| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L043241
BDB043241
|
BDBM50004411
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[S+]([O-])CC(=O)NCCN1CCOCC1
|
C38H59N7O8S 773.998000 |
KHMZOPGYFWVVAB-ZPRQFHQLSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50004411
|
Local ready
Direct docking supported
|
|
E3L043242
BDB043242
|
BDBM50004412
CCOC(=O)[C@H](CC(C)C)SC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
|
C38H59N5O7S 729.985000 |
PVTFSFOLZGVZIC-ZTTXAYQISA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50004412
|
Local ready
Direct docking supported
|
|
E3L043243
BDB043243
|
BDBM50004413
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)CSc1nnnn1CCc1ccncc1
|
C38H52N10O5S 760.966000 |
KGWMEGUZQYGIBN-YRCZKMHPSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50004413
|
Local ready
Direct docking supported
|
|
E3L043244
BDB043244
|
BDBM50004414
CN(C)CCNC(=O)CSC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
|
C36H57N7O6S 715.962000 |
IXXYABZMVOOTJB-ORYMTKCHSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50004414
|
Local ready
Direct docking supported
|
|
E3L043245
BDB043245
|
BDBM50004415
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)CSCC(=O)NCCN1CCOCC1
|
C38H59N7O7S 757.999000 |
CAUKQDKEFXPRBB-YRCZKMHPSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50004415
|
Local ready
Direct docking supported
|
|
E3L043246
BDB043246
|
BDBM50004748
Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@]2(C(=O)O)C=CC=CO2)cc1
|
C25H23NO5 417.461000 |
CBAPCEBKWQCANY-RUZDIDTESA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50004748; PubChem:CID76334424
|
Local ready
Direct docking supported
|
|
E3L043247
BDB043247
|
BDBM50004749
Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@]2(C(=O)O)CCOCCO2)cc1
|
C25H27NO6 437.492000 |
QVOIEZBLTDUYGB-RUZDIDTESA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50004749; PubChem:CID76309039
|
Local ready
Direct docking supported
|
|
E3L043248
BDB043248
|
BDBM50004750
COC(=O)c1ccccc1[C@@](O)(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
|
C29H27NO7 501.535000 |
LDUYGALTOGKKFB-LJAQVGFWSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50004750; PubChem:CID76330830
|
Local ready
Direct docking supported
|
|
E3L043249
BDB043249
|
BDBM50004751
Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@]2(C(=O)O)C=CC=CO2)cc1
|
C25H23NO5 417.461000 |
CBAPCEBKWQCANY-VWLOTQADSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50004751; PubChem:CID76334423
|
Local ready
Direct docking supported
|
|
E3L043250
BDB043250
|
BDBM50004752
Cc1sc(N2CCN(C)CC2)nc1CCOc1ccc(C[C@@](O)(C(=O)O)c2ccccc2C(=O)c2ccccc2)cc1
|
C33H35N3O5S 585.726000 |
ITGQHRHQJCHLSA-XIFFEERXSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50004752; PubChem:CID76312720
|
Local ready
Direct docking supported
|
|
E3L043251
BDB043251
|
BDBM50004753
Cc1sc(-c2ccccc2)nc1CCOc1ccc(C[C@@](O)(C(=O)O)c2ccccc2C(=O)c2ccccc2)cc1
|
C34H29NO5S 563.675000 |
KHTGTWNPDQEAJY-UMSFTDKQSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50004753; PubChem:CID76309038
|
Local ready
Direct docking supported
|
|
E3L043252
BDB043252
|
BDBM50004754
Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@](O)(C(=O)O)c2ccccc2C(=O)c2ccccc2)cc1
|
C34H29NO6 547.607000 |
WKVNRENFQUQKDH-UMSFTDKQSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50004754; PubChem:CID76312721
|
Local ready
Direct docking supported
|
|
E3L043253
BDB043253
|
BDBM50004755
Cc1oc(C2CCCCC2)nc1CCOc1ccc(C[C@H](Oc2ccccc2)C(=O)O)cc1
|
C27H31NO5 449.547000 |
WOYYRNVJEJJKGA-VWLOTQADSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50004755; PubChem:CID76319009
|
Local ready
Direct docking supported
|
|
E3L043254
BDB043254
|
2-[4-(aminomethyl)phenyl]-8-methyl-3H-quinazolin-4-one
Cc1cccc2c(=O)[nH]c(-c3ccc(CN)cc3)nc12
|
C16H15N3O 265.316000 |
NXRCVVIFMJBFPF-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50005187; PubChem:CID136245074
|
Local ready
Direct docking supported
|
|
E3L043255
BDB043255
|
BDBM50005300
COC(=O)C(O)[C@H](CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)N1Cc2ccccc2C1=O
|
C34H41N5O6 615.731000 |
VTDMNAHHQZNLDD-SUFZYDOPSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50005300; PubChem:CID44380462
|
Local ready
Direct docking supported
|
|
E3L043256
BDB043256
|
BDBM50005301
CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)N1Cc2ccccc2C1=O)C(=O)N[C@@H](CC1CCCCC1)C(O)C(=O)OC(C)C
|
C36H49N3O6 619.803000 |
CQWJAQIOGDPLOY-WDJCGXDUSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50005301; PubChem:CID15021442
|
Local ready
Direct docking supported
|
|
E3L043257
BDB043257
|
BDBM50005302
CC(C)CC(NC(=O)[C@H](Cc1ccccc1)N1CC2CCCN2C1=O)C(=O)N[C@@H](CC1CCCCC1)C(O)C(=O)OC(C)C
|
C34H52N4O6 612.812000 |
IDAGTJFHGXSVCC-MNSCFAQVSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50005302
|
Local ready
Direct docking supported
|
|
E3L043258
BDB043258
|
BDBM50005303
CC(C)CC(NC(=O)[C@H](Cc1ccccc1)n1cc2[nH]ccn2c1=O)C(=O)N[C@@H](CC1CCCCC1)C(O)C(=O)OC(C)C
|
C33H47N5O6 609.768000 |
IQNNPBQAVSSXTQ-IRMSVDJDSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50005303; PubChem:CID91928720
|
Local ready
Direct docking supported
|
|
E3L043259
BDB043259
|
BDBM50005304
COC(=O)C(O)[C@H](CC1CCCCC1)NC(=O)C(CC(C)C)NC(=O)[C@H](Cc1ccccc1)n1cc2[nH]cccc-2c1=O
|
C33H44N4O6 592.737000 |
JTKRFZINMFPROJ-DZUIKGQPSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50005304
|
Local ready
Direct docking supported
|
|
E3L043260
BDB043260
|
Boc-Phe-DL-Leu-bAla(2-OH,3S-CH2cHex)-OMe
COC(=O)C(O)[C@H](CC1CCCCC1)NC(=O)C(CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
|
C31H49N3O7 575.747000 |
RQWPNAAQHNALCK-PPXHYYOASA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50005305; PubChem:CID44380165
|
Local ready
Direct docking supported
|