| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L046201
BDB046201
|
7-Bromo-3,4-dihydroisoquinolin-1(2H)-one
O=C1NCCc2ccc(Br)cc21
|
C9H8BrNO 226.073000 |
DRDDOAWCDDBYHZ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50126165; PubChem:CID25067330
|
Local ready
Direct docking supported
|
|
E3L046202
BDB046202
|
7-Methyl-1,2,3,4-tetrahydroisoquinolin-1-one
Cc1ccc2c(c1)C(=O)NCC2
|
C10H11NO 161.204000 |
WVWNQPALSDVRTJ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50126166; PubChem:CID15507355
|
Local ready
Direct docking supported
|
|
E3L046203
BDB046203
|
7-(Trifluoromethyl)-3,4-dihydroisoquinolin-1(2H)-one
O=C1NCCc2ccc(C(F)(F)F)cc21
|
C10H8F3NO 215.174000 |
PWZSJDNHPNHZMD-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50126167; PubChem:CID66801593
|
Local ready
Direct docking supported
|
|
E3L046204
BDB046204
|
7-Methoxy-3,4-dihydroisoquinolin-1(2H)-one
COc1ccc2c(c1)C(=O)NCC2
|
C10H11NO2 177.203000 |
QBEYUVIGABSXEU-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50126168; PubChem:CID13521672
|
Local ready
Direct docking supported
|
|
E3L046205
BDB046205
|
Ragaglitazar
CCO[C@H](Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)C(=O)O
|
C25H25NO5 419.477000 |
WMUIIGVAWPWQAW-XMMPIXPASA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50126701; PubChem:CID128814
|
Local ready
Direct docking supported
|
|
E3L046206
BDB046206
|
BDBM50126829
CC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c3c(c(C(=O)C=Cc4ccccc4)c2O)OC(C)(C)C=C3)c1O
|
C30H28O8 516.546000 |
DEZFNHCVIZBHBI-UHFFFAOYSA-N | Q8TAF3 | WD repeat-containing protein 48 |
BindingDB, PubChem
BindingDB:BDBM50126829; PubChem:CID5103
|
Local ready
Direct docking supported
|
|
E3L046207
BDB046207
|
BDBM50127136
Cc1ccccc1Cn1nnc2c1C(=O)c1ccccc1C2=O
|
C18H13N3O2 303.321000 |
KEMMCAFUPKPXPJ-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50127136; PubChem:CID849733
|
Local ready
Direct docking supported
|
|
E3L046208
BDB046208
|
BDBM50127174
CN1CCN(C(=O)c2cccc(Cn3nnc4c3C(=O)c3ccccc3C4=O)c2)CC1
|
C23H21N5O3 415.453000 |
XHMWOYOVGULXFN-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50127174; PubChem:CID122193596
|
Local ready
Direct docking supported
|
|
E3L046209
BDB046209
|
BDBM50127215
Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(CCC(=O)O)cc1
|
C21H18F3NO3S 421.440000 |
MAJOKGVPWQXGOQ-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50127215; PubChem:CID9823501
|
Local ready
Direct docking supported
|
|
E3L046210
BDB046210
|
BDBM50127216
Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1COc1ccc(OCC(=O)O)cc1
|
C20H16F3NO5 407.344000 |
HNHWLGWZEJRCKM-UHFFFAOYSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50127216; PubChem:CID9844286
|
Local ready
Direct docking supported
|
|
E3L046211
BDB046211
|
BDBM50127217
Cc1cc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1/C=C/C(=O)O
|
C22H18F3NO3S 433.451000 |
MRQBQZNVLNJRQR-UXBLZVDNSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50127217; PubChem:CID9932563
|
Local ready
Direct docking supported
|
|
E3L046212
BDB046212
|
BDBM50127218
Cc1cc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1CCC(=O)O
|
C22H20F3NO3S 435.467000 |
RSLROHSQFVXOLQ-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50127218; PubChem:CID9845832
|
Local ready
Direct docking supported
|
|
E3L046213
BDB046213
|
BDBM50127219
Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(CC(=O)O)cc1
|
C20H16F3NO3S 407.413000 |
IYDNASQEPFLDOU-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50127219; PubChem:CID22727983
|
Local ready
Direct docking supported
|
|
E3L046214
BDB046214
|
BDBM50127220
Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1CSc1ccc(OCC(=O)O)cc1
|
C20H16F3NO4S 423.412000 |
JWWDUIBPFIEOPE-UHFFFAOYSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50127220; PubChem:CID9932058
|
Local ready
Direct docking supported
|
|
E3L046215
BDB046215
|
BDBM50127221
Cc1cc(SCc2oc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
|
C21H18F3NO4S 437.439000 |
ZTIYSYNCRVTRHM-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50127221; PubChem:CID9932790
|
Local ready
Direct docking supported
|
|
E3L046216
BDB046216
|
GW-0742
Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OCC(=O)O
|
C21H17F4NO3S2 471.497000 |
HWVNEWGKWRGSRK-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50127222; PubChem:CID9934458
|
Local ready
Direct docking supported
|
|
E3L046217
BDB046217
|
BDBM50127223
Cc1cc(OCc2oc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
|
C21H18F3NO5 421.371000 |
KYABLFQOPKKJCJ-UHFFFAOYSA-N | Q07869 | Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50127223; PubChem:CID9953945
|
Local ready
Direct docking supported
|
|
E3L046218
BDB046218
|
BDBM50127224
Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1COc1ccc(CCC(=O)O)cc1
|
C21H18F3NO4 405.372000 |
CYZPDBCUTFGAPE-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50127224; PubChem:CID22728012
|
Local ready
Direct docking supported
|
|
E3L046219
BDB046219
|
BDBM50127375
CO[C@@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@@H](O)/C=C(\C)C(=O)O)C(C)C
|
C40H68O12 740.972000 |
GWMVRWABGZUAHZ-YSOIJUGWSA-N | Q15257 | Serine/threonine-protein phosphatase 2A activator |
BindingDB
BindingDB:BDBM50127375
|
Local ready
Direct docking supported
|
|
E3L046220
BDB046220
|
BDBM50127376
CO[C@@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@@](C)(O)C(=O)O)C(C)C
|
C38H66O12 714.934000 |
BSLJWMWJGPZFGR-GOLJPMETSA-N | Q15257 | Serine/threonine-protein phosphatase 2A activator |
BindingDB
BindingDB:BDBM50127376
|
Local ready
Direct docking supported
|