| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L004001
BDB004001
|
2-Methyl-3-(piperidin-1-yl)propanoic acid
CC(CN1CCCCC1)C(=O)O
|
C9H17NO2 171.240000 |
FNXJEHJSDJHSFC-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM89498; PubChem:CID4739598
|
Local ready
Direct docking supported
|
|
E3L004002
BDB004002
|
3-(1H-1,3-benzodiazol-1-yl)-2-methylpropanoic acid
CC(Cn1cnc2ccccc21)C(=O)O
|
C11H12N2O2 204.229000 |
NIIJKDXDTQPYOQ-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM89499; PubChem:CID2911125
|
Local ready
Direct docking supported
|
|
E3L004003
BDB004003
|
2-Methyl-3-(1-phenylethylamino)propanoic acid
CC(CNC(C)c1ccccc1)C(=O)O
|
C12H17NO2 207.273000 |
RLDYLNBTVOECPS-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM89500; PubChem:CID2826778
|
Local ready
Direct docking supported
|
|
E3L004004
BDB004004
|
BDBM89501
Cc1nn(CC(C)C(=O)O)c(C)c1C
|
C10H16N2O2 196.250000 |
FSZIWKPHMFVUFJ-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM89501; PubChem:CID3162903
|
Local ready
Direct docking supported
|
|
E3L004005
BDB004005
|
2-Methyl-3-(2-methyl-benzoimidazol-1-yl)-propionic acid
Cc1nc2ccccc2n1CC(C)C(=O)O
|
C12H14N2O2 218.256000 |
NCUQGGHIAQQHRV-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM89502; PubChem:CID6484149
|
Local ready
Direct docking supported
|
|
E3L004006
BDB004006
|
3-(1H-1,2,3-benzotriazol-1-yl)-2-methylpropanoic acid
CC(Cn1nnc2ccccc21)C(=O)O
|
C10H11N3O2 205.217000 |
DQDZZJOQSXHOES-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM89504; PubChem:CID2913712
|
Local ready
Direct docking supported
|
|
E3L004007
BDB004007
|
1-(1H-pyrazol-1-ylmethyl)cyclopropanecarboxylic acid
O=C(O)C1(Cn2cccn2)CC1
|
C8H10N2O2 166.180000 |
PAWQPEDNWKHQNR-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM89505; PubChem:CID37134560
|
Local ready
Direct docking supported
|
|
E3L004008
BDB004008
|
BDBM89506
COc1ccccc1C1=NOC(C(=O)O)C1
|
C11H11NO4 221.212000 |
DZQPCQZVKAAAJK-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM89506; PubChem:CID2978658
|
Local ready
Direct docking supported
|
|
E3L004009
BDB004009
|
2-Methyl-3-pyrrolidin-1-ylpropanoic acid
CC(CN1CCCC1)C(=O)O
|
C8H15NO2 157.213000 |
SJQNPHPIINSWQH-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM89507; PubChem:CID43538707
|
Local ready
Direct docking supported
|
|
E3L004010
BDB004010
|
2-Methyl-3-morpholin-4-ylpropanoic acid
CC(CN1CCOCC1)C(=O)O
|
C8H15NO3 173.212000 |
OGBNXJIZUXXODH-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM89508; PubChem:CID652896
|
Local ready
Direct docking supported
|
|
E3L004011
BDB004011
|
2-(4-Fluorophenyl)-4h-chromen-4-one
O=c1cc(-c2ccc(F)cc2)oc2ccccc12
|
C15H9FO2 240.233000 |
ZHXIMGYEMBZGOI-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM89825; PubChem:CID261391
|
Local ready
Direct docking supported
|
|
E3L004012
BDB004012
|
Amorfrutin A
COc1cc(CCc2ccccc2)c(C(=O)O)c(O)c1CC=C(C)C
|
C21H24O4 340.419000 |
CTNFTPUIYFUXBE-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM91427; PubChem:CID17950432
|
Local ready
Direct docking supported
|
|
E3L004013
BDB004013
|
Sto-609
O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21
|
C19H10N2O3 314.300000 |
MYKOWOGZBMOVBJ-UHFFFAOYSA-N | Q92630 | Dual specificity tyrosine-phosphorylation-regulated kinase 2 |
BindingDB, PubChem
BindingDB:BDBM92455; PubChem:CID3467590
|
Local ready
Direct docking supported
|
|
E3L004014
BDB004014
|
Di-N-desethylamiodarone
CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN)c(I)c1
|
C21H21I2NO3 589.211000 |
ZOCLVGHDXBVATF-UHFFFAOYSA-N | P29375 | Lysine-specific demethylase 5A |
BindingDB, PubChem
BindingDB:BDBM92786; PubChem:CID125134
|
Local ready
Direct docking supported
|
|
E3L004015
BDB004015
|
BDBM92787
CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[N+](C)(C)C)c(I)c1
|
C24H28I2NO3+ 632.300000 |
CPUKLBDTNMMBMC-UHFFFAOYSA-N | O75151, P29375, Q6ZMT4 | Lysine-specific demethylase 5A, Lysine-specific demethylase 7A, Lysine-specific demethylase PHF2 |
BindingDB, PubChem
BindingDB:BDBM92787; PubChem:CID70702120
|
Local ready
Direct docking supported
|
|
E3L004016
BDB004016
|
BDBM92788
CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCC[N+](C)(C)C)c(I)c1
|
C25H30I2NO3+ 646.327000 |
SOFIRHJYYHVQEA-UHFFFAOYSA-N | O75151, P29375, Q6ZMT4, Q9H160 | Inhibitor of growth protein 2, Lysine-specific demethylase PHF2, Lysine-specific demethylase 5A, Lysine-specific demethylase 7A |
BindingDB, PubChem
BindingDB:BDBM92788; PubChem:CID70702122
|
Local ready
Direct docking supported
|
|
E3L004017
BDB004017
|
Bisanilinopyrimidine, 3a
NOc1ccccc1Nc1nccc(Nc2ccccc2C(=O)O)n1
|
C17H15N5O3 337.339000 |
CNPGGULOTCOTCG-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM92790; PubChem:CID70702123
|
Local ready
Direct docking supported
|
|
E3L004018
BDB004018
|
Bisanilinopyrimidine, 3d
O=C(O)c1ccccc1Nc1ccnc(Nc2ccccc2C(=O)O)n1
|
C18H14N4O4 350.334000 |
JRXBMCCODQDYEB-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM92791; PubChem:CID1398004
|
Local ready
Direct docking supported
|
|
E3L004019
BDB004019
|
Bisanilinopyrimidine, 3e
COC(=O)c1ccc(Nc2nccc(Nc3ccccc3C(=O)OC)n2)cc1
|
C20H18N4O4 378.388000 |
BOXJYFLYJAOIIZ-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM92792; PubChem:CID70702124
|
Local ready
Direct docking supported
|
|
E3L004020
BDB004020
|
BDBM92793
NC(=O)c1ccc(Nc2nccc(Nc3ccccc3C(N)=O)n2)cc1
|
C18H16N6O2 348.366000 |
DYZNHQCKJOEZRJ-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM92793; PubChem:CID60138156
|
Local ready
Direct docking supported
|