Compounds in cluster

There are 11 purchasable compounds for target: Alcohol dehydrogenase [NADP ]

Wt: 419.3 BDBM16452 Purchase	Wt: 357.3 BDBM16314 Purchase	Wt: 236.1 BDBM16312 Purchase	Wt: 279.2 BDBM16512 Purchase	Wt: 144.2 BDBM50003616 Purchase
Wt: 449.2 BDBM50038843 Purchase	Wt: 319.3 BDBM50049730 Purchase	Wt: 417.4 BDBM50321718 Purchase	Wt: 417.4 BDBM50321715 Purchase	Wt: 431.4 BDBM50321716 Purchase
Wt: 387.3 BDBM50321717 Purchase

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 17 hits for monomerid = 16452,16314,16312,16512,50003616,50038843,50049730,50321718,50321715,50321716,50321717
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Aldehyde reductase (Homo sapiens (human))	BDBM16314 (2-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	1.94E+3	n/a	n/a	n/a	n/a	n/a	n/a
The Institute for Diabetes Discovery					Assay Description The activity of the test enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the disappear...				J Med Chem 48: 3141-52 (2005) Article DOI: 10.1021/jm0492094 BindingDB Entry DOI: 10.7270/Q2J38QSN
The Institute for Diabetes Discovery					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldehyde reductase (Homo sapiens (human))	BDBM50038843 ((4R)-2-(4-bromo-2-fluorobenzyl)-6-fluoro-1H,2'H,5'...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	6.70	n/a	n/a	n/a	n/a	n/a	n/a
Gifu Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of N-terminal 6His-tagged human aldehyde reductase expressed in Escherichia coli BL21(DE3) mediated D-glucuronate reduction				Bioorg Med Chem 18: 2485-90 (2010) Article DOI: 10.1016/j.bmc.2010.02.050 BindingDB Entry DOI: 10.7270/Q2K35TTH
Gifu Pharmaceutical University Curated by ChEMBL					More data for this Ligand-Target Pair
Aldehyde reductase (Homo sapiens (human))	BDBM16312 ((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...) Show SMILES Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	5.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Rational Drug Design Laboratories Curated by ChEMBL					Assay Description Tested for in vitro inhibition activity against human aldehyde reductase (AHR)				J Med Chem 43: 2479-83 (2000) Article DOI: 10.1021/jm990502r BindingDB Entry DOI: 10.7270/Q2HH6JBT
Rational Drug Design Laboratories Curated by ChEMBL					More data for this Ligand-Target Pair
Aldehyde reductase (Homo sapiens (human))	BDBM16512 ((2S,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[1-be...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Rational Drug Design Laboratories Curated by ChEMBL					Assay Description Tested for in vitro inhibition activity against human aldehyde reductase (AHR)				J Med Chem 43: 2479-83 (2000) Article DOI: 10.1021/jm990502r BindingDB Entry DOI: 10.7270/Q2HH6JBT
Rational Drug Design Laboratories Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldehyde reductase (Homo sapiens (human))	BDBM16312 ((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...) Show SMILES Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	5.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Inhibitory concentration against human ALR1 Aldehyde reductase using DL-glyceraldehyde				J Med Chem 48: 5536-42 (2005) Article DOI: 10.1021/jm050412o BindingDB Entry DOI: 10.7270/Q2K35T6F
Monash University (Parkville Campus) Curated by ChEMBL					More data for this Ligand-Target Pair
Aldehyde reductase (Homo sapiens (human))	BDBM16512 ((2S,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[1-be...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Inhibitory concentration against human ALR1 Aldehyde reductase using DL-glyceraldehyde				J Med Chem 48: 5536-42 (2005) Article DOI: 10.1021/jm050412o BindingDB Entry DOI: 10.7270/Q2K35T6F
Monash University (Parkville Campus) Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldehyde reductase (Homo sapiens (human))	BDBM50321717 (7-hydroxy-2-(4-methoxyphenylimino)-N-(pyridin-2-yl...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Gifu Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of N-terminal 6His-tagged human aldehyde reductase expressed in Escherichia coli BL21(DE3) mediated D-glucuronate reduction				Bioorg Med Chem 18: 2485-90 (2010) Article DOI: 10.1016/j.bmc.2010.02.050 BindingDB Entry DOI: 10.7270/Q2K35TTH
Gifu Pharmaceutical University Curated by ChEMBL					More data for this Ligand-Target Pair
Aldehyde reductase (Homo sapiens (human))	BDBM50321718 (2-(2,4-dimethoxyphenylimino)-7-hydroxy-N-(pyridin-...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
Gifu Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of N-terminal 6His-tagged human aldehyde reductase expressed in Escherichia coli BL21(DE3) mediated D-glucuronate reduction				Bioorg Med Chem 18: 2485-90 (2010) Article DOI: 10.1016/j.bmc.2010.02.050 BindingDB Entry DOI: 10.7270/Q2K35TTH
Gifu Pharmaceutical University Curated by ChEMBL					More data for this Ligand-Target Pair
Aldehyde reductase (Homo sapiens (human))	BDBM50321715 (2-(2,5-dimethoxyphenylimino)-7-hydroxy-N-(pyridin-...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Gifu Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of N-terminal 6His-tagged human aldehyde reductase expressed in Escherichia coli BL21(DE3) mediated D-glucuronate reduction				Bioorg Med Chem 18: 2485-90 (2010) Article DOI: 10.1016/j.bmc.2010.02.050 BindingDB Entry DOI: 10.7270/Q2K35TTH
Gifu Pharmaceutical University Curated by ChEMBL					More data for this Ligand-Target Pair
Aldehyde reductase (Homo sapiens (human))	BDBM50321716 (2-(3,4-dimethoxyphenylimino)-7-hydroxy-N-(6-methyl...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Gifu Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of N-terminal 6His-tagged human aldehyde reductase expressed in Escherichia coli BL21(DE3) mediated D-glucuronate reduction				Bioorg Med Chem 18: 2485-90 (2010) Article DOI: 10.1016/j.bmc.2010.02.050 BindingDB Entry DOI: 10.7270/Q2K35TTH
Gifu Pharmaceutical University Curated by ChEMBL					More data for this Ligand-Target Pair
Aldehyde reductase (Homo sapiens (human))	BDBM16314 (2-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	720	n/a	n/a	n/a	n/a	n/a	n/a
Gifu Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of N-terminal 6His-tagged human aldehyde reductase expressed in Escherichia coli BL21(DE3) mediated D-glucuronate reduction				Bioorg Med Chem 18: 2485-90 (2010) Article DOI: 10.1016/j.bmc.2010.02.050 BindingDB Entry DOI: 10.7270/Q2K35TTH
Gifu Pharmaceutical University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldehyde reductase (Homo sapiens (human))	BDBM50049730 (2-(5-(2-methyl-3-phenylallylidene)-4-oxo-2-thioxot...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
Gifu Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of N-terminal 6His-tagged human aldehyde reductase expressed in Escherichia coli BL21(DE3) mediated D-glucuronate reduction				Bioorg Med Chem 18: 2485-90 (2010) Article DOI: 10.1016/j.bmc.2010.02.050 BindingDB Entry DOI: 10.7270/Q2K35TTH
Gifu Pharmaceutical University Curated by ChEMBL					More data for this Ligand-Target Pair
Aldehyde reductase (Homo sapiens (human))	BDBM16452 ((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Gifu Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of N-terminal 6His-tagged human aldehyde reductase expressed in Escherichia coli BL21(DE3) mediated D-glucuronate reduction				Bioorg Med Chem 18: 2485-90 (2010) Article DOI: 10.1016/j.bmc.2010.02.050 BindingDB Entry DOI: 10.7270/Q2K35TTH
Gifu Pharmaceutical University Curated by ChEMBL					More data for this Ligand-Target Pair
Aldehyde reductase (Homo sapiens (human))	BDBM16312 ((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...) Show SMILES Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	4.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
Gifu Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of N-terminal 6His-tagged human aldehyde reductase expressed in Escherichia coli BL21(DE3) mediated D-glucuronate reduction				Bioorg Med Chem 18: 2485-90 (2010) Article DOI: 10.1016/j.bmc.2010.02.050 BindingDB Entry DOI: 10.7270/Q2K35TTH
Gifu Pharmaceutical University Curated by ChEMBL					More data for this Ligand-Target Pair
Aldehyde reductase (Homo sapiens (human))	BDBM50003616 (2-n-propyl-n-valeric acid \| CHEMBL109 \| DPA \| Di-n...) Show SMILES CCCC(CCC)C(O)=O Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	5.01E+4	n/a	n/a	n/a	n/a	n/a	n/a
Aristotle University of Thessaloniki Curated by ChEMBL					Assay Description Inhibition of AK1A1				J Med Chem 53: 7756-66 (2010) Article DOI: 10.1021/jm101008m BindingDB Entry DOI: 10.7270/Q2ZS2WRM
Aristotle University of Thessaloniki Curated by ChEMBL					More data for this Ligand-Target Pair
Aldehyde reductase (Homo sapiens (human))	BDBM50049730 (2-(5-(2-methyl-3-phenylallylidene)-4-oxo-2-thioxot...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Toyama Curated by ChEMBL					Assay Description Inhibition of human recombinant AKR1A1 expressed in Escherichia coli BL21 cells using D-glucuronate as substrate by spectrophotometry				Bioorg Med Chem 20: 356-67 (2011) Article DOI: 10.1016/j.bmc.2011.10.073 BindingDB Entry DOI: 10.7270/Q2N58MTG
University of Toyama Curated by ChEMBL					More data for this Ligand-Target Pair
Aldehyde reductase (Homo sapiens (human))	BDBM16452 ((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	3.86E+4	n/a	n/a	n/a	n/a	n/a	n/a
The Institute for Diabetes Discovery					Assay Description The activity of the test enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the disappear...				J Med Chem 48: 3141-52 (2005) Article DOI: 10.1021/jm0492094 BindingDB Entry DOI: 10.7270/Q2J38QSN
The Institute for Diabetes Discovery					More data for this Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 6 hits for monomerid = 16452,16314,16312,16512,50003616,50038843,50049730,50321718,50321715,50321716,50321717
Cell (A)	Syringe (B)	Cell Links	Syringe Links	ΔG° kcal/mole	-TΔS° kcal/mole	ΔH° kcal/mole	log K	pH	Temp °C
Aldose reductase (AR) (Homo sapiens (Human))	BDBM16312 ((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...)	GoogleScholar PDB	CHEBI DrugBank MMDB PC cid PC sid PDB	-9.05	n/a	n/a	6.65	n/a	24.9
Philipps-University Marburg		GoogleScholar PDB	CHEBI DrugBank MMDB PC cid PC sid PDB	J Mol Biol 356: 45-56 (2006)
Aldose reductase (AR) (Homo sapiens (Human))	BDBM16314 (2-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-...)	GoogleScholar PDB	CHEBI DrugBank KEGG MMDB PC cid PC sid PDB	-9.08	n/a	n/a	6.66	n/a	24.9
Philipps-University Marburg		GoogleScholar PDB	CHEBI DrugBank KEGG MMDB PC cid PC sid PDB	J Mol Biol 356: 45-56 (2006)
Aldose Reductase (ALR2) Mutant (L300P) (Homo sapiens (human))	BDBM16512 ((2S,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[1-be...)	GoogleScholar PDB	MMDB PC cid PC sid PDB	-9.29	7.10	-16.4	6.81	8	24.9
UMR 7104 du CNRS		GoogleScholar PDB	MMDB PC cid PC sid PDB	J Med Chem 48: 5659-65 (2005)
Aldose Reductase (ALR2) Mutant (L300P) (Homo sapiens (human))	BDBM16312 ((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...)	GoogleScholar PDB	CHEBI DrugBank MMDB PC cid PC sid PDB	-9.24	1.91	-11.2	6.79	8	24.9
UMR 7104 du CNRS		GoogleScholar PDB	CHEBI DrugBank MMDB PC cid PC sid PDB	J Med Chem 48: 5659-65 (2005)
Aldose reductase (AR) (Homo sapiens (Human))	BDBM16512 ((2S,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[1-be...)	GoogleScholar PDB	MMDB PC cid PC sid PDB	-11.2	6.88	-18.0	8.18	8	24.9
UMR 7104 du CNRS		GoogleScholar PDB	MMDB PC cid PC sid PDB	J Med Chem 48: 5659-65 (2005)
Aldose reductase (AR) (Homo sapiens (Human))	BDBM16312 ((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...)	GoogleScholar PDB	CHEBI DrugBank MMDB PC cid PC sid PDB	-9.05	3.32	-12.4	6.65	8	24.9
UMR 7104 du CNRS		GoogleScholar PDB	CHEBI DrugBank MMDB PC cid PC sid PDB	J Med Chem 48: 5659-65 (2005)