| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L053901
BDB053901
|
BDBM50359193
COCCCc1cc(CCCNS(C)(=O)=O)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c1
|
C31H40ClF2N3O5S 640.193000 |
XYRCXXGEWXZMCD-NEEKEDPPSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50359193
|
Local ready
Direct docking supported
|
|
E3L053902
BDB053902
|
BDBM50359194
COCCCc1cc(CCCN2CCS(=O)(=O)CC2)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c1
|
C34H44ClF2N3O5S 680.258000 |
UYULRDAPYWFIRZ-SJHOIFEDSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50359194
|
Local ready
Direct docking supported
|
|
E3L053903
BDB053903
|
BDBM50359195
COCCCc1cc(CCC(=O)N2CCOCC2)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c1
|
C34H42ClF2N3O5 646.175000 |
HVSAPLYLNVBLPG-MYVCOICNSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50359195
|
Local ready
Direct docking supported
|
|
E3L053904
BDB053904
|
BDBM50359359
CN(C)CCN1CCN(C(=O)c2cc(C(C)(C)C)sc2NC(=O)Nc2cccc(Cl)c2Cl)CCC1=O
|
C25H33Cl2N5O3S 554.544000 |
SIUIQMQVKUUQQF-UHFFFAOYSA-N | O14965, P51617 | Interleukin-1 receptor-associated kinase 1, Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50359359; PubChem:CID53384644
|
Local ready
Direct docking supported
|
|
E3L053905
BDB053905
|
BDBM50359554
Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OC(F)C(=O)O
|
C21H17F4NO3S2 471.497000 |
AHNGEGAQWSRCBH-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50359554; PubChem:CID54764927
|
Local ready
Direct docking supported
|
|
E3L053906
BDB053906
|
BDBM50359555
CCc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OC(F)C(=O)O
|
C22H19F4NO3S2 485.524000 |
MWUIJLQFJILUBA-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50359555; PubChem:CID57394147
|
Local ready
Direct docking supported
|
|
E3L053907
BDB053907
|
BDBM50359556
Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CSc1ccc(OC(F)C(=O)O)c(C(C)C)c1
|
C23H21F4NO3S2 499.551000 |
WRZALALVRQNRMV-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50359556; PubChem:CID57397718
|
Local ready
Direct docking supported
|
|
E3L053908
BDB053908
|
BDBM50359557
CC/C=C\C/C=C\C/C=C\C/C=C\CC/C=C/C=C/C(=O)O
|
C20H28O2 300.442000 |
ATSYWCBYQOTHJC-CKWOIFSBSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50359557; PubChem:CID16742591
|
Local ready
Direct docking supported
|
|
E3L053909
BDB053909
|
BDBM50360399
COc1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1OC
|
C18H15N3O2 305.337000 |
SIPOTHFKLAFEAC-UKTHLTGXSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM50360399; PubChem:CID5289928
|
Local ready
Direct docking supported
|
|
E3L053910
BDB053910
|
MG149
CCCCCCCc1ccc(CCc2cccc(O)c2C(=O)O)cc1
|
C22H28O3 340.463000 |
WBHQYBZRTAEHRR-UHFFFAOYSA-N | Q09472 | Histone acetyltransferase p300 |
BindingDB, PubChem
BindingDB:BDBM50360449; PubChem:CID49864204
|
Local ready
Direct docking supported
|
|
E3L053911
BDB053911
|
BDBM50360453
Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CN2CCCC2)c(F)c1
|
C31H27ClF2N4O 545.033000 |
MCIKCKGVVBUURA-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50360453; PubChem:CID56835161
|
Local ready
Direct docking supported
|
|
E3L053912
BDB053912
|
BDBM50360610
C[C@@H]1CCC(N2CC[C@]3(CN(C(=O)c4cc5ccc(F)cc5[nH]4)c4ccccc43)C2)CN1
|
C26H29FN4O 432.543000 |
MYPHZBOANNRFAS-JTPVZTEWSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50360610; PubChem:CID57395117
|
Local ready
Direct docking supported
|
|
E3L053913
BDB053913
|
BDBM50360723
O=C([C@@H]1CNC[C@]12CCCc1nc(Cl)ccc12)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1
|
C30H38ClN3O 492.107000 |
BVBQXGDSJPQNKF-PCUPTAKISA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50360723; PubChem:CID56834949
|
Local ready
Direct docking supported
|
|
E3L053914
BDB053914
|
BDBM50360733
Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N(C)C1CCCN(c2cccc(C(=O)O)c2)C1
|
C24H24ClN3O3S 469.994000 |
KHDXEJNMPPSORP-UHFFFAOYSA-N | Q07869 | Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50360733; PubChem:CID57397870
|
Local ready
Direct docking supported
|
|
E3L053915
BDB053915
|
BDBM50360734
Cc1nc(-c2ccc(Cl)cc2)sc1CNC1CCCN(c2cccc(C(=O)O)c2)C1
|
C23H24ClN3O2S 441.984000 |
OALFXKQGIJFXHQ-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50360734; PubChem:CID57401284
|
Local ready
Direct docking supported
|
|
E3L053916
BDB053916
|
BDBM50360735
Cc1nc(-c2ccc(Cl)cc2)sc1COC1CCCN(c2cccc(C(=O)O)c2)C1
|
C23H23ClN2O3S 442.968000 |
POVWNJCKOJFNDM-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50360735; PubChem:CID11539510
|
Local ready
Direct docking supported
|
|
E3L053917
BDB053917
|
BDBM50360736
Cc1nc(-c2ccc(Cl)cc2)sc1/C=C/C1CCCN(c2cccc(C(=O)O)c2)C1
|
C24H23ClN2O2S 438.980000 |
HMXSROGXEBOZQQ-KPKJPENVSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50360736; PubChem:CID57392587
|
Local ready
Direct docking supported
|
|
E3L053918
BDB053918
|
BDBM50360737
Cc1nc(-c2ccc(Cl)cc2)sc1CCC1CCCN(c2cccc(C(=O)O)c2)C1
|
C24H25ClN2O2S 440.996000 |
OFOQPLMAAIZWAR-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50360737; PubChem:CID57394350
|
Local ready
Direct docking supported
|
|
E3L053919
BDB053919
|
BDBM50360738
Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NC1CCCN(c2ccccc2C(=O)O)C1
|
C23H22ClN3O3S 455.967000 |
USTJEDXZRMOSLG-UHFFFAOYSA-N | Q07869 | Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50360738; PubChem:CID57399560
|
Local ready
Direct docking supported
|
|
E3L053920
BDB053920
|
BDBM50360739
Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NC1CCCN(c2ccc(C(=O)O)cc2)C1
|
C23H22ClN3O3S 455.967000 |
BGLKZWJZFRTBQC-UHFFFAOYSA-N | Q07869 | Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50360739; PubChem:CID57390810
|
Local ready
Direct docking supported
|