| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L043681
BDB043681
|
2-(4-Nitrophenyl)-4H-chromen-4-one
O=c1cc(-c2ccc([N+](=O)[O-])cc2)oc2ccccc12
|
C15H9NO4 267.240000 |
CKSVYVHLZNMXLX-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50011421; PubChem:CID622510
|
Local ready
Direct docking supported
|
|
E3L043682
BDB043682
|
BDBM50011693
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H]1CCN(CCO)C1=O
|
C35H52N6O7 668.836000 |
HEWHCKBDARUOCD-IIZANFQQSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50011693
|
Local ready
Direct docking supported
|
|
E3L043683
BDB043683
|
BDBM50011694
CN1C(=O)[C@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C[C@H]1COCc1ccccc1
|
C42H58N6O7 758.961000 |
UVZNGTDEZCYVKR-DUGSHLAESA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50011694
|
Local ready
Direct docking supported
|
|
E3L043684
BDB043684
|
BDBM50011695
CC[C@@H]1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N1C
|
C36H54N6O6 666.864000 |
SBLDAZIMWDKEMA-KLLDHOPQSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50011695
|
Local ready
Direct docking supported
|
|
E3L043685
BDB043685
|
BDBM50011696
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H]1CCN(C2CCCCC2)C1=O
|
C39H58N6O6 706.929000 |
PRTZELVVYWACOX-LJADHVKFSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50011696
|
Local ready
Direct docking supported
|
|
E3L043686
BDB043686
|
BDBM50011697
CN(C)C(=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
|
C33H50N6O6 626.799000 |
LOFRXZITDCNQHA-LJWNLINESA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50011697; PubChem:CID13852880
|
Local ready
Direct docking supported
|
|
E3L043687
BDB043687
|
BDBM50011698
C=C[C@@H]1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N1C
|
C36H52N6O6 664.848000 |
ZFZUCSZEDBBENP-KLLDHOPQSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50011698
|
Local ready
Direct docking supported
|
|
E3L043688
BDB043688
|
BDBM50011699
COC[C@@H]1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N1C
|
C36H54N6O7 682.863000 |
ODEIJAFXYALBOH-HPMAGDRPSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50011699
|
Local ready
Direct docking supported
|
|
E3L043689
BDB043689
|
BDBM50011700
CC(=O)OC[C@@H]1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N1C
|
C37H54N6O8 710.873000 |
HGHJCVYAXOEPSB-JNRWAQIZSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50011700
|
Local ready
Direct docking supported
|
|
E3L043690
BDB043690
|
BDBM50011702
C=C[C@H]1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N1C
|
C36H52N6O6 664.848000 |
ZFZUCSZEDBBENP-HPMAGDRPSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50011702
|
Local ready
Direct docking supported
|
|
E3L043691
BDB043691
|
BDBM50011703
CN1CC[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
|
C34H50N6O6 638.810000 |
GMHADIRIDUBUJL-ZIUUJSQJSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50011703
|
Local ready
Direct docking supported
|
|
E3L043692
BDB043692
|
BDBM50011704
CN1C(=O)[C@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1(C)C
|
C36H54N6O6 666.864000 |
RPMSJAUJPZIRMH-IIZANFQQSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50011704
|
Local ready
Direct docking supported
|
|
E3L043693
BDB043693
|
BDBM50011705
CN1CCCCC([C@@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
|
C36H54N6O6 666.864000 |
NFXWMRPSLAAALF-WGIJSWKSSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50011705
|
Local ready
Direct docking supported
|
|
E3L043694
BDB043694
|
BDBM50011706
CCCCN1C(=O)[C@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1(C)C
|
C39H60N6O6 708.945000 |
KJQYIOYOHBXLEG-ZTTXAYQISA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50011706
|
Local ready
Direct docking supported
|
|
E3L043695
BDB043695
|
BDBM50011707
CN1C(=O)[C@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C[C@H]1CO
|
C35H52N6O7 668.836000 |
LUFWCAAWWRWIEJ-WPMUBMLPSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50011707
|
Local ready
Direct docking supported
|
|
E3L043696
BDB043696
|
BDBM50011708
CC[C@H](C)CNC(=O)[C@@H](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(C)C
|
C40H64N6O6 724.988000 |
RKOIBWKDIYVOLD-QBOWUWCZSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50011708
|
Local ready
Direct docking supported
|
|
E3L043697
BDB043697
|
BDBM50011709
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H]1CCN(CCCN(Cc2ccccc2)C(=O)OCc2ccccc2)C1=O
|
C51H67N7O8 906.138000 |
KWDURXSIERPOJL-JAUPIYOJSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50011709
|
Local ready
Direct docking supported
|
|
E3L043698
BDB043698
|
BDBM50011710
CC[C@H]1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N1C
|
C36H54N6O6 666.864000 |
SBLDAZIMWDKEMA-HPMAGDRPSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50011710
|
Local ready
Direct docking supported
|
|
E3L043699
BDB043699
|
BDBM50011711
CN1CCCC([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
|
C35H52N6O6 652.837000 |
SNOAGTBFNMJEBZ-IBDZFHDISA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50011711
|
Local ready
Direct docking supported
|
|
E3L043700
BDB043700
|
BDBM50011712
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H]1CCN(CCCNCc2ccccc2)C1=O
|
C43H61N7O6 772.004000 |
HWNQVTBBTZQNJG-LQWITFIISA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50011712
|
Local ready
Direct docking supported
|