| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L045121
BDB045121
|
BDBM50060702
COc1cc2c(c(OC)c1)C1CCC(=O)N1CC2
|
C14H17NO3 247.294000 |
KHTWOVBNKKCXDV-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50060702; PubChem:CID46918661
|
Local ready
Direct docking supported
|
|
E3L045122
BDB045122
|
Methyl-phe-pro-amino-cyclohexylglycine
CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1
|
C22H34N4O2 386.540000 |
MDSVGJAUFNXYRR-TUNPWDSISA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50060743; PubChem:CID448763
|
Local ready
Direct docking supported
|
|
E3L045123
BDB045123
|
BDBM50060762
COc1cc2c(cc1OC)C1(O)c3ccccc3C(=O)N1CC2
|
C18H17NO4 311.337000 |
USBUYMLEUONOGV-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50060762; PubChem:CID10935844
|
Local ready
Direct docking supported
|
|
E3L045124
BDB045124
|
Naphthazarin
O=C1C=CC(=O)c2c(O)ccc(O)c21
|
C10H6O4 190.154000 |
RQNVIKXOOKXAJQ-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50060898; PubChem:CID10141
|
Local ready
Direct docking supported
|
|
E3L045125
BDB045125
|
Gardenin B
COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc1
|
C19H18O7 358.346000 |
LXEVSYZNYDZSOB-UHFFFAOYSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50060925; PubChem:CID96539
|
Local ready
Direct docking supported
|
|
E3L045126
BDB045126
|
Microcystin-lr
C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
|
C49H74N10O12 995.189000 |
ZYZCGGRZINLQBL-GWRQVWKTSA-N | P63151 | Serine/threonine-protein phosphatase 2A 55 kDa regulatory subunit B alpha isoform |
BindingDB, PubChem
BindingDB:BDBM50061067; PubChem:CID445434
|
Local ready
Direct docking supported
|
|
E3L045127
BDB045127
|
Cannabinol
CCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
|
C21H26O2 310.437000 |
VBGLYOIFKLUMQG-UHFFFAOYSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50061117; PubChem:CID2543
|
Local ready
Direct docking supported
|
|
E3L045128
BDB045128
|
BDBM50062357
COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
|
C26H34ClN6O2P 529.025000 |
OVDSPTSBIQCAIN-UHFFFAOYSA-N | Q9HC35 | ALK tyrosine kinase receptor |
BindingDB, PubChem
BindingDB:BDBM50062357; PubChem:CID57390074
|
Local ready
Direct docking supported
|
|
E3L045129
BDB045129
|
BDBM50062509
O=C(O)C(Cc1ccccc1)Oc1ccc(/C=N/O)cc1
|
C16H15NO4 285.299000 |
NIDDHYAQKFHAMY-GZTJUZNOSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50062509; PubChem:CID118726796
|
Local ready
Direct docking supported
|
|
E3L045130
BDB045130
|
BDBM50062511
CCCO/N=C(/c1ccccc1)c1ccc(OC(Cc2ccccc2)C(=O)O)cc1
|
C25H25NO4 403.478000 |
FCICCMFKBFJZJT-LCUIJRPUSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50062511; PubChem:CID118726815
|
Local ready
Direct docking supported
|
|
E3L045131
BDB045131
|
BDBM50062512
CCCO/N=C(\c1ccccc1)c1ccc(OC(Cc2ccccc2)C(=O)O)cc1
|
C25H25NO4 403.478000 |
FCICCMFKBFJZJT-SHHOIMCASA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50062512; PubChem:CID118726814
|
Local ready
Direct docking supported
|
|
E3L045132
BDB045132
|
BDBM50062513
O=C(O)C(Cc1ccccc1)Oc1ccc(/C(=N/O)c2ccccc2)cc1
|
C22H19NO4 361.397000 |
IWTLNJQKTZXKAR-XTQSDGFTSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50062513; PubChem:CID118726813
|
Local ready
Direct docking supported
|
|
E3L045133
BDB045133
|
BDBM50062514
C/C(=N\O)c1ccc(OC(Cc2ccccc2)C(=O)O)cc1
|
C17H17NO4 299.326000 |
KQBVZLWBSYBRAZ-LDADJPATSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50062514; PubChem:CID118726812
|
Local ready
Direct docking supported
|
|
E3L045134
BDB045134
|
BDBM50062515
O=C(O)C(Cc1ccccc1)Oc1ccc(/C=N/OCCCc2ccccc2)cc1
|
C25H25NO4 403.478000 |
HYPIGIJOJJXESE-LGUFXXKBSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50062515; PubChem:CID118726811
|
Local ready
Direct docking supported
|
|
E3L045135
BDB045135
|
BDBM50062516
O=C(O)C(Cc1ccccc1)Oc1ccc(/C=N/OCCc2ccccc2)cc1
|
C24H23NO4 389.451000 |
RBCKKTFWDBMGHB-XIEYBQDHSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50062516; PubChem:CID118726810
|
Local ready
Direct docking supported
|
|
E3L045136
BDB045136
|
BDBM50062517
O=C(O)C(Cc1ccccc1)Oc1ccc(/C=N/OCc2ccccc2)cc1
|
C23H21NO4 375.424000 |
FHVKUUAXZYQIOZ-LFVJCYFKSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50062517; PubChem:CID118726808
|
Local ready
Direct docking supported
|
|
E3L045137
BDB045137
|
BDBM50062519
CC(C)CO/N=C/c1ccc(OC(Cc2ccccc2)C(=O)O)cc1
|
C20H23NO4 341.407000 |
SVZNCSIOHOCJJU-FYJGNVAPSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50062519; PubChem:CID118726807
|
Local ready
Direct docking supported
|
|
E3L045138
BDB045138
|
BDBM50062521
CC(C)O/N=C/c1ccc(OC(Cc2ccccc2)C(=O)O)cc1
|
C19H21NO4 327.380000 |
ADAZXPRRWZQCEL-DEDYPNTBSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50062521; PubChem:CID118726805
|
Local ready
Direct docking supported
|
|
E3L045139
BDB045139
|
BDBM50062523
CCCCO/N=C/c1ccc(OC(Cc2ccccc2)C(=O)O)cc1
|
C20H23NO4 341.407000 |
WXQNSDJOUMAZCA-RCCKNPSSSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50062523; PubChem:CID118726802
|
Local ready
Direct docking supported
|
|
E3L045140
BDB045140
|
BDBM50062524
CCCO/N=C/c1ccc(O[C@@H](Cc2ccccc2)C(=O)O)cc1
|
C19H21NO4 327.380000 |
IWSCXGUAATYWAZ-OFBHVFLISA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50062524; PubChem:CID118726801
|
Local ready
Direct docking supported
|