| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L046261
BDB046261
|
BDBM50129730
CCC(C)(C)c1cc(\C(C)=C/C=C/C(C)=C/C(=O)O)c(OC)c(C(C)(C)CC)c1
|
C26H38O3 398.587000 |
DTZUKXVGXVOCKJ-XKTFKWMDSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50129730; PubChem:CID11025742
|
Local ready
Direct docking supported
|
|
E3L046262
BDB046262
|
BDBM50129731
C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(C(C)C)cc(C(C)C)c1OCC(F)F
|
C23H30F2O3 392.486000 |
RGYLMMOLYCYTKC-BZIVGMQQSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50129731; PubChem:CID10249942
|
Local ready
Direct docking supported
|
|
E3L046263
BDB046263
|
BDBM50129733
C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(C(C)C)cc(C(C)C)c1OCC(F)(F)F
|
C23H29F3O3 410.476000 |
UTRWSQUYKCUPGE-BZIVGMQQSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50129733; PubChem:CID9801665
|
Local ready
Direct docking supported
|
|
E3L046264
BDB046264
|
BDBM50129952
O=c1cc(O)cc2oc(-c3ccc(O)c(-c4c(O)cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc45)c3)cc(O)c1-2
|
C30H18O10 538.464000 |
QYDURWHTEIUTEI-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50129952; PubChem:CID136029157
|
Local ready
Direct docking supported
|
|
E3L046265
BDB046265
|
Lupinalbin A
O=c1c2c(O)cc(O)cc2oc2oc3cc(O)ccc3c12
|
C15H8O6 284.223000 |
BBBAWACESCACAP-UHFFFAOYSA-N | P35869 | Aryl hydrocarbon receptor |
BindingDB, PubChem
BindingDB:BDBM50130177; PubChem:CID5324349
|
Local ready
Direct docking supported
|
|
E3L046266
BDB046266
|
BDBM50130541
COc1cccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3cccc(OC)c3)c3ccccc23)c1
|
C24H22N2O6S2 498.582000 |
GRIQSZFMJIFQQJ-UHFFFAOYSA-N | Q14145 | Kelch-like ECH-associated protein 1 |
BindingDB, PubChem
BindingDB:BDBM50130541; PubChem:CID122194678
|
Local ready
Direct docking supported
|
|
E3L046267
BDB046267
|
BDBM50130547
CCOC(=O)CN(c1ccc(N(CC(=O)OCC)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12)S(=O)(=O)c1ccc(OC)cc1
|
C32H34N2O10S2 670.762000 |
IKLBKEUFWRKWKQ-UHFFFAOYSA-N | Q14145 | Kelch-like ECH-associated protein 1 |
BindingDB, PubChem
BindingDB:BDBM50130547; PubChem:CID122194684
|
Local ready
Direct docking supported
|
|
E3L046268
BDB046268
|
BDBM50130549
COc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
|
C28H28N4O8S2 612.686000 |
ZUIXHSIMKQZYPV-UHFFFAOYSA-N | Q14145 | Kelch-like ECH-associated protein 1 |
BindingDB, PubChem
BindingDB:BDBM50130549; PubChem:CID91885637
|
Local ready
Direct docking supported
|
|
E3L046269
BDB046269
|
BDBM50130557
CCOC(=O)CN(c1ccc(NS(=O)(=O)c2ccc(OC)cc2)c2ccccc12)S(=O)(=O)c1ccc(OC)cc1
|
C28H28N2O8S2 584.672000 |
DDNHMWFOTGZHOR-UHFFFAOYSA-N | Q14145 | Kelch-like ECH-associated protein 1 |
BindingDB, PubChem
BindingDB:BDBM50130557; PubChem:CID122194810
|
Local ready
Direct docking supported
|
|
E3L046270
BDB046270
|
BDBM50130558
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)c1cc(N=C=S)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12)[C@@H](C)O)C(N)=O
|
C67H79N11O22S 1422.491000 |
OQIWZBQSWOIZFA-IEZRXWCASA-N | Q14145 | Kelch-like ECH-associated protein 1 |
BindingDB
BindingDB:BDBM50130558
|
Local ready
Direct docking supported
|
|
E3L046271
BDB046271
|
BDBM50130559
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cc2cccnc2)C(C)C)C(C)C)ccc1OC
|
C35H57N3O5 599.857000 |
ZWKQICRKKNWYIZ-ORYMTKCHSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50130559; PubChem:CID86291950
|
Local ready
Direct docking supported
|
|
E3L046272
BDB046272
|
BDBM50130560
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cc2ccncc2)C(C)C)C(C)C)ccc1OC
|
C35H57N3O5 599.857000 |
IRTYZJRROTYDHX-ORYMTKCHSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50130560; PubChem:CID86291951
|
Local ready
Direct docking supported
|
|
E3L046273
BDB046273
|
BDBM50130562
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cc2ccccc2)C(C)C)C(C)C)ccc1OC
|
C36H58N2O5 598.869000 |
XOYXNSGGUWKFJV-YDPTYEFTSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50130562; PubChem:CID86291952
|
Local ready
Direct docking supported
|
|
E3L046274
BDB046274
|
BDBM50130565
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cc2ccccc2F)C(C)C)C(C)C)ccc1OC
|
C36H57FN2O5 616.859000 |
GMYHJTFYMPMUHB-ATVIEFTBSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50130565; PubChem:CID122194990
|
Local ready
Direct docking supported
|
|
E3L046275
BDB046275
|
BDBM50130566
O=C(CN1CCC(N2CCCC2)CC1)Nc1cnc2c(c1)[nH]c(=O)c1ccccc12
|
C23H27N5O2 405.502000 |
CMQRPACWOBBRED-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50130566; PubChem:CID11812259
|
Local ready
Direct docking supported
|
|
E3L046276
BDB046276
|
BDBM50130567
O=c1[nH]c2ccc(N3CCN(CC4CC4)CC3)nc2c2ccccc12
|
C20H22N4O 334.423000 |
VRXNWWVVSARIFG-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50130567; PubChem:CID10472074
|
Local ready
Direct docking supported
|
|
E3L046277
BDB046277
|
2-piperazin-1-yl-5H-benzo[c][1,5]naphthyridin-6-one
O=c1[nH]c2ccc(N3CCNCC3)nc2c2ccccc12
|
C16H16N4O 280.331000 |
JZJBZCAAHYFICB-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50130568; PubChem:CID10970843
|
Local ready
Direct docking supported
|
|
E3L046278
BDB046278
|
BDBM50130569
O=C(CN1CCCCC1)Nc1ccc2[nH]c(=O)c3ccccc3c2n1
|
C19H20N4O2 336.395000 |
PJPHOHZVHAHBCW-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50130569; PubChem:CID11760507
|
Local ready
Direct docking supported
|
|
E3L046279
BDB046279
|
BDBM50130570
O=c1[nH]c2ccc(N3CCC(N4CCCC4)CC3)nc2c2ccccc12
|
C21H24N4O 348.450000 |
SNBCODNSVQTDDY-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50130570; PubChem:CID10971050
|
Local ready
Direct docking supported
|
|
E3L046280
BDB046280
|
2-Amino-5H-benzo[c][1,5]naphthyridin-6-one
Nc1ccc2[nH]c(=O)c3ccccc3c2n1
|
C12H9N3O 211.224000 |
QYAMTQRTWXCNGH-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50130571; PubChem:CID10867569
|
Local ready
Direct docking supported
|