| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L052701
BDB052701
|
BDBM50327287
COCCOc1ccccc1-c1ccc(C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c(C)c1
|
C34H37Cl2NO4 594.579000 |
PNMPIKWWBRRSSD-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50327287; PubChem:CID25191617
|
Local ready
Direct docking supported
|
|
E3L052702
BDB052702
|
BDBM50327288
COCCCOc1ccccc1-c1ccc(C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c(C)c1
|
C35H39Cl2NO4 608.606000 |
YRILRJCADJPSPO-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50327288; PubChem:CID25191618
|
Local ready
Direct docking supported
|
|
E3L052703
BDB052703
|
BDBM50327289
COC(=O)Cc1ccccc1-c1ccc(C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c(C)c1
|
C34H35Cl2NO4 592.563000 |
COEFPCKSMNXHEU-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50327289; PubChem:CID52948057
|
Local ready
Direct docking supported
|
|
E3L052704
BDB052704
|
BDBM50327290
COC(=O)CCc1ccccc1-c1ccc(C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c(C)c1
|
C35H37Cl2NO4 606.590000 |
QQFXOQFROKBYDL-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50327290; PubChem:CID25191744
|
Local ready
Direct docking supported
|
|
E3L052705
BDB052705
|
BDBM50327291
Cc1cc(Cl)c(OCCOc2ccc(CC(CN)c3ccc(-c4ccccc4CCC(=O)N(C)C)cc3C)cc2)c(Cl)c1
|
C36H40Cl2N2O3 619.633000 |
RQMAZORAJNUJBP-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50327291; PubChem:CID52942783
|
Local ready
Direct docking supported
|
|
E3L052706
BDB052706
|
BDBM50327292
Cc1cc(Cl)c(OCCOc2ccc(CC(CN)c3ccc(-c4ccccc4CCOC(N)=O)cc3C)cc2)c(Cl)c1
|
C34H36Cl2N2O4 607.578000 |
GFHPIXQQVBFKDB-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50327292; PubChem:CID52950051
|
Local ready
Direct docking supported
|
|
E3L052707
BDB052707
|
BDBM50327293
Cc1cc(Cl)c(OCCOc2ccc(CC(CN)c3ccc(-c4ccccc4CCC#N)cc3C)cc2)c(Cl)c1
|
C34H34Cl2N2O2 573.564000 |
JRZLXZXPAQSKGI-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50327293; PubChem:CID52949494
|
Local ready
Direct docking supported
|
|
E3L052708
BDB052708
|
BDBM50327294
CC(=O)NCc1ccccc1-c1ccc(C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c(C)c1
|
C34H36Cl2N2O3 591.579000 |
XMURKBGOEUGSJM-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50327294; PubChem:CID52942582
|
Local ready
Direct docking supported
|
|
E3L052709
BDB052709
|
BDBM50327295
CC(=O)NCCc1ccccc1-c1ccc(C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c(C)c1
|
C35H38Cl2N2O3 605.606000 |
QDWSBBOTCRPBCJ-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50327295; PubChem:CID46944860
|
Local ready
Direct docking supported
|
|
E3L052710
BDB052710
|
BDBM50327296
CC(=O)NCCCc1ccccc1-c1ccc(C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c(C)c1
|
C36H40Cl2N2O3 619.633000 |
RBSDEEXLFIWXQU-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50327296; PubChem:CID52945179
|
Local ready
Direct docking supported
|
|
E3L052711
BDB052711
|
BDBM50327297
Cc1cc(Cl)c(OCCOc2ccc(CC(CN)c3ccc(-c4cnc5cnccn45)cc3C)cc2)c(Cl)c1
|
C31H30Cl2N4O2 561.513000 |
KJVIYDPVYSPYOA-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50327297; PubChem:CID52945024
|
Local ready
Direct docking supported
|
|
E3L052712
BDB052712
|
BDBM50327298
Cc1cc(Cl)c(OCCOc2ccc(CC(CN)c3ccc(-c4ccnc(N)c4)cc3C)cc2)c(Cl)c1
|
C30H31Cl2N3O2 536.503000 |
XHLCQIDTHMOIJG-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50327298; PubChem:CID52941434
|
Local ready
Direct docking supported
|
|
E3L052713
BDB052713
|
BDBM50327299
Cc1cc(Cl)c(OCCOc2ccc(CC(CN)c3ccc(-c4cncnc4)cc3C)cc2)c(Cl)c1
|
C29H29Cl2N3O2 522.476000 |
ZZSISKROUSJEHP-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50327299; PubChem:CID52946288
|
Local ready
Direct docking supported
|
|
E3L052714
BDB052714
|
BDBM50327912
O=C(Nc1[nH]nc2cc(C(=O)N[C@H](CN3CCCC3)c3ccccc3)sc12)c1ccc(N2CCOCC2)cc1
|
C29H32N6O3S 544.681000 |
ORWIYCURPDKSBI-XMMPIXPASA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50327912; PubChem:CID11847343
|
Local ready
Direct docking supported
|
|
E3L052715
BDB052715
|
BDBM50327913
CN1CCN(c2ccc(C(=O)Nc3[nH]nc4cc(C(=O)Nc5ccccc5)sc34)cc2)CC1
|
C24H24N6O2S 460.563000 |
PAEFKBWKOFUIRD-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50327913; PubChem:CID52948743
|
Local ready
Direct docking supported
|
|
E3L052716
BDB052716
|
BDBM50327914
C[C@H](NC(=O)c1cc2n[nH]c(NC(=O)c3ccc(N4CCOCC4)cc3)c2s1)c1ccccc1
|
C25H25N5O3S 475.574000 |
IUPILHVNVACNFX-INIZCTEOSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50327914; PubChem:CID11847028
|
Local ready
Direct docking supported
|
|
E3L052717
BDB052717
|
BDBM50327915
C[C@H](NC(=O)c1cc2n[nH]c(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2s1)c1ccccc1
|
C26H28N6O2S 488.617000 |
YTKKDDPGXMBSNV-KRWDZBQOSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50327915; PubChem:CID11846702
|
Local ready
Direct docking supported
|
|
E3L052718
BDB052718
|
BDBM50327916
CC(C)NC(=O)c1cc2n[nH]c(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2s1
|
C21H26N6O2S 426.546000 |
KPIMNRSCWULJDU-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50327916; PubChem:CID11846198
|
Local ready
Direct docking supported
|
|
E3L052719
BDB052719
|
BDBM50327917
CN1CCN(c2ccc(C(=O)Nc3[nH]nc4cc(C(=O)NC5CCc6ccccc65)sc34)cc2)CC1
|
C27H28N6O2S 500.628000 |
NDFMIWWDBGJKJR-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50327917; PubChem:CID11846875
|
Local ready
Direct docking supported
|
|
E3L052720
BDB052720
|
BDBM50327918
CN1CCN(c2ccc(C(=O)Nc3[nH]nc4cc(C(=O)NC(c5ccccc5)c5ccccc5)sc34)cc2)CC1
|
C31H30N6O2S 550.688000 |
VQIGSXZPOJLZGU-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50327918; PubChem:CID11846703
|
Local ready
Direct docking supported
|