| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L053501
BDB053501
|
BDBM50348999
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)CN)C(C)C)C(C)C)ccc1OC
|
C30H55N3O5 537.786000 |
AVFVHEZORFHJLW-CQJMVLFOSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50348999; PubChem:CID56680291
|
Local ready
Direct docking supported
|
|
E3L053502
BDB053502
|
BDBM50349000
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cn2ccnn2)C(C)C)C(C)C)ccc1OC
|
C32H55N5O5 589.822000 |
PVITWYQMLYZTLI-LJWNLINESA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50349000; PubChem:CID53357854
|
Local ready
Direct docking supported
|
|
E3L053503
BDB053503
|
BDBM50349001
CN1CCN(c2ccc(C(=O)Nc3cc(-c4cccc(NS(=O)(=O)c5ccccc5)c4)n[nH]3)cc2)CC1
|
C27H28N6O3S 516.627000 |
RRKKHABFIOHAOI-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50349001; PubChem:CID56673651
|
Local ready
Direct docking supported
|
|
E3L053504
BDB053504
|
BDBM50349002
CN1CCN(c2ccc(C(=O)Nc3cc(-c4cccc(NS(=O)(=O)c5cccc(Cl)c5)c4)n[nH]3)cc2)CC1
|
C27H27ClN6O3S 551.072000 |
ZOTXBRHWIDKKFO-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50349002; PubChem:CID56673654
|
Local ready
Direct docking supported
|
|
E3L053505
BDB053505
|
BDBM50349003
CN1CCN(c2ccc(C(=O)Nc3cc(-c4cccc(NS(=O)(=O)c5ccc(Cl)cc5)c4)n[nH]3)cc2)CC1
|
C27H27ClN6O3S 551.072000 |
KYVGWYPQEYQEBJ-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50349003; PubChem:CID56663288
|
Local ready
Direct docking supported
|
|
E3L053506
BDB053506
|
BDBM50349004
Cc1cccc(S(=O)(=O)Nc2cccc(-c3cc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)[nH]n3)c2)c1
|
C28H30N6O3S 530.654000 |
JWZRVKDTKFYYDV-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50349004; PubChem:CID56676973
|
Local ready
Direct docking supported
|
|
E3L053507
BDB053507
|
BDBM50349006
COc1ccc(S(=O)(=O)Nc2cccc(-c3cc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)[nH]n3)c2)cc1
|
C28H30N6O4S 546.653000 |
FGVXLCXWOUOYDG-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50349006; PubChem:CID56683624
|
Local ready
Direct docking supported
|
|
E3L053508
BDB053508
|
BDBM50349007
CCS(=O)(=O)Nc1cccc(-c2cc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)[nH]n2)c1
|
C23H28N6O3S 468.583000 |
SZOHDKHNBGVOTF-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50349007; PubChem:CID56680304
|
Local ready
Direct docking supported
|
|
E3L053509
BDB053509
|
BDBM50349008
CCCS(=O)(=O)Nc1cccc(-c2cc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)[nH]n2)c1
|
C24H30N6O3S 482.610000 |
PNQKUBCEFGAMEO-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50349008; PubChem:CID56670140
|
Local ready
Direct docking supported
|
|
E3L053510
BDB053510
|
BDBM50349009
CC(C)S(=O)(=O)Nc1cccc(-c2cc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)[nH]n2)c1
|
C24H30N6O3S 482.610000 |
MJESZWYCAZTPRJ-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50349009; PubChem:CID56659823
|
Local ready
Direct docking supported
|
|
E3L053511
BDB053511
|
BDBM50349010
CN1CCN(c2cccc(C(=O)Nc3cc(-c4cccc(NS(=O)(=O)c5ccccc5)c4)n[nH]3)c2)CC1
|
C27H28N6O3S 516.627000 |
YEWDZQBQOJUCOS-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50349010; PubChem:CID56663289
|
Local ready
Direct docking supported
|
|
E3L053512
BDB053512
|
BDBM50349011
O=C(Nc1cc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)n[nH]1)c1cccc(N2CCOCC2)c1
|
C26H25N5O4S 503.584000 |
GEYPTNPRIORDBI-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50349011; PubChem:CID56663290
|
Local ready
Direct docking supported
|
|
E3L053513
BDB053513
|
BDBM50349012
O=C(Nc1cc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)n[nH]1)c1ccc(N2CCOCC2)cc1
|
C26H25N5O4S 503.584000 |
KLFGEFWUMJCZNH-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50349012; PubChem:CID56676975
|
Local ready
Direct docking supported
|
|
E3L053514
BDB053514
|
BDBM50349013
O=C(Nc1cc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)n[nH]1)c1ccc(OCCN2CCCC2)cc1
|
C28H29N5O4S 531.638000 |
FQXJVZZKZWSHEQ-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50349013; PubChem:CID56659824
|
Local ready
Direct docking supported
|
|
E3L053515
BDB053515
|
BDBM50349015
Cc1nc(Nc2cc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)n[nH]2)cc(N2CCN(C)CC2)n1
|
C25H28N8O2S 504.620000 |
QWLOMYFDXCOOFH-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50349015; PubChem:CID53357593
|
Local ready
Direct docking supported
|
|
E3L053516
BDB053516
|
BDBM50349016
Cc1cccc(S(=O)(=O)Nc2cccc(-c3cc(Nc4cc(N5CCN(C)CC5)nc(C)n4)[nH]n3)c2)c1
|
C26H30N8O2S 518.647000 |
ZEFQETLZQIQBNG-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50349016; PubChem:CID56676977
|
Local ready
Direct docking supported
|
|
E3L053517
BDB053517
|
BDBM50349017
CCCCS(=O)(=O)Nc1cccc(-c2cc(Nc3cc(N4CCN(C)CC4)nc(C)n3)[nH]n2)c1
|
C23H32N8O2S 484.630000 |
WBYNEGUTLZQEPR-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50349017; PubChem:CID56659825
|
Local ready
Direct docking supported
|
|
E3L053518
BDB053518
|
BDBM50349018
Cc1nc(Nc2cc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)n[nH]2)cc(N2CCC(O)CC2)n1
|
C25H27N7O3S 505.604000 |
KFRUZRAQPBNGME-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50349018; PubChem:CID56663233
|
Local ready
Direct docking supported
|
|
E3L053519
BDB053519
|
BDBM50349019
Cc1nc(Nc2cc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)n[nH]2)cc(N2CCN(CCO)CC2)n1
|
C26H30N8O3S 534.646000 |
XOXLQQMYDRDXNU-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50349019; PubChem:CID56666663
|
Local ready
Direct docking supported
|
|
E3L053520
BDB053520
|
BDBM50349020
Cc1nc(NCCN(C)C)cc(Nc2cc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)n[nH]2)n1
|
C24H28N8O2S 492.609000 |
KGUQOJDXSGGMCR-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50349020; PubChem:CID56683569
|
Local ready
Direct docking supported
|