| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L053481
BDB053481
|
BDBM50348643
Cc1cc(Nc2nc(SC(C)(C)C)cn3c(-c4cn[nH]c4)cnc23)sn1
|
C17H19N7S2 385.522000 |
YUPOZANDWNEEJQ-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50348643; PubChem:CID25094245
|
Local ready
Direct docking supported
|
|
E3L053482
BDB053482
|
BDBM50348644
Cc1cc(Nc2nc(Sc3ccc(F)cc3)cn3c(-c4cn[nH]c4)cnc23)sn1
|
C19H14FN7S2 423.502000 |
LEJNMWZPQMLOST-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50348644; PubChem:CID25094283
|
Local ready
Direct docking supported
|
|
E3L053483
BDB053483
|
BDBM50348645
Cc1cc(Nc2nc(C(=O)N3CCCC3)cn3c(-c4cn[nH]c4)cnc23)sn1
|
C18H18N8OS 394.464000 |
SMAYBYUGIIIPKY-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50348645; PubChem:CID56679967
|
Local ready
Direct docking supported
|
|
E3L053484
BDB053484
|
BDBM50348708
Cc1ccc(S(=O)(=O)Oc2cc(OCc3ccc(C(F)(F)F)cc3)c(C=C3SC(O)=NC3=O)cc2Br)cc1
|
C25H17BrF3NO6S2 628.444000 |
VZLAPPLGBUXEDV-UHFFFAOYSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB
BindingDB:BDBM50348708
|
Local ready
Direct docking supported
|
|
E3L053485
BDB053485
|
BDBM50348983
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)CNC(C)=O)C(C)C)C(C)C)ccc1OC
|
C32H57N3O6 579.823000 |
VSBSCKNOROKSAX-LJWNLINESA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50348983; PubChem:CID56670001
|
Local ready
Direct docking supported
|
|
E3L053486
BDB053486
|
BDBM50348984
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)CNC(=O)C(F)(F)F)C(C)C)C(C)C)ccc1OC
|
C32H54F3N3O6 633.793000 |
PDSNNHSSWPJYDF-CQJMVLFOSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50348984
|
Local ready
Direct docking supported
|
|
E3L053487
BDB053487
|
BDBM50348985
CCC(=O)NCC(C)(C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C
|
C33H59N3O6 593.850000 |
FZGSPNQJLONFEO-LJWNLINESA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50348985; PubChem:CID56659669
|
Local ready
Direct docking supported
|
|
E3L053488
BDB053488
|
BDBM50348986
CCCC(=O)NCC(C)(C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C
|
C34H61N3O6 607.877000 |
OVILORKYNLMDEM-DZUOILHNSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50348986; PubChem:CID53357855
|
Local ready
Direct docking supported
|
|
E3L053489
BDB053489
|
BDBM50348987
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)CNC(=O)CC(C)C)C(C)C)C(C)C)ccc1OC
|
C35H63N3O6 621.904000 |
GHEIIPQTIGKULR-KRCBVYEFSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50348987
|
Local ready
Direct docking supported
|
|
E3L053490
BDB053490
|
BDBM50348988
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)CNC(=O)C(C)(C)C)C(C)C)C(C)C)ccc1OC
|
C35H63N3O6 621.904000 |
BBUQKOJXRNDWTJ-DZUOILHNSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50348988
|
Local ready
Direct docking supported
|
|
E3L053491
BDB053491
|
BDBM50348989
CCCCCC(=O)NCC(C)(C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C
|
C36H65N3O6 635.931000 |
AKOURFIYLITMJN-ORYMTKCHSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50348989; PubChem:CID56676821
|
Local ready
Direct docking supported
|
|
E3L053492
BDB053492
|
BDBM50348990
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)CNS(=O)(=O)c2ccc(C)cc2)C(C)C)C(C)C)ccc1OC
|
C37H61N3O7S 691.976000 |
KKTYXYKGRMLCTQ-BBXFGWPUSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50348990
|
Local ready
Direct docking supported
|
|
E3L053493
BDB053493
|
BDBM50348991
CCOC(=O)NCC(C)(C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C
|
C33H59N3O7 609.849000 |
AXSPFGQXWKIJEF-LJWNLINESA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50348991; PubChem:CID56680150
|
Local ready
Direct docking supported
|
|
E3L053494
BDB053494
|
BDBM50348992
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)CNC(=O)c2ccccc2)C(C)C)C(C)C)ccc1OC
|
C37H59N3O6 641.894000 |
FGSAUODHGXMKTL-YDPTYEFTSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50348992; PubChem:CID56680151
|
Local ready
Direct docking supported
|
|
E3L053495
BDB053495
|
BDBM50348993
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)CNC(=O)c2ccc(OC)cc2)C(C)C)C(C)C)ccc1OC
|
C38H61N3O7 671.920000 |
PWPYXTYPSXOSFB-BBXFGWPUSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50348993
|
Local ready
Direct docking supported
|
|
E3L053496
BDB053496
|
BDBM50348994
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)CNC(=O)Cc2ccccc2)C(C)C)C(C)C)ccc1OC
|
C38H61N3O6 655.921000 |
DXQYZWIHQMCPAO-YRCZKMHPSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50348994
|
Local ready
Direct docking supported
|
|
E3L053497
BDB053497
|
BDBM50348995
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)CNS(C)(=O)=O)C(C)C)C(C)C)ccc1OC
|
C31H57N3O7S 615.878000 |
NZHJYVJKESYWMU-FWEHEUNISA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50348995; PubChem:CID56683616
|
Local ready
Direct docking supported
|
|
E3L053498
BDB053498
|
BDBM50348996
CCS(=O)(=O)NCC(C)(C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C
|
C32H59N3O7S 629.905000 |
RLOYRCWTXSFIAJ-LJWNLINESA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50348996; PubChem:CID56666710
|
Local ready
Direct docking supported
|
|
E3L053499
BDB053499
|
BDBM50348997
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)CNC(=O)N(C)C)C(C)C)C(C)C)ccc1OC
|
C33H60N4O6 608.865000 |
ZHDGDUQIESDKRN-LJWNLINESA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50348997
|
Local ready
Direct docking supported
|
|
E3L053500
BDB053500
|
BDBM50348998
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)CNS(N)(=O)=O)C(C)C)C(C)C)ccc1OC
|
C30H56N4O7S 616.866000 |
JLADSIQXLUGPJM-CQJMVLFOSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50348998; PubChem:CID56683617
|
Local ready
Direct docking supported
|