| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L063161
BDB063161
|
BDBM50613346
Cc1cc(CNc2cc(F)cc(C(=O)O)c2)ccc1-c1ccc(C(F)(F)F)cc1
|
C22H17F4NO2 403.375000 |
SMRIAXWJDJOGQF-UHFFFAOYSA-N | Q07869 | Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50613346; PubChem:CID171353863
|
Local ready
Direct docking supported
|
|
E3L063162
BDB063162
|
BDBM50613347
O=C(O)c1cc(F)cc(NCc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)c1
|
C21H15F4NO3 405.347000 |
APEPUESSWGOBML-UHFFFAOYSA-N | Q07869 | Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50613347; PubChem:CID171346836
|
Local ready
Direct docking supported
|
|
E3L063163
BDB063163
|
BDBM50613348
O=C(O)c1cc(F)cc(NCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c1
|
C21H15F4NO2 389.348000 |
SXWBXNABIUBURE-UHFFFAOYSA-N | Q07869 | Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50613348; PubChem:CID171351263
|
Local ready
Direct docking supported
|
|
E3L063164
BDB063164
|
BDBM50613349
O=C(O)c1cc(F)cc(NCc2ccc(-c3ccc(F)cc3)cc2)c1
|
C20H15F2NO2 339.341000 |
CGQYDTBINCPYNL-UHFFFAOYSA-N | Q07869 | Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50613349; PubChem:CID171346433
|
Local ready
Direct docking supported
|
|
E3L063165
BDB063165
|
BDBM50613366
COc1ccc(NC(=O)c2cc3ccccc3n(C)c2=O)cc1
|
C18H16N2O3 308.337000 |
VOVITHMCNDEBJU-UHFFFAOYSA-N | P35869 | Aryl hydrocarbon receptor |
BindingDB, PubChem
BindingDB:BDBM50613366; PubChem:CID168757241
|
Local ready
Direct docking supported
|
|
E3L063166
BDB063166
|
BDBM50613367
O=C(Nc1ccc(F)cc1)c1cc2cccc3c2n(c1=O)CC3
|
C18H13FN2O2 308.312000 |
NQJRDSPPDLFGOL-UHFFFAOYSA-N | P35869 | Aryl hydrocarbon receptor |
BindingDB, PubChem
BindingDB:BDBM50613367; PubChem:CID168757235
|
Local ready
Direct docking supported
|
|
E3L063167
BDB063167
|
BDBM50613368
Cn1c(=O)c(C(=O)Nc2ccc(F)cn2)cc2ccccc21
|
C16H12FN3O2 297.289000 |
USMHHRBHRVVHFH-UHFFFAOYSA-N | P35869 | Aryl hydrocarbon receptor |
BindingDB, PubChem
BindingDB:BDBM50613368; PubChem:CID168757206
|
Local ready
Direct docking supported
|
|
E3L063168
BDB063168
|
BDBM50613369
Cn1c(=O)c(C(=O)Nc2ccc(F)cc2)cc2cccnc21
|
C16H12FN3O2 297.289000 |
YLUUQBLCXRNNCF-UHFFFAOYSA-N | P35869 | Aryl hydrocarbon receptor |
BindingDB, PubChem
BindingDB:BDBM50613369; PubChem:CID7619490
|
Local ready
Direct docking supported
|
|
E3L063169
BDB063169
|
BDBM50613370
Cc1ccc(NC(=O)c2cc3ccccc3n(C)c2=O)cc1
|
C18H16N2O2 292.338000 |
VVTXVOYXCYIENF-UHFFFAOYSA-N | P35869 | Aryl hydrocarbon receptor |
BindingDB, PubChem
BindingDB:BDBM50613370; PubChem:CID806407
|
Local ready
Direct docking supported
|
|
E3L063170
BDB063170
|
BDBM50613371
Cn1c(=O)c(C(=O)Nc2ccc(F)cc2)cc2ccccc21
|
C17H13FN2O2 296.301000 |
ZWEIKRQKZQBEQP-UHFFFAOYSA-N | P35869 | Aryl hydrocarbon receptor |
BindingDB, PubChem
BindingDB:BDBM50613371; PubChem:CID118001797
|
Local ready
Direct docking supported
|
|
E3L063171
BDB063171
|
Jak-IN-29
NC(=O)c1cnc(Nc2cccc(O)n2)cc1Nc1ccccc1Cl
|
C17H14ClN5O2 355.785000 |
PYJOHIHCMNCVLZ-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50613372; PubChem:CID168510302
|
Local ready
Direct docking supported
|
|
E3L063172
BDB063172
|
BDBM50613394
O=C(Nc1cnccc1-c1ccc(Cl)cc1)c1ccnc(NC(=O)C2CC2)c1
|
C21H17ClN4O2 392.846000 |
OYNBEDDKSIPEQC-UHFFFAOYSA-N | P51617 | Interleukin-1 receptor-associated kinase 1 |
BindingDB, PubChem
BindingDB:BDBM50613394; PubChem:CID118070956
|
Local ready
Direct docking supported
|
|
E3L063173
BDB063173
|
Iniparib
NC(=O)c1ccc(I)c([N+](=O)[O-])c1
|
C7H5IN2O3 292.032000 |
MDOJTZQKHMAPBK-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50613637; PubChem:CID9796068
|
Local ready
Direct docking supported
|
|
E3L063174
BDB063174
|
Cep-9722
COc1cccc2[nH]c3c4c(c5c(c3c12)C(=O)N(CN1CCN(C)CC1)C5=O)CCC4
|
C24H26N4O3 418.497000 |
CTLOSZHDGZLOQE-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50613638; PubChem:CID24780387
|
Local ready
Direct docking supported
|
|
E3L063175
BDB063175
|
INO-1001 free base
O=S(=O)(NCCCN1CCOCC1)c1ccc2c(c1)Cc1c-2nc(O)c2ccccc12
|
C23H25N3O4S 439.537000 |
LTZVLHHIAUKGBP-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50613639; PubChem:CID9889396
|
Local ready
Direct docking supported
|
|
E3L063176
BDB063176
|
BDBM50614188
CC(C)=CCOc1cc(OCc2ccccc2)c2c(=O)cc(-c3ccccc3)oc2c1
|
C27H24O4 412.485000 |
LORCUIOLOBKURE-UHFFFAOYSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50614188; PubChem:CID169002905
|
Local ready
Direct docking supported
|
|
E3L063177
BDB063177
|
5,7-Bis(3-methylbut-2-enoxy)-2-phenylchromen-4-one
CC(C)=CCOc1cc(OCC=C(C)C)c2c(=O)cc(-c3ccccc3)oc2c1
|
C25H26O4 390.479000 |
KQSSTJGSSRCFGH-UHFFFAOYSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50614189; PubChem:CID169002906
|
Local ready
Direct docking supported
|
|
E3L063178
BDB063178
|
BDBM50614469
CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(C)C
|
C36H60N4O5 628.899000 |
IBLLBXKYLXOGGR-ZTTXAYQISA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50614469; PubChem:CID15725574
|
Local ready
Direct docking supported
|
|
E3L063179
BDB063179
|
BDBM50614632
CC(C)(C)c1ccc(-n2cnc3c(NC(=O)Cc4ccc(C(=O)O)cc4)cccc32)cc1
|
C26H25N3O3 427.504000 |
VEHCUCLQBZOABJ-UHFFFAOYSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50614632; PubChem:CID171358562
|
Local ready
Direct docking supported
|
|
E3L063180
BDB063180
|
BDBM50614639
COc1ccc(F)c(N2CCC(Oc3ccc(N4CCC[C@H]4CC(=O)O)cc3)CC2)c1
|
C24H29FN2O4 428.504000 |
OPHAPZIKCGUXLJ-SFHVURJKSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50614639; PubChem:CID90175499
|
Local ready
Direct docking supported
|