Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with all data for entry = 2949   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM26269 (3,5-dichloro-2-hydroxybenzoic acid | 3,5-dichloros...) Show SMILES OC(=O)c1cc(Cl)cc(Cl)c1O Show InChI InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	5.90	-47.0	n/a	n/a	n/a	n/a	n/a	7.4	25
Monash University					Assay Description The activity was assayed by measuring the rate of change in NADPH fluorescence (at 455 nm with an excitation wavelength of 340 nm) at 298 K. When the...				J Med Chem 51: 4844-8 (2008) Article DOI: 10.1021/jm8003575 BindingDB Entry DOI: 10.7270/Q2MG7MTW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member C1 [H222S] (Homo sapiens (Human))	BDBM26269 (3,5-dichloro-2-hydroxybenzoic acid | 3,5-dichloros...) Show SMILES OC(=O)c1cc(Cl)cc(Cl)c1O Show InChI InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	58	-41.3	n/a	n/a	n/a	n/a	n/a	7.4	25
Monash University					Assay Description The activity was assayed by measuring the rate of change in NADPH fluorescence (at 455 nm with an excitation wavelength of 340 nm) at 298 K. When the...				J Med Chem 51: 4844-8 (2008) Article DOI: 10.1021/jm8003575 BindingDB Entry DOI: 10.7270/Q2MG7MTW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member C2 (Homo sapiens (Human))	BDBM26269 (3,5-dichloro-2-hydroxybenzoic acid | 3,5-dichloros...) Show SMILES OC(=O)c1cc(Cl)cc(Cl)c1O Show InChI InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	70	-40.8	n/a	n/a	n/a	n/a	n/a	7.4	25
Monash University					Assay Description The activity was assayed by measuring the rate of change in NADPH fluorescence (at 455 nm with an excitation wavelength of 340 nm) at 298 K. When the...				J Med Chem 51: 4844-8 (2008) Article DOI: 10.1021/jm8003575 BindingDB Entry DOI: 10.7270/Q2MG7MTW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member C1 [L54V] (Homo sapiens (Human))	BDBM26269 (3,5-dichloro-2-hydroxybenzoic acid | 3,5-dichloros...) Show SMILES OC(=O)c1cc(Cl)cc(Cl)c1O Show InChI InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	85	-40.4	n/a	n/a	n/a	n/a	n/a	7.4	25
Monash University					Assay Description The activity was assayed by measuring the rate of change in NADPH fluorescence (at 455 nm with an excitation wavelength of 340 nm) at 298 K. When the...				J Med Chem 51: 4844-8 (2008) Article DOI: 10.1021/jm8003575 BindingDB Entry DOI: 10.7270/Q2MG7MTW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member C1 [L306A] (Homo sapiens (Human))	BDBM26269 (3,5-dichloro-2-hydroxybenzoic acid | 3,5-dichloros...) Show SMILES OC(=O)c1cc(Cl)cc(Cl)c1O Show InChI InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	270	-37.5	n/a	n/a	n/a	n/a	n/a	7.4	25
Monash University					Assay Description The activity was assayed by measuring the rate of change in NADPH fluorescence (at 455 nm with an excitation wavelength of 340 nm) at 298 K. When the...				J Med Chem 51: 4844-8 (2008) Article DOI: 10.1021/jm8003575 BindingDB Entry DOI: 10.7270/Q2MG7MTW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member C1 [L308A] (Homo sapiens (Human))	BDBM26269 (3,5-dichloro-2-hydroxybenzoic acid | 3,5-dichloros...) Show SMILES OC(=O)c1cc(Cl)cc(Cl)c1O Show InChI InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	2.80E+3	-31.7	n/a	n/a	n/a	n/a	n/a	7.4	25
Monash University					Assay Description The activity was assayed by measuring the rate of change in NADPH fluorescence (at 455 nm with an excitation wavelength of 340 nm) at 298 K. When the...				J Med Chem 51: 4844-8 (2008) Article DOI: 10.1021/jm8003575 BindingDB Entry DOI: 10.7270/Q2MG7MTW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member C4 (Homo sapiens (Human))	BDBM26269 (3,5-dichloro-2-hydroxybenzoic acid | 3,5-dichloros...) Show SMILES OC(=O)c1cc(Cl)cc(Cl)c1O Show InChI InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	2.40E+4	-26.4	n/a	n/a	n/a	n/a	n/a	7.4	25
Monash University					Assay Description The activity was assayed by measuring the rate of change in NADPH fluorescence (at 455 nm with an excitation wavelength of 340 nm) at 298 K. When the...				J Med Chem 51: 4844-8 (2008) Article DOI: 10.1021/jm8003575 BindingDB Entry DOI: 10.7270/Q2MG7MTW
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM26269 (3,5-dichloro-2-hydroxybenzoic acid | 3,5-dichloros...) Show SMILES OC(=O)c1cc(Cl)cc(Cl)c1O Show InChI InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	9.40E+4	-23.0	n/a	n/a	n/a	n/a	n/a	7.4	25
Monash University					Assay Description The activity was assayed by measuring the rate of change in NADPH fluorescence (at 455 nm with an excitation wavelength of 340 nm) at 298 K. When the...				J Med Chem 51: 4844-8 (2008) Article DOI: 10.1021/jm8003575 BindingDB Entry DOI: 10.7270/Q2MG7MTW
					More data for this Ligand-Target Pair				3D Structure (crystal)