| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L043641
BDB043641
|
BDBM50010417
CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1cnc(C)nc1N
|
C41H66N8O7 783.028000 |
OWXQDSNBNKFMJU-QTCSXKEMSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50010417
|
Local ready
Direct docking supported
|
|
E3L043642
BDB043642
|
BDBM50010419
CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCC(N(C)C)CC1)C(=O)NCc1cnc(C)nc1N
|
C43H68N10O6 821.081000 |
LQEGZASPPAQUNS-KUCMJJRQSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50010419
|
Local ready
Direct docking supported
|
|
E3L043643
BDB043643
|
BDBM50010420
CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
|
C40H61N7O7 751.970000 |
KICXJEMGCUTKSB-UNPUSGQVSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50010420
|
Local ready
Direct docking supported
|
|
E3L043644
BDB043644
|
BDBM50010421
CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
|
C40H62N8O7 766.985000 |
SESZAKWYMGICMQ-KPTLYYJKSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50010421; PubChem:CID44340211
|
Local ready
Direct docking supported
|
|
E3L043645
BDB043645
|
BDBM50010422
CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCc1cnc(C)nc1N
|
C35H54N8O5 666.868000 |
OJUXFOTVKMYAOQ-MMTDUKOKSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50010422; PubChem:CID15109755
|
Local ready
Direct docking supported
|
|
E3L043646
BDB043646
|
BDBM50010423
CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1)C(=O)NCc1cnc(C)nc1N
|
C40H61N9O7 779.984000 |
MTFKYPBHBWGHHE-JPBNRJMQSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50010423; PubChem:CID15109762
|
Local ready
Direct docking supported
|
|
E3L043647
BDB043647
|
BDBM50010424
CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
|
C40H62N8O7 766.985000 |
ROYKKXNENWERFL-ZJEVERBASA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50010424; PubChem:CID15109747
|
Local ready
Direct docking supported
|
|
E3L043648
BDB043648
|
BDBM50010425
CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1cnc(C)nc1N
|
C40H64N8O7 769.001000 |
HQWUNRFDHMRGJE-DHWQJOKWSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50010425; PubChem:CID15109751
|
Local ready
Direct docking supported
|
|
E3L043649
BDB043649
|
BDBM50010426
CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CSCC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
|
C40H61N7O7S 784.037000 |
LBVJFOCCJXTDLM-PMKJXMQSSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50010426
|
Local ready
Direct docking supported
|
|
E3L043650
BDB043650
|
BDBM50010427
CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@@H](CC1CCCCC1)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
|
C39H60N8O7 752.958000 |
MFAFAEJTFBGXMU-SJWYQIPUSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50010427; PubChem:CID44339906
|
Local ready
Direct docking supported
|
|
E3L043651
BDB043651
|
BDBM50010428
CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)CCC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1cnc(C)nc1N
|
C41H65N7O7 768.013000 |
SGNIGQPRTHODHG-DIHQDUKCSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50010428
|
Local ready
Direct docking supported
|
|
E3L043652
BDB043652
|
BDBM50010429
CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccnc1
|
C43H56N8O7 796.970000 |
XOZNZPCYPMTOJI-BQKJCZQMSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50010429
|
Local ready
Direct docking supported
|
|
E3L043653
BDB043653
|
BDBM50010430
CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@@H](CC1CCCCC1)NC(=O)CCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
|
C41H64N8O7 781.012000 |
UFAAJRSWFBNGLP-XMQIUFLTSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50010430; PubChem:CID44340179
|
Local ready
Direct docking supported
|
|
E3L043654
BDB043654
|
BDBM50010431
CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCC(C(=O)O)CC1)C(=O)NCc1cnc(C)nc1N
|
C42H63N9O8 822.021000 |
STIKABWSDUATPK-YQRBTOPUSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50010431
|
Local ready
Direct docking supported
|
|
E3L043655
BDB043655
|
BOC-Phe-Gly-ACHPA-Ile N-(3-Pyridylmethyl)amide
CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@@H](CC1CCCCC1)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccnc1
|
C39H58N6O7 722.928000 |
QFLMAWWUGVKQOP-KZLGYGLBSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50010432; PubChem:CID44339907
|
Local ready
Direct docking supported
|
|
E3L043656
BDB043656
|
BOC-Phe-His-Leu-psi-[CHOHCH2]Val-Ile-His-OH
CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
|
C44H67N9O9 866.074000 |
NJVQLRCYVPVJIW-IFUGPJDHSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50010433; PubChem:CID44340209
|
Local ready
Direct docking supported
|
|
E3L043657
BDB043657
|
Avutometinib
CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F
|
C21H18FN5O5S 471.470000 |
LMMJFBMMJUMSJS-UHFFFAOYSA-N | Q13233 | Mitogen-activated protein kinase kinase kinase 1, RAF proto-oncogene serine/threonine-protein kinase |
BindingDB, PubChem
BindingDB:BDBM50010462; PubChem:CID16719221
|
Local ready
Direct docking supported
|
|
E3L043658
BDB043658
|
BDBM50010898
CC(C)Cc1nc(-c2ccccc2)cn2c(C(Cc3cccnc3)C(=O)NC(CC(C)CC3CCCCC3)C(O)CC(=O)NC(CC(C)C)C(=O)NCc3cccc(CN)c3)nnc12
|
C51H69N9O4 872.172000 |
WDUMVJRIAGVQSC-UHFFFAOYSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50010898
|
Local ready
Direct docking supported
|
|
E3L043659
BDB043659
|
BDBM50010901
CCCc1nc(-c2cccnc2)cn2c(C(Cc3cccnc3)C(=O)NC(CC3CCCCC3)C(=O)C(F)(F)C(=O)NCCC(C)C)nnc12
|
C37H46F2N8O3 688.824000 |
RJBYFTSNSHBCAM-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50010901; PubChem:CID44286933
|
Local ready
Direct docking supported
|
|
E3L043660
BDB043660
|
BDBM50010902
CC(C)Cc1nc(-c2ccccc2)cn2c(CC(=O)NC(CC3CCCCC3)C(=O)C(F)(F)C(=O)NC(CC(C)C)C(=O)NCc3ccccn3)nnc12
|
C40H50F2N8O4 744.888000 |
YFNMAILKOUELHL-UHFFFAOYSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50010902
|
Local ready
Direct docking supported
|