac0503dc7ab73efb9d0dad05a893202ace0692a41bf98fd8.sdf
|
proteins/c30d75f385700cb151129043fa76d43ce349e39a5cc102285562a763a034384e.pdb
| -14.4 |
3ERT
|
615e8954-f486-4ffb-9bab-312637fac870
| true | false | false |
VHTWQYDDWUZRJI-UHFFFAOYSA-N
|
CHEMBL1343134
|
Cc1ccc(CNc2nc3ccccc3n3nnnc23)cc1
|
ligands/facfd0f806f06c641cdeb530c07335c6b42f2a7f0f05790dec6c5fc42366e608.sdf
|
proteins/f25498335641246c687f8de15e6cfc73e62f720fb163ae87f3dbb9107feab311.pdb
| -11.26 |
3ERT
|
c988d83a-af1c-413e-812c-5c8e66453523
| true | false | false |
VHTWQYDDWUZRJI-UHFFFAOYSA-N
|
CHEMBL1343134
|
Cc1ccc(CNc2nc3ccccc3n3nnnc23)cc1
|
ligands/6710df78d610cb9f2946bac54def20504397dcd3cd634741faa63cbc59b9c159.sdf
|
proteins/302cce09bd6a672fb3b822b9b031dfe878473c4765000c961f9e8c457da4ae30.pdb
| -15.36 |
3ERT
|
10c250fb-77f9-4242-88f6-f612cc6a75a5
| true | false | false |
VHTWQYDDWUZRJI-UHFFFAOYSA-N
|
CHEMBL1343134
|
Cc1ccc(CNc2nc3ccccc3n3nnnc23)cc1
|
ligands/1484066174fb5f1dff2753b6eb7573fea83306c997ec105332537add4495a38b.sdf
|
proteins/adbb7e67c234c388aa4ce3015a1c8172cce4a9392cf47777911f0f4cfebadf9d.pdb
| -15.32 |
3ERT
|
0fd71a12-e180-449f-9b12-473626260c95
| true | false | false |
VHTWQYDDWUZRJI-UHFFFAOYSA-N
|
CHEMBL1343134
|
Cc1ccc(CNc2nc3ccccc3n3nnnc23)cc1
|
ligands/84fce1349fe26a21e354069f5e83c246615515c65ab9538bde37757a3c5ac3b9.sdf
|
proteins/423bc3029d65b00cf05bf667983c717542bf1c2bb8a82b0c24bc8a07e04379e3.pdb
| -14.83 |
3ERT
|
0585342c-7cfd-423d-8068-5e2de652e97d
| true | false | false |
VHTWQYDDWUZRJI-UHFFFAOYSA-N
|
CHEMBL1343134
|
Cc1ccc(CNc2nc3ccccc3n3nnnc23)cc1
|
ligands/54ba12dd91ff9a07faa7a152cfdc508b0b923d6735339ee5c551fa832ba4822a.sdf
|
proteins/0940809af5d79b2d39f6bef0ab523f4eb496b048bea1ad4dfb2222553352314f.pdb
| -11.11 |
3ERT
|
67a1a545-6b29-4b7e-8ac4-658e2d68c80c
| true | false | false |
VHTWQYDDWUZRJI-UHFFFAOYSA-N
|
CHEMBL1343134
|
Cc1ccc(CNc2nc3ccccc3n3nnnc23)cc1
|
ligands/cf3fde73f9e9a11917e7685e44464b4ee912223ea735750e7efd077a7bc53525.sdf
|
proteins/1b63b489825d9c44efab730240fed43bf555fabadc54108c0bd17d7aafd80c6b.pdb
| -12.15 |
3ERT
|
6e66c291-4c7f-454f-997f-2390754ea178
| true | false | false |
VHTWQYDDWUZRJI-UHFFFAOYSA-N
|
CHEMBL1343134
|
Cc1ccc(CNc2nc3ccccc3n3nnnc23)cc1
|
ligands/22446df5e57c8614ae6f888c676fd8f43fe290e05bf9aa7b55f3525fcc534648.sdf
|
proteins/d54b0bf3a72cc55889230c3226b0cb01533212bf8a42c7b75a4b423f503542a1.pdb
| -14.91 |
3ERT
|
af7515b5-ce01-4659-90c5-e4e27c23a05a
| true | false | false |
VHTWQYDDWUZRJI-UHFFFAOYSA-N
|
CHEMBL1343134
|
Cc1ccc(CNc2nc3ccccc3n3nnnc23)cc1
|
ligands/ff102d7a05a69033e716d9d01fb7375cda9131cf2b0a7c210c2e83eb4f50fb81.sdf
|
proteins/fcb6a1a0925376d58f8bc840f3474f8e7a56a0f1bfded62289656922199d1a5c.pdb
| -13.36 |
3ERT
|
f441006f-e73d-446d-a109-af75fddfd35e
| true | false | false |
VHTWQYDDWUZRJI-UHFFFAOYSA-N
|
CHEMBL1343134
|
Cc1ccc(CNc2nc3ccccc3n3nnnc23)cc1
|
ligands/409eb571e54c4513cb4c0f679a502e6ec13860265f62a7213a04bfdf8331209f.sdf
|
proteins/586fe403bcd053d122ce1702b2265a3350dfc00dccade789d11aca3ca946b673.pdb
| -13.2 |
3ERT
|
ad466c66-cd82-47d2-a3f6-2701629b7bff
| true | false | false |
VHTWQYDDWUZRJI-UHFFFAOYSA-N
|
CHEMBL1343134
|
Cc1ccc(CNc2nc3ccccc3n3nnnc23)cc1
|
ligands/9ef8ab13a3d9c41d4070ef3cd44360c07909f31686b93c3dd1212ae24aac4301.sdf
|
proteins/cf7eafc4305c80a8228f48f4fa3d530ccd4e0ad485c6332180f808156b18eaa5.pdb
| -11.66 |
3ERT
|
911016f2-c58f-4028-b944-9f6b2384f704
| true | false | false |
VHTWQYDDWUZRJI-UHFFFAOYSA-N
|
CHEMBL1343134
|
Cc1ccc(CNc2nc3ccccc3n3nnnc23)cc1
|
ligands/924fe45e5b2cb978fd5edb92529b7e6dff741da3637320ee6ef860cbd10f9b34.sdf
|
proteins/bd80dba9dde34fa2529a335f43b30e0543d835f54ebe05e8e96f98896001f85b.pdb
| -15.33 |
3ERT
|
f61b4dce-deda-4b1b-8dab-8dd79fc00c7a
| true | false | false |
VHTWQYDDWUZRJI-UHFFFAOYSA-N
|
CHEMBL1343134
|
Cc1ccc(CNc2nc3ccccc3n3nnnc23)cc1
|
ligands/76537932990212300b4e4b833bf3756178817db9947dbe320050a0d8a014ef85.sdf
|
proteins/2925e4bb82509f0a00e9427ec4692721bdd5ca7e395d11d1f2f176bb55b9aa50.pdb
| -12.44 |
3ERT
|
e3c4bfd8-27c8-4bad-8fa8-d5795a22f5f0
| true | false | false |
VHTWQYDDWUZRJI-UHFFFAOYSA-N
|
CHEMBL1343134
|
Cc1ccc(CNc2nc3ccccc3n3nnnc23)cc1
|
ligands/945cb385223e33413c9647f962bf304b3e16436084cd6c4a3e0541d96ea9f91e.sdf
|
proteins/476977dc715c1e7762b7e10e1623ae14dfeb1d8f4daefaea9025a5459ea00f80.pdb
| -13.43 |
3ERT
|
1f881e86-5086-401d-a9bf-f9104d4f1324
| true | false | false |
VHTWQYDDWUZRJI-UHFFFAOYSA-N
|
CHEMBL1343134
|
Cc1ccc(CNc2nc3ccccc3n3nnnc23)cc1
|
ligands/72a0221d54bacaf9cb14b6641ec048fd86bfc8b03d21867545d90bcf214797a6.sdf
|
proteins/ceefedfa9026cc9a29b4e71b9dbac066aac5802421a76856ebfa29bbbb4d8bfd.pdb
| -14.01 |
3ERT
|
e50f43f2-1127-434f-a0c7-c7007ebf9e8c
| true | false | false |
VHTWQYDDWUZRJI-UHFFFAOYSA-N
|
CHEMBL1343134
|
CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)c1ccccc1
|
ligands/9045fc7fa69e28d5348fbfc115409270c3608a669a5bb4eb9ea41d7db73548db.sdf
|
proteins/47d68d033a24024e1ed7aadbe53dacafe4ff1d012adce22bd3c55d7ee973545d.pdb
| -15.56 |
3ERT
|
637fa410-64fb-4f66-86f0-f2da021413ae
| true | false | false |
ZQFNDBISEYQVRR-LOSJGSFVSA-N
|
CHEMBL4207852
|
CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)c1ccccc1
|
ligands/e304824aff639d934e6db7df489320343d904d64546ccdfc0b4e1633a439bb6e.sdf
|
proteins/bcaa5724018f123fc78dd1f017c9e87be2c7c16e8165bbaf338eea617ce5f715.pdb
| -9.15 |
3ERT
|
995cb403-4273-41bb-b243-9cb86bc1106e
| true | false | false |
ZQFNDBISEYQVRR-LOSJGSFVSA-N
|
CHEMBL4207852
|
CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)c1ccccc1
|
ligands/7c13ea37bfaa2714d78bd879ab6baaf3a50685d535c3fc0d5170e5ef369f2d2f.sdf
|
proteins/e33031a68f846ada7d92c19ceaec44ebff720dd682267eef76b20a0d90b4d254.pdb
| -10.23 |
3ERT
|
072b0ec1-51bf-48dc-82bc-2f1960b30891
| true | false | false |
ZQFNDBISEYQVRR-LOSJGSFVSA-N
|
CHEMBL4207852
|
CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)c1ccccc1
|
ligands/1630f925cb10612e6ee39e2e3b5a9c62aebbf4cdffae7fbd9b287f8a9194cb75.sdf
|
proteins/8cae899e3cb7b7755cd40c64eb3c97dd76246805176c38db1ff13e6516c60948.pdb
| -12.5 |
3ERT
|
34380f8f-1554-4271-bbb4-d569ad3dae5b
| true | false | false |
ZQFNDBISEYQVRR-LOSJGSFVSA-N
|
CHEMBL4207852
|
CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)c1ccccc1
|
ligands/be07252980c8a6c13f06c4e4d432e05cb3cd6df298fcb0ae7ca489525a155440.sdf
|
proteins/226af96b26fd734843f2f527e54283a0397f20f5f3f88e2a38f295747348c700.pdb
| -10 |
3ERT
|
04ecda32-830f-419a-b87d-feff19bb8a81
| true | false | false |
ZQFNDBISEYQVRR-LOSJGSFVSA-N
|
CHEMBL4207852
|
CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)c1ccccc1
|
ligands/ae021e0fed55f3c43da0a4e005ec2ce144c848abd02c5e3d473d3914744c6d33.sdf
|
proteins/2a0c778bf2696fb32f5e21c82ba31f5ec0de785a401cdeb4df3135bb2fd7dcd9.pdb
| -10.68 |
3ERT
|
3a0270d0-e429-466c-a20f-7a1eebb7d50e
| true | false | false |
ZQFNDBISEYQVRR-LOSJGSFVSA-N
|
CHEMBL4207852
|
CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)c1ccccc1
|
ligands/50d1674d7b83f626aa868d8230d6054651b55373ac5eda94a197fa25fb22b3a6.sdf
|
proteins/160bc2808b8648643d5f0726eb3f0a001a1cf6ae46b688ae93a2e5e73f9d2481.pdb
| -11.02 |
3ERT
|
a57f8d44-49a5-4441-ad5a-41a7bdb2d042
| true | false | false |
ZQFNDBISEYQVRR-LOSJGSFVSA-N
|
CHEMBL4207852
|
CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)c1ccccc1
|
ligands/0ada300f5373e5e5a88c90e9b6e4cbb699f6699497c60e7090adb178b99afa29.sdf
|
proteins/6ba00d8ef7102a747375ce4bc1fc296e2c4db427f10d1c1eafd67598418a419c.pdb
| -15.17 |
3ERT
|
bc644216-ce46-4507-9626-9be7fb725b2f
| true | false | false |
ZQFNDBISEYQVRR-LOSJGSFVSA-N
|
CHEMBL4207852
|
CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)c1ccccc1
|
ligands/ccd6dd45d996fc72292f47e5bc4254193461f459a280ae3d4081e27ccea62473.sdf
|
proteins/5adca1e1e3c55b0df6ea0e639dc99a3d9bfb253e310786327a978cc22f697100.pdb
| -12.6 |
3ERT
|
99778cb8-68e2-45d9-9b66-0ab8f84b1921
| true | false | false |
ZQFNDBISEYQVRR-LOSJGSFVSA-N
|
CHEMBL4207852
|
CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)c1ccccc1
|
ligands/802dc3f0a15f73c67986d4e20c4452e2d28cf2c2b8b29e197c1bbaa7d66e1abd.sdf
|
proteins/dd398a018b3de3c92f5877e6efbb33e44d45fe25e50abcc31d7e4e066ce12644.pdb
| -13.52 |
3ERT
|
536db905-7e5c-4aed-9396-b809b3d447db
| true | false | false |
ZQFNDBISEYQVRR-LOSJGSFVSA-N
|
CHEMBL4207852
|
CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)c1ccccc1
|
ligands/8f1fa753f75d66cb983532b60cdfb460bbe45c72af5e9cc5bcf17caa47352fb8.sdf
|
proteins/5efbd89ec33ec616c06fe829076f87cf8c169e90ebbdfe802c7da872ed930ac9.pdb
| -15.69 |
3ERT
|
5f3c6cda-121b-41f4-8707-30f21bcdfe3b
| true | false | false |
ZQFNDBISEYQVRR-LOSJGSFVSA-N
|
CHEMBL4207852
|
CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)c1ccccc1
|
ligands/4f950350cbd81b30f5134608c61236dd43ee98dc39517c5fd081464cae6c98c4.sdf
|
proteins/0a4d537adb9699570330aa0d4853d3f300b40273cf4b4ffdaa9a6798f1e8851b.pdb
| -9.64 |
3ERT
|
9d80476f-eead-4165-9291-c1181b5e08be
| true | false | false |
ZQFNDBISEYQVRR-LOSJGSFVSA-N
|
CHEMBL4207852
|
CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)c1ccccc1
|
ligands/37d7a8fc904cb7ef58a1e5f93d7f6eb2c7fa41b74d319a5d53b9007032296a6d.sdf
|
proteins/ac92c20e32cfb0c9c958ada95189ecef72a7f5f81eccba8af9f9cc7e11696a33.pdb
| -12.35 |
3ERT
|
bd468ee6-148f-4d34-a25e-237444907f22
| true | false | false |
ZQFNDBISEYQVRR-LOSJGSFVSA-N
|
CHEMBL4207852
|
CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)c1ccccc1
|
ligands/393f42c2b4d7c645d85f2a079a6fc380c1adef7fe1a61d5f53ae58e2f6fa4ba6.sdf
|
proteins/e2b02a791f8906d4ae742f65f3450169c758cdff8bf4ca1536c44ba506cb39a3.pdb
| -10.35 |
3ERT
|
1a28ede5-553a-46cc-ba70-8cedeea89e4d
| true | false | false |
ZQFNDBISEYQVRR-LOSJGSFVSA-N
|
CHEMBL4207852
|
CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)c1ccccc1
|
ligands/35f29871f28c74dae3f65e93903d4791c046d35fa3b44274e1fd634e8a7f10b9.sdf
|
proteins/d2ece19a068630ed545d7506386fc1e3f576fc65eca6b92ee4573b677852d6d1.pdb
| -16.709999 |
3ERT
|
09260f7c-5919-4e61-af22-16347d0587bc
| true | false | false |
ZQFNDBISEYQVRR-LOSJGSFVSA-N
|
CHEMBL4207852
|
CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)c1ccccc1
|
ligands/596b9e844b13c033965d0847ad03e7fcbdfd1c65c5fbfcb764982297f529990a.sdf
|
proteins/224fdd989396adca0c813d824592979454ed6f0b9897f7f367f2926948913234.pdb
| -13.46 |
3ERT
|
38bb666a-08f2-4131-8a2b-0ea4226c97dd
| true | false | false |
ZQFNDBISEYQVRR-LOSJGSFVSA-N
|
CHEMBL4207852
|
CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)c1ccccc1
|
ligands/124569e80433295332929d367fcbd829615f23da6cd917f7591e57f46ad2fdaa.sdf
|
proteins/9a20aa2a2d87600f166cc2406ab375b566d429ed56de219fa0483e3dfdb9cacf.pdb
| -5.41 |
3ERT
|
60f1cd75-4c25-4b73-91c7-94d36063f3ce
| true | false | false |
ZQFNDBISEYQVRR-LOSJGSFVSA-N
|
CHEMBL4207852
|
CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)c1ccccc1
|
ligands/9c06a7627a554b55cee2894f9aba4459da2a029d32c13a60e33887e3d192d277.sdf
|
proteins/4b75885f47b004af520cb06f9f09af1826939ddfcae09504dec251c66933a45c.pdb
| -12.53 |
3ERT
|
17adc3be-b32c-4e2c-83fe-fb36f93a8351
| true | false | false |
ZQFNDBISEYQVRR-LOSJGSFVSA-N
|
CHEMBL4207852
|
CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)c1ccccc1
|
ligands/a4abbb503a53b6f50b20d1dca2110241190b848e8e06abdbe5990e38faa5c87c.sdf
|
proteins/e13e1e7fb35bc8ddc748a15b7cd7a10600966520b92dce8d5de2ed02da6f6ed7.pdb
| -12.63 |
3ERT
|
a26b4e19-76b3-4cba-ba6d-9fc05c15ecc6
| true | false | false |
ZQFNDBISEYQVRR-LOSJGSFVSA-N
|
CHEMBL4207852
|
CC(C)(Cc1ccccc1)NC(=O)N(CCCl)N=O
|
ligands/0f67a70fbbedd58a6e72c0cd665429b193e7e9b7389a4331759b6cd12b7cbd8b.sdf
|
proteins/27362c1e2ed18d4808441f1843213232e3a791cfc58b311e6c07cadfa239d7f6.pdb
| -11.51 |
3ERT
|
48e2bc83-353f-4a10-8404-32429efb667b
| true | false | false |
HNFHQWTYUXBRNW-UHFFFAOYSA-N
|
CHEMBL11976
|
CC(C)(Cc1ccccc1)NC(=O)N(CCCl)N=O
|
ligands/9ed8173c6e75f678d3b198c8abc6bd9cf8e6bf942e6b3738146046c8a74e5045.sdf
|
proteins/870dae7b75c7b012fce7a643e22d3bd929a7d5b089317e002fccf30d5a680759.pdb
| -10.99 |
3ERT
|
513ea211-3ad2-475e-b527-18ca205a08d4
| true | false | false |
HNFHQWTYUXBRNW-UHFFFAOYSA-N
|
CHEMBL11976
|
CC(C)(Cc1ccccc1)NC(=O)N(CCCl)N=O
|
ligands/a792beafe7a301992e18100ef613438ed49036524ab7bd5dc1fb35926b72d17e.sdf
|
proteins/f0c48629c2bb3084ba73742aa50e5d1c3f44a93305cfeb520527785e0e9af202.pdb
| -11.44 |
3ERT
|
e4bc3367-c8a4-4792-8503-101deb928b37
| true | false | false |
HNFHQWTYUXBRNW-UHFFFAOYSA-N
|
CHEMBL11976
|
CC(C)(Cc1ccccc1)NC(=O)N(CCCl)N=O
|
ligands/b432202106ed3d31a5e120db3994c92e55b08870a862325263beb422f393b39f.sdf
|
proteins/10c4dee6401ad9afec4e013a484a9109c71e52d4bf8c35ac447b9bb7027bbaaf.pdb
| -11.2 |
3ERT
|
07b4fa3d-64c7-41ce-8385-cdb457c68b61
| true | false | false |
HNFHQWTYUXBRNW-UHFFFAOYSA-N
|
CHEMBL11976
|
CC(C)(Cc1ccccc1)NC(=O)N(CCCl)N=O
|
ligands/c09dd2bbf30795ef78bb85f322d80594121268649b44e2a8b0cf7d0609d4d3fe.sdf
|
proteins/d1b58283fae7b17dfe73eabfcf49dbb860b4cc240ef9bb7b294007f2b455f8d3.pdb
| -10.98 |
3ERT
|
e5d3a89a-e3c0-42e6-ba62-efd8e4b22782
| true | false | false |
HNFHQWTYUXBRNW-UHFFFAOYSA-N
|
CHEMBL11976
|
Fc1ccc(-c2nnc3ccncc3n2)c(F)c1
|
ligands/12ecaaa05acd8d1cfc1911b525789b7d67e31987b53d5acecb26e5de6b29888f.sdf
|
proteins/e44e652c2fd1d5003a6c7cf527d7ac0164504717db0ee396b0c53c916218ca93.pdb
| -9.77 |
3ERT
|
d4310cb0-c180-41da-a161-55d9208d733a
| true | false | false |
JBXAMVYCHBTMQQ-UHFFFAOYSA-N
|
CHEMBL83879
|
Fc1ccc(-c2nnc3ccncc3n2)c(F)c1
|
ligands/5ea1c59d789ca8e4574bcf67f0e6bbea29f1c714e3eaf5138ba3c418d657e444.sdf
|
proteins/d8a28838b9ff41605a294d54d0983ec6cda0ae8e6eb236e330a435e7a6bfb484.pdb
| -10.39 |
3ERT
|
2c07741d-0b95-4e87-909b-a8e83962ce85
| true | false | false |
JBXAMVYCHBTMQQ-UHFFFAOYSA-N
|
CHEMBL83879
|
COc1ccc(-c2ccc(-c3cccc(O)c3)cc2)cn1
|
ligands/a73ad78586fdcd638fd1ec25595f63093467e1023154328c6b265add1206fc45.sdf
|
proteins/3150b588a1c96211c898b042da80c28f5371b223276c6f229549c9e4bd136cd5.pdb
| -12.16 |
3ERT
|
6d659829-5cb9-42ef-a418-3ab5fa201096
| true | false | false |
JEDOKEGGMJNKGY-UHFFFAOYSA-N
|
CHEMBL1097417
|
COc1ccc(-c2ccc(-c3cccc(O)c3)cc2)cn1
|
ligands/82857a40e3792360f90924ac6af5a342d7c679d771fb56126bb353fc9b54078b.sdf
|
proteins/a300e51b133c3bd700d7e9e376f7d015346b483780cd1637295d8b71f32e82ae.pdb
| -11.03 |
3ERT
|
6b778b6f-ff17-4d45-a140-fcfe9e05d22c
| true | false | false |
JEDOKEGGMJNKGY-UHFFFAOYSA-N
|
CHEMBL1097417
|
COc1ccc(-c2ccc(-c3cccc(O)c3)cc2)cn1
|
ligands/80f60d4971477f3e60c8f3aae62ec6ec25b4bbe3627e891020761ab4e896529e.sdf
|
proteins/c65b980db7c7ff044a773ee64ae72f40052778705cebc47e3f45d2c3da9fe426.pdb
| -8.51 |
3ERT
|
773f4c07-3b49-4ae4-afad-71e9ab66c020
| true | false | false |
JEDOKEGGMJNKGY-UHFFFAOYSA-N
|
CHEMBL1097417
|
COc1ccc(-c2ccc(-c3cccc(O)c3)cc2)cn1
|
ligands/0b4faf9fbe2329b23dfb92d986db7a834d7032cdfc00ac0083a2fb8c2552b96e.sdf
|
proteins/6c7473e9fae62b8f6ae5fee4653c413a80177b3f1abe628d2ebe613fc693aa79.pdb
| -13.29 |
3ERT
|
341e46f2-9bbb-49b6-b154-2cb55f9bdd2f
| true | false | false |
JEDOKEGGMJNKGY-UHFFFAOYSA-N
|
CHEMBL1097417
|
COc1ccc(-c2ccc(-c3cccc(O)c3)cc2)cn1
|
ligands/a7159cf8b1e194b970d8297ea362e9d5a835b4bb11ae5f25998d364d224d1e0d.sdf
|
proteins/39e858e8d9561cc3afce7db2a41a604e2d92feee4696e31090f8ab37ac2ef499.pdb
| -12.09 |
3ERT
|
e001dc53-e923-4c3e-95fd-779437ae02c7
| true | false | false |
JEDOKEGGMJNKGY-UHFFFAOYSA-N
|
CHEMBL1097417
|
COc1ccc(-c2ccc(-c3cccc(O)c3)cc2)cn1
|
ligands/5276ead7162ee73cbc0f704d72ca53e17a098dfa2755098f7bf020e36cf4d779.sdf
|
proteins/1d0428f619aa6a94690bb821959ff7693a42fe080a771952aad179a0b412c2ca.pdb
| -11.1 |
3ERT
|
8cef19b2-e149-4d19-bfcc-a0756063bbfe
| true | false | false |
JEDOKEGGMJNKGY-UHFFFAOYSA-N
|
CHEMBL1097417
|
COc1ccc(-c2ccc(-c3cccc(O)c3)cc2)cn1
|
ligands/ac46cd353c414395fac56f1edb673f77f4825130b3babfb8ddb7073734f7d3b5.sdf
|
proteins/22bcb6b9bb4b3eb48e66859dc49cec58b8ad94c6dc42b707ab220d7238310125.pdb
| -11.2 |
3ERT
|
4f4b443d-e06d-4b2f-837f-3e5218f087bd
| true | false | false |
JEDOKEGGMJNKGY-UHFFFAOYSA-N
|
CHEMBL1097417
|
COc1ccc(-c2ccc(-c3cccc(O)c3)cc2)cn1
|
ligands/1f6af0f5c668b7373ef71f3f51b2928b576f868596ef0785113b2e0dc0f59733.sdf
|
proteins/780115047547415b81cc18663cc196d917b5942a26240d6289e79e2851b623f0.pdb
| -12.07 |
3ERT
|
d14bc0f3-5a87-45cb-af5b-e13cbcbacda0
| true | false | false |
JEDOKEGGMJNKGY-UHFFFAOYSA-N
|
CHEMBL1097417
|
C=C(C)C(=O)c1ccc(OCc2nc(-c3ccccc3)no2)cc1C
|
ligands/7290a070fbcd76d0ec1e0129dd62de498ef621b42de847e28d90c6be531fcbab.sdf
|
proteins/61248cfd1b0ecf32b9ca08665ea53d0b87eb5004f4294029ae05536ab3ede29b.pdb
| -12.12 |
3ERT
|
36962afe-77eb-4334-838f-0b2a82c36957
| true | false | false |
UCKSRLWAJDITNU-UHFFFAOYSA-N
|
C
|
C=C(C)C(=O)c1ccc(OCc2nc(-c3ccccc3)no2)cc1C
|
ligands/ff59f823a5765cda7d5a302ce6dd19a140c4357b51074c5df55b3c41769e8f49.sdf
|
proteins/a298a0f5b2691afd9763399c0be596701665b7f2e23aa9bb61d99ec2751b1e9e.pdb
| -9.29 |
3ERT
|
b16cfede-af59-4310-aed4-61ee9d2445c6
| true | false | false |
UCKSRLWAJDITNU-UHFFFAOYSA-N
|
C
|
C=C(C)C(=O)c1ccc(OCc2nc(-c3ccccc3)no2)cc1C
|
ligands/de9fd0350fb58ea7c0431b064518e87e3e8f537c9829c403762ebe32d50baf08.sdf
|
proteins/e3059cbb7978083d58be65c723d8e1d635a6b29c70934b4568a5dcd3a76eff7e.pdb
| -12.45 |
3ERT
|
132f2849-1666-4b24-8b53-cf622f425af9
| true | false | false |
UCKSRLWAJDITNU-UHFFFAOYSA-N
|
C
|
C=C(C)C(=O)c1ccc(OCc2nc(-c3ccccc3)no2)cc1C
|
ligands/2b25093071d55b392250435c62e4f669c8356572fdda6f6f375ef16d244e055a.sdf
|
proteins/57d30d2d7dd3f7025d500ba267ace91fa104016eea068896ea6f6c84eb072fd2.pdb
| -9.85 |
3ERT
|
81340a39-6c9f-4559-844d-1934abde872d
| true | false | false |
UCKSRLWAJDITNU-UHFFFAOYSA-N
|
C
|
C=C(C)C(=O)c1ccc(OCc2nc(-c3ccccc3)no2)cc1C
|
ligands/8768a6ae7b5302bb334f8a854b9d39465e2f9b0fcedd14346341be3492fbc0e6.sdf
|
proteins/be789e5f2c59c54959fa1715016dccd9007d79b206eecd4a5256e2906b56c622.pdb
| -12.32 |
3ERT
|
26cfebc6-d643-4cf6-bf79-7e2216bed9bb
| true | false | false |
UCKSRLWAJDITNU-UHFFFAOYSA-N
|
C
|
C=C(C)C(=O)c1ccc(OCc2nc(-c3ccccc3)no2)cc1C
|
ligands/224f688e3978c060bbe06e6f8d1e552a49a997254d45a61c5706c58c990ddf73.sdf
|
proteins/0602afac75931386fdfbcbf1eb08873122d32d209b70c26a91566fdba7c50936.pdb
| -11.06 |
3ERT
|
c29e8af1-437e-40de-bda6-a34d5aecf35d
| true | false | false |
UCKSRLWAJDITNU-UHFFFAOYSA-N
|
C
|
C=C(C)C(=O)c1ccc(OCc2nc(-c3ccccc3)no2)cc1C
|
ligands/f5c593dad423525d1ce5f16183caf08675349b74e79214754b52ff6da806cd54.sdf
|
proteins/dd34914d71572b3d86772348c7388a9a21d61196c1cbc7372ee7d057e5582fa4.pdb
| -10.55 |
3ERT
|
be92fad0-de36-4801-a6c5-d18646473b08
| true | false | false |
UCKSRLWAJDITNU-UHFFFAOYSA-N
|
C
|
C=C(C)C(=O)c1ccc(OCc2nc(-c3ccccc3)no2)cc1C
|
ligands/c007ddafeed75fb63eda0d4fb137c3002a78fdc9ff3572364b881d5c2f44df18.sdf
|
proteins/f410ffb6875a0402c035585d1b13028a7b6e0544fa7eb2996c0843e025e5f329.pdb
| -11.08 |
3ERT
|
33f777d6-634c-44a3-b035-754ea094713e
| true | false | false |
UCKSRLWAJDITNU-UHFFFAOYSA-N
|
C
|
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