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Compile Data Set for Download or QSAR

Found 23 hits of ic50 data for polymerid = 49000526,50000150   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
4-aminobutyrate aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50177407
PNG
(1-(4-hydroxyphenyl)prop-2-en-1-one | 4-acryloylphe...)
Show SMILES Oc1ccc(cc1)C(=O)C=C
Show InChI InChI=1S/C9H8O2/c1-2-9(11)7-3-5-8(10)6-4-7/h2-6,10H,1H2
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PubMed
n/an/a 5.48E+3n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibitory activity against GABAT


Bioorg Med Chem Lett 16: 592-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.040
BindingDB Entry DOI: 10.7270/Q29G5MCH
More data for this
Ligand-Target Pair
4-aminobutyrate aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50177412
PNG
(4-(aminomethyl)phenol | 4-hydroxybenzylamine | CHE...)
Show SMILES NCc1ccc(O)cc1
Show InChI InChI=1S/C7H9NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H,5,8H2
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n/an/a 1.54E+4n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibitory activity against GABAT


Bioorg Med Chem Lett 16: 592-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.040
BindingDB Entry DOI: 10.7270/Q29G5MCH
More data for this
Ligand-Target Pair
4-aminobutyrate aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50177410
PNG
(4-hydroxy-3-nitrobenzaldehyde | CHEMBL378361)
Show SMILES Oc1ccc(C=O)cc1[N+]([O-])=O
Show InChI InChI=1S/C7H5NO4/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-4,10H
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n/an/a 1.55E+4n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibitory activity against GABAT


Bioorg Med Chem Lett 16: 592-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.040
BindingDB Entry DOI: 10.7270/Q29G5MCH
More data for this
Ligand-Target Pair
4-aminobutyrate aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50177411
PNG
(4-formylphenol | 4-hydroxybenzaldehyde | CHEMBL141...)
Show SMILES Oc1ccc(C=O)cc1
Show InChI InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
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n/an/a 1.65E+4n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibitory activity against GABAT


Bioorg Med Chem Lett 16: 592-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.040
BindingDB Entry DOI: 10.7270/Q29G5MCH
More data for this
Ligand-Target Pair
4-aminobutyrate aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50177405
PNG
(3-methoxy-4-hydroxybenzaldehyde | 4-hydroxy-3-meth...)
Show SMILES COc1cc(C=O)ccc1O
Show InChI InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
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n/an/a 1.71E+4n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibitory activity against GABAT


Bioorg Med Chem Lett 16: 592-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.040
BindingDB Entry DOI: 10.7270/Q29G5MCH
More data for this
Ligand-Target Pair
4-aminobutyrate aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50177402
PNG
(1-(4-hydroxy-phenyl)-propan-1-one | 1-(4-hydroxyph...)
Show SMILES CCC(=O)c1ccc(O)cc1
Show InChI InChI=1S/C9H10O2/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3
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n/an/a 1.76E+5n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibitory activity against GABAT


Bioorg Med Chem Lett 16: 592-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.040
BindingDB Entry DOI: 10.7270/Q29G5MCH
More data for this
Ligand-Target Pair
4-aminobutyrate aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50177409
PNG
((4-hydroxyphenyl)ethan-1-one | 1-(4-hydroxyphenyl)...)
Show SMILES CC(=O)c1ccc(O)cc1
Show InChI InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3
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n/an/a 1.88E+5n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibitory activity against GABAT


Bioorg Med Chem Lett 16: 592-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.040
BindingDB Entry DOI: 10.7270/Q29G5MCH
More data for this
Ligand-Target Pair
4-aminobutyrate aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50177413
PNG
(4-hydroxy-3-methoxybenzaldehyde oxime | CHEMBL2024...)
Show SMILES COc1cc(CN=O)ccc1O
Show InChI InChI=1S/C8H9NO3/c1-12-8-4-6(5-9-11)2-3-7(8)10/h2-4,10H,5H2,1H3
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n/an/a>1.00E+6n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibitory activity against GABAT


Bioorg Med Chem Lett 16: 592-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.040
BindingDB Entry DOI: 10.7270/Q29G5MCH
More data for this
Ligand-Target Pair
4-aminobutyrate aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50177406
PNG
(4-hydroxybenzaldehyde oxime | CHEMBL202611)
Show SMILES Oc1ccc(CN=O)cc1
Show InChI InChI=1S/C7H7NO2/c9-7-3-1-6(2-4-7)5-8-10/h1-4,9H,5H2
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n/an/a>1.00E+6n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibitory activity against GABAT


Bioorg Med Chem Lett 16: 592-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.040
BindingDB Entry DOI: 10.7270/Q29G5MCH
More data for this
Ligand-Target Pair
4-aminobutyrate aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM26194
PNG
(4-Hydroxybenzoate, III | 4-hydroxybenzoic acid | C...)
Show SMILES OC(=O)c1ccc(O)cc1
Show InChI InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
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n/an/a>1.00E+6n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibitory activity against GABAT


Bioorg Med Chem Lett 16: 592-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.040
BindingDB Entry DOI: 10.7270/Q29G5MCH
More data for this
Ligand-Target Pair
4-aminobutyrate aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50177403
PNG
((2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-(hydroxyme...)
Show SMILES OC[C@H]1O[C@@H](Oc2ccc(CO)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C13H18O7/c14-5-7-1-3-8(4-2-7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibitory activity against GABAT


Bioorg Med Chem Lett 16: 592-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.040
BindingDB Entry DOI: 10.7270/Q29G5MCH
More data for this
Ligand-Target Pair
4-aminobutyrate aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50177408
PNG
(4-(hydroxymethyl)phenol | 4-Hydroxybenzyl alcohol ...)
Show SMILES OCc1ccc(O)cc1
Show InChI InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2
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n/an/a>1.00E+6n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibitory activity against GABAT


Bioorg Med Chem Lett 16: 592-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.040
BindingDB Entry DOI: 10.7270/Q29G5MCH
More data for this
Ligand-Target Pair
4-aminobutyrate aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50139370
PNG
(4-Methoxy-benzaldehyde | 4-methoxybenzaldehyde | C...)
Show SMILES COc1ccc(C=O)cc1
Show InChI InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3
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n/an/a>1.00E+6n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibitory activity against GABAT


Bioorg Med Chem Lett 16: 592-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.040
BindingDB Entry DOI: 10.7270/Q29G5MCH
More data for this
Ligand-Target Pair
4-aminobutyrate aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50177404
PNG
(4-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymet...)
Show SMILES OC[C@H]1O[C@@H](Oc2ccc(C=O)cc2)[C@H](O)[C@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C13H16O7/c14-5-7-1-3-8(4-2-7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-5,9-13,15-18H,6H2/t9-,10-,11-,12-,13-/m1/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibitory activity against GABAT


Bioorg Med Chem Lett 16: 592-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.040
BindingDB Entry DOI: 10.7270/Q29G5MCH
More data for this
Ligand-Target Pair
4-aminobutyrate aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50145829
PNG
(4-Aminobenzoesaeure | 4-aminobenzoic acid | CHEMBL...)
Show SMILES Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
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n/an/a>1.00E+6n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibitory activity against GABAT


Bioorg Med Chem Lett 16: 592-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.040
BindingDB Entry DOI: 10.7270/Q29G5MCH
More data for this
Ligand-Target Pair
4-aminobutyrate aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50226518
PNG
(3-Aminobenzoesaeure | 3-aminobenzoic acid | CHEMBL...)
Show SMILES Nc1cccc(c1)C(O)=O
Show InChI InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)
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n/an/a>5.00E+6n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of GABA-AT


Bioorg Med Chem Lett 18: 3122-5 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.060
BindingDB Entry DOI: 10.7270/Q22J6CRF
More data for this
Ligand-Target Pair
4-aminobutyrate aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50376750
PNG
(CHEMBL541141)
Show SMILES NCc1cccc(c1)C(O)=O
Show InChI InChI=1S/C8H9NO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,5,9H2,(H,10,11)
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n/an/a>5.00E+6n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of GABA-AT


Bioorg Med Chem Lett 18: 3122-5 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.060
BindingDB Entry DOI: 10.7270/Q22J6CRF
More data for this
Ligand-Target Pair
4-aminobutyrate aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50376751
PNG
(ANTHRANILIC ACID)
Show SMILES Nc1ccccc1C(O)=O
Show InChI InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)
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n/an/a>5.00E+6n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of GABA-AT


Bioorg Med Chem Lett 18: 3122-5 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.060
BindingDB Entry DOI: 10.7270/Q22J6CRF
More data for this
Ligand-Target Pair
4-aminobutyrate aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50376752
PNG
(CHEMBL535644)
Show SMILES NCc1ccccc1CC(O)=O
Show InChI InChI=1S/C9H11NO2/c10-6-8-4-2-1-3-7(8)5-9(11)12/h1-4H,5-6,10H2,(H,11,12)
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n/an/a>5.00E+6n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of GABA-AT


Bioorg Med Chem Lett 18: 3122-5 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.060
BindingDB Entry DOI: 10.7270/Q22J6CRF
More data for this
Ligand-Target Pair
4-aminobutyrate aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50376753
PNG
(CHEMBL535415)
Show SMILES NCc1ccccc1C(O)=O
Show InChI InChI=1S/C8H9NO2/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4H,5,9H2,(H,10,11)
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n/an/a>5.00E+6n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of GABA-AT


Bioorg Med Chem Lett 18: 3122-5 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.060
BindingDB Entry DOI: 10.7270/Q22J6CRF
More data for this
Ligand-Target Pair
4-aminobutyrate aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50376754
PNG
(CHEMBL535865)
Show SMILES Nc1cccc(CC(O)=O)c1
Show InChI InChI=1S/C8H9NO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5,9H2,(H,10,11)
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n/an/a>5.00E+6n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of GABA-AT


Bioorg Med Chem Lett 18: 3122-5 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.060
BindingDB Entry DOI: 10.7270/Q22J6CRF
More data for this
Ligand-Target Pair
4-aminobutyrate aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50376755
PNG
(CHEMBL535643)
Show SMILES NCc1cccc(CC(O)=O)c1
Show InChI InChI=1S/C9H11NO2/c10-6-8-3-1-2-7(4-8)5-9(11)12/h1-4H,5-6,10H2,(H,11,12)
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n/an/a>5.00E+6n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibition of GABA-AT


Bioorg Med Chem Lett 18: 3122-5 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.060
BindingDB Entry DOI: 10.7270/Q22J6CRF
More data for this
Ligand-Target Pair
4-aminobutyrate aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50009001
PNG
(5,6,7-Trihydroxyflavone | 5,6,7-trihydroxy-2-pheny...)
Show SMILES Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccccc1
Show InChI InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H
PDB
MMDB

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MCE
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Article
PubMed
n/an/a 1.28E+7n/an/an/an/an/an/a



Punjabi University

Curated by ChEMBL


Assay Description
Inhibition of GABA transaminase (unknown origin)


Eur J Med Chem 84: 206-39 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.013
BindingDB Entry DOI: 10.7270/Q2GH9KMN
More data for this
Ligand-Target Pair