| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L063061
BDB063061
|
BDBM50610163
Cc1cc(OC(F)F)ccc1NC(=O)c1cc(C(=O)NCc2ccc(F)cc2)c(F)cc1Cl
|
C23H17ClF4N2O3 480.845000 |
NFAGOVIQVGGRKR-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50610163; PubChem:CID166175739
|
Local ready
Direct docking supported
|
|
E3L063062
BDB063062
|
BDBM50610164
Cc1cc(OCCO)ccc1NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)c(F)cc1Cl
|
C24H20ClF3N2O4 492.881000 |
HUNUCPCKHPNBNK-UHFFFAOYSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50610164; PubChem:CID171345799
|
Local ready
Direct docking supported
|
|
E3L063063
BDB063063
|
BDBM50610165
Cc1cc(-c2nnco2)ccc1NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)c(F)cc1Cl
|
C24H16ClF3N4O3 500.864000 |
JRDCEWJVJNXQDF-UHFFFAOYSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50610165; PubChem:CID171345229
|
Local ready
Direct docking supported
|
|
E3L063064
BDB063064
|
BDBM50610166
Cc1cc(C2COC2)cnc1NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)c(F)cc1Cl
|
C24H19ClF3N3O3 489.881000 |
BUUONEGZVMEGFZ-UHFFFAOYSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50610166; PubChem:CID171355371
|
Local ready
Direct docking supported
|
|
E3L063065
BDB063065
|
BDBM50610167
Cc1cc(N2CCOCC2)cnc1NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)c(F)cc1Cl
|
C25H22ClF3N4O3 518.923000 |
GBAXCPGBQNNUHB-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50610167; PubChem:CID166175737
|
Local ready
Direct docking supported
|
|
E3L063066
BDB063066
|
BDBM50610452
Cc1cc(S(=O)(=O)Nc2ccc(/C=C3\SC(=O)N(CC4(C)CCCCC4)C3=O)cc2)ccc1[N+](=O)[O-]
|
C25H27N3O6S2 529.640000 |
KGKAJXOAEOIUMG-JCMHNJIXSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50610452; PubChem:CID58223602
|
Local ready
Direct docking supported
|
|
E3L063067
BDB063067
|
BDBM50610573
COc1cc(CCc2ccccc2)c(C(=O)O)c(O)c1C/C=C(\C)CC=C(C)C
|
C25H30O4 394.511000 |
WNQYHTVUADEJHB-LDADJPATSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50610573; PubChem:CID171342616
|
Local ready
Direct docking supported
|
|
E3L063068
BDB063068
|
20(R)-Protopanaxatriol
CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C
|
C30H52O4 476.742000 |
SHCBCKBYTHZQGZ-DLHMIPLTSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50610574; PubChem:CID9847853
|
Local ready
Direct docking supported
|
|
E3L063069
BDB063069
|
BDBM50610870
CC(C)Nc1cc(-n2ccc3cc(C#N)cnc32)ccc1C(=O)N[C@H]1CC[C@H](C(=O)NCCOCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
|
C44H47N9O9 845.914000 |
UXAPQGBETYKLBT-BKPPXGSPSA-N | Q96SW2 | Protein cereblon |
BindingDB
BindingDB:BDBM50610870
|
Local ready
Direct docking supported
|
|
E3L063070
BDB063070
|
Parp1-IN-6
O=c1[nH]c(/C=C/c2cccc(F)c2)nc2ccccc12
|
C16H11FN2O 266.275000 |
ZFGIVIZXCYOWBK-CMDGGOBGSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50610940; PubChem:CID135847234
|
Local ready
Direct docking supported
|
|
E3L063071
BDB063071
|
BDBM50610941
CN(C)C(=O)Cc1ccc2[nH]c(=O)c3ccccc3c2c1
|
C17H16N2O2 280.327000 |
SAMPCPXASLJTOX-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50610941; PubChem:CID53230029
|
Local ready
Direct docking supported
|
|
E3L063072
BDB063072
|
BDBM50611321
N#CC1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2C1c1cccs1
|
C12H8N4O3S 288.288000 |
KWFTYDGRPMABTO-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50611321; PubChem:CID5224729
|
Local ready
Direct docking supported
|
|
E3L063073
BDB063073
|
BDBM50611322
Nc1nc(S)nc2c1Oc1[nH]c(=O)[nH]c(=O)c1C2c1cccs1
|
C13H9N5O3S2 347.381000 |
XXORNWMWZGDNCE-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50611322; PubChem:CID171353544
|
Local ready
Direct docking supported
|
|
E3L063074
BDB063074
|
BDBM50611323
Nc1nn(-c2cc([N+](=O)[O-])ccc2[N+](=O)[O-])c2c1Oc1[nH]c(=O)[nH]c(=O)c1C2c1cccs1
|
C18H11N7O7S 469.395000 |
MMIMAXKGHVXZFG-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50611323; PubChem:CID171344942
|
Local ready
Direct docking supported
|
|
E3L063075
BDB063075
|
BDBM50611324
Nc1ncnc2c1Oc1[nH]c(=O)[nH]c(=O)c1C2c1cccs1
|
C13H9N5O3S 315.314000 |
OATTZEZLYGKBCC-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50611324; PubChem:CID171358700
|
Local ready
Direct docking supported
|
|
E3L063076
BDB063076
|
BDBM50611325
O=c1[nH]c2c(c(=O)[nH]1)C(c1cccs1)c1[nH]c(=S)[nH]c(=S)c1O2
|
C13H8N4O3S3 364.433000 |
NIQBRYBZDBPWLC-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50611325; PubChem:CID171355931
|
Local ready
Direct docking supported
|
|
E3L063077
BDB063077
|
BDBM50611326
CONC1=C(C#N)Oc2[nH]c(=O)[nH]c(=O)c2C1c1cccs1
|
C13H10N4O4S 318.314000 |
ZANUPJHEYNEHIU-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50611326; PubChem:CID171354311
|
Local ready
Direct docking supported
|
|
E3L063078
BDB063078
|
BDBM50611327
O=c1[nH]c2c(c(=O)[nH]1)C(c1cccs1)c1[nH]c(=S)n(-c3ccccc3)c(=O)c1O2
|
C19H12N4O4S2 424.463000 |
MGJLWOCWCAWSTA-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50611327; PubChem:CID171356257
|
Local ready
Direct docking supported
|
|
E3L063079
BDB063079
|
BDBM50611328
Cc1nc(O)c2c(n1)Oc1[nH]c(=O)[nH]c(=O)c1C2c1cccs1
|
C14H10N4O4S 330.325000 |
XVEPUWRPSOFXND-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50611328; PubChem:CID171351317
|
Local ready
Direct docking supported
|
|
E3L063080
BDB063080
|
BDBM50611329
Nc1cc(-c2ccc([N+](=O)[O-])cc2)nc2c1C(c1cccs1)c1c([nH]c(=O)[nH]c1=O)O2
|
C20H13N5O5S 435.421000 |
BMULIHKKHQHUGJ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50611329; PubChem:CID171356346
|
Local ready
Direct docking supported
|