Compile Data Set for Download or QSAR

Found 54 hits of ki data for polymerid = 3017   

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))	BDBM50330427 (5-Chloro-4-hydroxybiphenyl-3-carboxylic acid | CHE...) Show SMILES OC(=O)c1cc(cc(Cl)c1O)-c1ccccc1 Show InChI InChI=1S/C13H9ClO3/c14-11-7-9(8-4-2-1-3-5-8)6-10(12(11)15)13(16)17/h1-7,15H,(H,16,17)	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	MMDB PDB Article PubMed	0.850	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Competitive inhibition of human recombinant AKR1C1 Phe311Leu mutant by fluorescence assay				Bioorg Med Chem Lett 21: 2564-7 (2011) Article DOI: 10.1016/j.bmcl.2011.01.076 BindingDB Entry DOI: 10.7270/Q20G3NZ0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50330427 (5-Chloro-4-hydroxybiphenyl-3-carboxylic acid | CHE...) Show SMILES OC(=O)c1cc(cc(Cl)c1O)-c1ccccc1 Show InChI InChI=1S/C13H9ClO3/c14-11-7-9(8-4-2-1-3-5-8)6-10(12(11)15)13(16)17/h1-7,15H,(H,16,17)	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	MMDB PDB Article PubMed	0.860	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Inhibition of human wild type AKR1C1 dehydrogenase activity by fluorometric assay				Eur J Med Chem 45: 5309-17 (2010) Article DOI: 10.1016/j.ejmech.2010.08.052 BindingDB Entry DOI: 10.7270/Q2R78FF3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50330427 (5-Chloro-4-hydroxybiphenyl-3-carboxylic acid | CHE...) Show SMILES OC(=O)c1cc(cc(Cl)c1O)-c1ccccc1 Show InChI InChI=1S/C13H9ClO3/c14-11-7-9(8-4-2-1-3-5-8)6-10(12(11)15)13(16)17/h1-7,15H,(H,16,17)	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	MMDB PDB Article PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Competitive inhibition of human recombinant AKR1C1 Leu308Ala mutant by fluorescence assay				Bioorg Med Chem Lett 21: 2564-7 (2011) Article DOI: 10.1016/j.bmcl.2011.01.076 BindingDB Entry DOI: 10.7270/Q20G3NZ0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50330428 (5-Chloro-4-hydroxy-3'-methylbiphenyl-3-carboxylic ...) Show SMILES Cc1cccc(c1)-c1cc(Cl)c(O)c(c1)C(O)=O Show InChI InChI=1S/C14H11ClO3/c1-8-3-2-4-9(5-8)10-6-11(14(17)18)13(16)12(15)7-10/h2-7,16H,1H3,(H,17,18)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Inhibition of human wild type AKR1C1 dehydrogenase activity by fluorometric assay				Eur J Med Chem 45: 5309-17 (2010) Article DOI: 10.1016/j.ejmech.2010.08.052 BindingDB Entry DOI: 10.7270/Q2R78FF3
					More data for this Ligand-Target Pair				3D Structure (docked)
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50330426 (5-Fluoro-4-hydroxybiphenyl-3-carboxylic acid | CHE...) Show SMILES OC(=O)c1cc(cc(F)c1O)-c1ccccc1 Show InChI InChI=1S/C13H9FO3/c14-11-7-9(8-4-2-1-3-5-8)6-10(12(11)15)13(16)17/h1-7,15H,(H,16,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Inhibition of human wild type AKR1C1 dehydrogenase activity by fluorometric assay				Eur J Med Chem 45: 5309-17 (2010) Article DOI: 10.1016/j.ejmech.2010.08.052 BindingDB Entry DOI: 10.7270/Q2R78FF3
					More data for this Ligand-Target Pair				3D Structure (docked)
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50330427 (5-Chloro-4-hydroxybiphenyl-3-carboxylic acid | CHE...) Show SMILES OC(=O)c1cc(cc(Cl)c1O)-c1ccccc1 Show InChI InChI=1S/C13H9ClO3/c14-11-7-9(8-4-2-1-3-5-8)6-10(12(11)15)13(16)17/h1-7,15H,(H,16,17)	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	MMDB PDB Article PubMed	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Competitive inhibition of human recombinant AKR1C1 Phe311Ala mutant by fluorescence assay				Bioorg Med Chem Lett 21: 2564-7 (2011) Article DOI: 10.1016/j.bmcl.2011.01.076 BindingDB Entry DOI: 10.7270/Q20G3NZ0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50330427 (5-Chloro-4-hydroxybiphenyl-3-carboxylic acid | CHE...) Show SMILES OC(=O)c1cc(cc(Cl)c1O)-c1ccccc1 Show InChI InChI=1S/C13H9ClO3/c14-11-7-9(8-4-2-1-3-5-8)6-10(12(11)15)13(16)17/h1-7,15H,(H,16,17)	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	MMDB PDB Article PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Competitive inhibition of human recombinant AKR1C1 Leu308Val mutant by fluorescence assay				Bioorg Med Chem Lett 21: 2564-7 (2011) Article DOI: 10.1016/j.bmcl.2011.01.076 BindingDB Entry DOI: 10.7270/Q20G3NZ0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50330432 (5-Chloro-4-hydroxy-4'-isobutylbiphenyl-3-carboxyli...) Show SMILES CC(C)Cc1ccc(cc1)-c1cc(Cl)c(O)c(c1)C(O)=O Show InChI InChI=1S/C17H17ClO3/c1-10(2)7-11-3-5-12(6-4-11)13-8-14(17(20)21)16(19)15(18)9-13/h3-6,8-10,19H,7H2,1-2H3,(H,20,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Inhibition of human wild type AKR1C1 dehydrogenase activity by fluorometric assay				Eur J Med Chem 45: 5309-17 (2010) Article DOI: 10.1016/j.ejmech.2010.08.052 BindingDB Entry DOI: 10.7270/Q2R78FF3
					More data for this Ligand-Target Pair				3D Structure (docked)
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50330431 (4'-Butyl-5-chloro-4-hydroxybiphenyl-3-carboxylic a...) Show SMILES CCCCc1ccc(cc1)-c1cc(Cl)c(O)c(c1)C(O)=O Show InChI InChI=1S/C17H17ClO3/c1-2-3-4-11-5-7-12(8-6-11)13-9-14(17(20)21)16(19)15(18)10-13/h5-10,19H,2-4H2,1H3,(H,20,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Inhibition of human wild type AKR1C1 dehydrogenase activity by fluorometric assay				Eur J Med Chem 45: 5309-17 (2010) Article DOI: 10.1016/j.ejmech.2010.08.052 BindingDB Entry DOI: 10.7270/Q2R78FF3
					More data for this Ligand-Target Pair				3D Structure (docked)
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50330429 (5-Chloro-4-hydroxy-4'-methylbiphenyl-3-carboxylic ...) Show SMILES Cc1ccc(cc1)-c1cc(Cl)c(O)c(c1)C(O)=O Show InChI InChI=1S/C14H11ClO3/c1-8-2-4-9(5-3-8)10-6-11(14(17)18)13(16)12(15)7-10/h2-7,16H,1H3,(H,17,18)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Inhibition of human wild type AKR1C1 dehydrogenase activity by fluorometric assay				Eur J Med Chem 45: 5309-17 (2010) Article DOI: 10.1016/j.ejmech.2010.08.052 BindingDB Entry DOI: 10.7270/Q2R78FF3
					More data for this Ligand-Target Pair				3D Structure (docked)
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50219490 (3-Bromo-5-phenylsalicylc acid | 5-bromo-4-hydroxyb...) Show SMILES OC(=O)c1cc(cc(Br)c1O)-c1ccccc1 Show InChI InChI=1S/C13H9BrO3/c14-11-7-9(8-4-2-1-3-5-8)6-10(12(11)15)13(16)17/h1-7,15H,(H,16,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Inhibition of human recombinant 20-alpha HSD expressed in Escherichia coli JM109				J Med Chem 52: 3259-64 (2009) Article DOI: 10.1021/jm9001633 BindingDB Entry DOI: 10.7270/Q2765F6T
					More data for this Ligand-Target Pair				3D Structure (docked)
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50219490 (3-Bromo-5-phenylsalicylc acid | 5-bromo-4-hydroxyb...) Show SMILES OC(=O)c1cc(cc(Br)c1O)-c1ccccc1 Show InChI InChI=1S/C13H9BrO3/c14-11-7-9(8-4-2-1-3-5-8)6-10(12(11)15)13(16)17/h1-7,15H,(H,16,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	4.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human recombinant AKR1C1 assessed as 1-acenaphthenol oxidation at 400 uM by spectrophotometry				J Med Chem 55: 7417-24 (2012) Article DOI: 10.1021/jm300841n BindingDB Entry DOI: 10.7270/Q2125TR9
					More data for this Ligand-Target Pair				3D Structure (docked)
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50219490 (3-Bromo-5-phenylsalicylc acid | 5-bromo-4-hydroxyb...) Show SMILES OC(=O)c1cc(cc(Br)c1O)-c1ccccc1 Show InChI InChI=1S/C13H9BrO3/c14-11-7-9(8-4-2-1-3-5-8)6-10(12(11)15)13(16)17/h1-7,15H,(H,16,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	4.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Inhibition of human wild type AKR1C1 dehydrogenase activity by fluorometric assay				Eur J Med Chem 45: 5309-17 (2010) Article DOI: 10.1016/j.ejmech.2010.08.052 BindingDB Entry DOI: 10.7270/Q2R78FF3
					More data for this Ligand-Target Pair				3D Structure (docked)
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50330427 (5-Chloro-4-hydroxybiphenyl-3-carboxylic acid | CHE...) Show SMILES OC(=O)c1cc(cc(Cl)c1O)-c1ccccc1 Show InChI InChI=1S/C13H9ClO3/c14-11-7-9(8-4-2-1-3-5-8)6-10(12(11)15)13(16)17/h1-7,15H,(H,16,17)	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	MMDB PDB Article PubMed	4.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Competitive inhibition of human recombinant AKR1C1 Leu54Val mutant by fluorescence assay				Bioorg Med Chem Lett 21: 2564-7 (2011) Article DOI: 10.1016/j.bmcl.2011.01.076 BindingDB Entry DOI: 10.7270/Q20G3NZ0
					More data for this Ligand-Target Pair				3D Structure (crystal)
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 (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	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Inhibition of human wild type AKR1C1 dehydrogenase activity by fluorometric assay				Eur J Med Chem 45: 5309-17 (2010) Article DOI: 10.1016/j.ejmech.2010.08.052 BindingDB Entry DOI: 10.7270/Q2R78FF3
					More data for this Ligand-Target Pair				3D Structure (crystal)
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	6.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Competitive inhibition of human recombinant AKR1C1 Phe311Ala mutant by fluorescence assay				Bioorg Med Chem Lett 21: 2564-7 (2011) Article DOI: 10.1016/j.bmcl.2011.01.076 BindingDB Entry DOI: 10.7270/Q20G3NZ0
					More data for this Ligand-Target Pair				3D Structure (crystal)
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	7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Competitive inhibition of human recombinant AKR1C1 Phe311Leu mutant by fluorescence assay				Bioorg Med Chem Lett 21: 2564-7 (2011) Article DOI: 10.1016/j.bmcl.2011.01.076 BindingDB Entry DOI: 10.7270/Q20G3NZ0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50249792 (3,5-Dibromosalicylic acid | CHEMBL447448) Show SMILES OC(=O)c1cc(Br)cc(Br)c1O Show InChI InChI=1S/C7H4Br2O3/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 PC cid PC sid UniChem Patents Similars	Article PubMed	9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Inhibition of human recombinant 20-alpha HSD expressed in Escherichia coli JM109				J Med Chem 52: 3259-64 (2009) Article DOI: 10.1021/jm9001633 BindingDB Entry DOI: 10.7270/Q2765F6T
					More data for this Ligand-Target Pair				3D Structure (docked)
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50330424 (5-Chloro-4-hydroxy-4'-(trifluoromethoxy)biphenyl-3...) Show SMILES OC(=O)c1cc(cc(Cl)c1O)-c1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C14H8ClF3O4/c15-11-6-8(5-10(12(11)19)13(20)21)7-1-3-9(4-2-7)22-14(16,17)18/h1-6,19H,(H,20,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	29	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Inhibition of human wild type AKR1C1 dehydrogenase activity by fluorometric assay				Eur J Med Chem 45: 5309-17 (2010) Article DOI: 10.1016/j.ejmech.2010.08.052 BindingDB Entry DOI: 10.7270/Q2R78FF3
					More data for this Ligand-Target Pair				3D Structure (docked)
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50330425 (3-chloro-2-hydroxy-5-(phenylethynyl)benzoic acid |...) Show SMILES OC(=O)c1cc(cc(Cl)c1O)C#Cc1ccccc1 Show InChI InChI=1S/C15H9ClO3/c16-13-9-11(8-12(14(13)17)15(18)19)7-6-10-4-2-1-3-5-10/h1-5,8-9,17H,(H,18,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	64	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Inhibition of human wild type AKR1C1 dehydrogenase activity by fluorometric assay				Eur J Med Chem 45: 5309-17 (2010) Article DOI: 10.1016/j.ejmech.2010.08.052 BindingDB Entry DOI: 10.7270/Q2R78FF3
					More data for this Ligand-Target Pair				3D Structure (docked)
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50330427 (5-Chloro-4-hydroxybiphenyl-3-carboxylic acid | CHE...) Show SMILES OC(=O)c1cc(cc(Cl)c1O)-c1ccccc1 Show InChI InChI=1S/C13H9ClO3/c14-11-7-9(8-4-2-1-3-5-8)6-10(12(11)15)13(16)17/h1-7,15H,(H,16,17)	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	MMDB PDB Article PubMed	70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Competitive inhibition of human recombinant AKR1C1 Leu306Ala mutant by fluorescence assay				Bioorg Med Chem Lett 21: 2564-7 (2011) Article DOI: 10.1016/j.bmcl.2011.01.076 BindingDB Entry DOI: 10.7270/Q20G3NZ0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50330423 (4'-tert-Butyl-5-chloro-4-hydroxybiphenyl-3-carboxy...) Show SMILES CC(C)(C)c1ccc(cc1)-c1cc(Cl)c(O)c(c1)C(O)=O Show InChI InChI=1S/C17H17ClO3/c1-17(2,3)12-6-4-10(5-7-12)11-8-13(16(20)21)15(19)14(18)9-11/h4-9,19H,1-3H3,(H,20,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	96	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Inhibition of human wild type AKR1C1 dehydrogenase activity by fluorometric assay				Eur J Med Chem 45: 5309-17 (2010) Article DOI: 10.1016/j.ejmech.2010.08.052 BindingDB Entry DOI: 10.7270/Q2R78FF3
					More data for this Ligand-Target Pair				3D Structure (docked)
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50240769 (3-Phenyl-5-bromosalicylic acid | 5-Bromo-2-hydroxy...) Show SMILES OC(=O)c1cc(Br)cc(c1O)-c1ccccc1 Show InChI InChI=1S/C13H9BrO3/c14-9-6-10(8-4-2-1-3-5-8)12(15)11(7-9)13(16)17/h1-7,15H,(H,16,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Inhibition of human recombinant 20-alpha HSD expressed in Escherichia coli JM109				J Med Chem 52: 3259-64 (2009) Article DOI: 10.1021/jm9001633 BindingDB Entry DOI: 10.7270/Q2765F6T
					More data for this Ligand-Target Pair				3D Structure (docked)
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50330430 (5-Chloro-4-hydroxy-4'-(1-methoxyethyl)biphenyl-3-c...) Show SMILES COC(C)c1ccc(cc1)-c1cc(Cl)c(O)c(c1)C(O)=O Show InChI InChI=1S/C16H15ClO4/c1-9(21-2)10-3-5-11(6-4-10)12-7-13(16(19)20)15(18)14(17)8-12/h3-9,18H,1-2H3,(H,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	340	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Inhibition of human wild type AKR1C1 dehydrogenase activity by fluorometric assay				Eur J Med Chem 45: 5309-17 (2010) Article DOI: 10.1016/j.ejmech.2010.08.052 BindingDB Entry DOI: 10.7270/Q2R78FF3
					More data for this Ligand-Target Pair				3D Structure (docked)
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50134036 (2-(2,3-Dimethyl-phenylamino)-benzoic acid | 2-(2,3...) Show SMILES Cc1cccc(Nc2ccccc2C(O)=O)c1C Show InChI InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	810	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human recombinant AKR1C1 assessed as 1-acenaphthenol oxidation by spectrophotometry				J Med Chem 55: 7417-24 (2012) Article DOI: 10.1021/jm300841n BindingDB Entry DOI: 10.7270/Q2125TR9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM220117 (US9271961, 4-Carboxy-2',4'-dinitrodiphenyl...) Show SMILES OC(=O)c1cccc(Nc2ccc(cc2N(=O)=O)N(=O)=O)c1 Show InChI InChI=1S/C13H9N3O6/c17-13(18)8-2-1-3-9(6-8)14-11-5-4-10(15(19)20)7-12(11)16(21)22/h1-7,14H,(H,17,18)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase KEGG PC cid PC sid UniChem	US Patent	2.66E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Trustees of the University of Pennsylvania US Patent					Assay Description Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ...				US Patent US9271961 (2016) BindingDB Entry DOI: 10.7270/Q27W6B22
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50396731 (CHEMBL2172254) Show SMILES OC(=O)COc1ccc2c(c1)oc(=O)c1ccccc21 Show InChI InChI=1S/C15H10O5/c16-14(17)8-19-9-5-6-11-10-3-1-2-4-12(10)15(18)20-13(11)7-9/h1-7H,8H2,(H,16,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human recombinant AKR1C1 assessed as 1-acenaphthenol oxidation by spectrophotometry				J Med Chem 55: 7417-24 (2012) Article DOI: 10.1021/jm300841n BindingDB Entry DOI: 10.7270/Q2125TR9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM220121 (US9271961, Cloxazolam) Show SMILES Clc1ccc2NC(=O)CN3CCOC3(c3ccccc3Cl)c2c1 Show InChI InChI=1S/C17H14Cl2N2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	DrugBank PC cid PC sid UniChem	US Patent	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Trustees of the University of Pennsylvania US Patent					Assay Description Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ...				US Patent US9271961 (2016) BindingDB Entry DOI: 10.7270/Q27W6B22
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50293435 (2-(4-Chlorobenzylidene)cyclopentanone | CHEMBL5623...) Show SMILES Clc1ccc(C=C2CCCC2=O)cc1 |w:5.4| Show InChI InChI=1S/C12H11ClO/c13-11-6-4-9(5-7-11)8-10-2-1-3-12(10)14/h4-8H,1-3H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.72E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human recombinant GST-tagged AKR1C1 expressed in Escherichia coli BL21				Eur J Med Chem 44: 2563-71 (2009) Article DOI: 10.1016/j.ejmech.2009.01.028 BindingDB Entry DOI: 10.7270/Q2319VW9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50293435 (2-(4-Chlorobenzylidene)cyclopentanone | CHEMBL5623...) Show SMILES Clc1ccc(C=C2CCCC2=O)cc1 |w:5.4| Show InChI InChI=1S/C12H11ClO/c13-11-6-4-9(5-7-11)8-10-2-1-3-12(10)14/h4-8H,1-3H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.72E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human recombinant GST-tagged AKR1C1 expressed in Escherichia coli BL21				Eur J Med Chem 44: 2563-71 (2009) Article DOI: 10.1016/j.ejmech.2009.01.028 BindingDB Entry DOI: 10.7270/Q2319VW9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM34643 (3-(2-carboxyethylamino)-2-naphthalenecarboxylic ac...) Show SMILES OC(=O)CCNc1cc2ccccc2cc1C(O)=O Show InChI InChI=1S/C14H13NO4/c16-13(17)5-6-15-12-8-10-4-2-1-3-9(10)7-11(12)14(18)19/h1-4,7-8,15H,5-6H2,(H,16,17)(H,18,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	1.90E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human recombinant AKR1C1 assessed as 1-acenaphthenol oxidation by spectrophotometry				J Med Chem 55: 7417-24 (2012) Article DOI: 10.1021/jm300841n BindingDB Entry DOI: 10.7270/Q2125TR9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50396732 (CHEMBL2172252) Show SMILES OC(=O)c1cc(nc2ccccc12)-c1cccc(O)c1 Show InChI InChI=1S/C16H11NO3/c18-11-5-3-4-10(8-11)15-9-13(16(19)20)12-6-1-2-7-14(12)17-15/h1-9,18H,(H,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	2.70E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human recombinant AKR1C1 assessed as 1-acenaphthenol oxidation by spectrophotometry				J Med Chem 55: 7417-24 (2012) Article DOI: 10.1021/jm300841n BindingDB Entry DOI: 10.7270/Q2125TR9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50293436 (2-(4-chlorobenzylidene)cyclopentyl ethyl ether | C...) Show SMILES CCOC1CCC\C1=C/c1ccc(Cl)cc1 Show InChI InChI=1S/C14H17ClO/c1-2-16-14-5-3-4-12(14)10-11-6-8-13(15)9-7-11/h6-10,14H,2-5H2,1H3/b12-10+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.05E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human recombinant GST-tagged AKR1C1 expressed in Escherichia coli BL21				Eur J Med Chem 44: 2563-71 (2009) Article DOI: 10.1016/j.ejmech.2009.01.028 BindingDB Entry DOI: 10.7270/Q2319VW9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50293436 (2-(4-chlorobenzylidene)cyclopentyl ethyl ether | C...) Show SMILES CCOC1CCC\C1=C/c1ccc(Cl)cc1 Show InChI InChI=1S/C14H17ClO/c1-2-16-14-5-3-4-12(14)10-11-6-8-13(15)9-7-11/h6-10,14H,2-5H2,1H3/b12-10+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.05E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human recombinant GST-tagged AKR1C1 expressed in Escherichia coli BL21				Eur J Med Chem 44: 2563-71 (2009) Article DOI: 10.1016/j.ejmech.2009.01.028 BindingDB Entry DOI: 10.7270/Q2319VW9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50396739 (CHEMBL2172243) Show SMILES NC(=O)c1ccccc1\N=C\c1cccc(O)c1O Show InChI InChI=1S/C14H12N2O3/c15-14(19)10-5-1-2-6-11(10)16-8-9-4-3-7-12(17)13(9)18/h1-8,17-18H,(H2,15,19)/b16-8+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.10E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human recombinant AKR1C1 assessed as 1-acenaphthenol oxidation by spectrophotometry				J Med Chem 55: 7417-24 (2012) Article DOI: 10.1021/jm300841n BindingDB Entry DOI: 10.7270/Q2125TR9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50293438 (1-phenylcyclopentanecarboxylic acid | CHEMBL554543) Show SMILES OC(=O)C1(CCCC1)c1ccccc1 Show InChI InChI=1S/C12H14O2/c13-11(14)12(8-4-5-9-12)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,13,14)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	3.58E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human recombinant GST-tagged AKR1C1 expressed in Escherichia coli BL21				Eur J Med Chem 44: 2563-71 (2009) Article DOI: 10.1016/j.ejmech.2009.01.028 BindingDB Entry DOI: 10.7270/Q2319VW9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50293438 (1-phenylcyclopentanecarboxylic acid | CHEMBL554543) Show SMILES OC(=O)C1(CCCC1)c1ccccc1 Show InChI InChI=1S/C12H14O2/c13-11(14)12(8-4-5-9-12)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,13,14)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	3.58E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human recombinant GST-tagged AKR1C1 expressed in Escherichia coli BL21				Eur J Med Chem 44: 2563-71 (2009) Article DOI: 10.1016/j.ejmech.2009.01.028 BindingDB Entry DOI: 10.7270/Q2319VW9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50293437 (3-Phenylcyclopentanecarboxylic acid | CHEMBL554283) Show SMILES OC(=O)C1CCC(C1)c1ccccc1 Show InChI InChI=1S/C12H14O2/c13-12(14)11-7-6-10(8-11)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,13,14)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents	Article PubMed	4.85E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human recombinant GST-tagged AKR1C1 expressed in Escherichia coli BL21				Eur J Med Chem 44: 2563-71 (2009) Article DOI: 10.1016/j.ejmech.2009.01.028 BindingDB Entry DOI: 10.7270/Q2319VW9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50396742 (CHEMBL1373742) Show SMILES Cc1cc(C(=O)Nc2ccc(O)c(c2)C(O)=O)c(C)o1 Show InChI InChI=1S/C14H13NO5/c1-7-5-10(8(2)20-7)13(17)15-9-3-4-12(16)11(6-9)14(18)19/h3-6,16H,1-2H3,(H,15,17)(H,18,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human recombinant AKR1C1 assessed as 1-acenaphthenol oxidation by spectrophotometry				J Med Chem 55: 7417-24 (2012) Article DOI: 10.1021/jm300841n BindingDB Entry DOI: 10.7270/Q2125TR9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50396743 (CHEMBL2172255) Show SMILES OC(=O)CNC=C1C(=O)CC(CC1=O)c1ccccc1 Show InChI InChI=1S/C15H15NO4/c17-13-6-11(10-4-2-1-3-5-10)7-14(18)12(13)8-16-9-15(19)20/h1-5,8,11,16H,6-7,9H2,(H,19,20)/b12-8-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	5.60E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human recombinant AKR1C1 assessed as 1-acenaphthenol oxidation by spectrophotometry				J Med Chem 55: 7417-24 (2012) Article DOI: 10.1021/jm300841n BindingDB Entry DOI: 10.7270/Q2125TR9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50396746 (CHEMBL2172256) Show SMILES O=CN1CCN(CC1)C(=O)c1ccc2ccccc2c1 Show InChI InChI=1S/C16H16N2O2/c19-12-17-7-9-18(10-8-17)16(20)15-6-5-13-3-1-2-4-14(13)11-15/h1-6,11-12H,7-10H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.40E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human recombinant AKR1C1 assessed as 1-acenaphthenol oxidation by spectrophotometry				J Med Chem 55: 7417-24 (2012) Article DOI: 10.1021/jm300841n BindingDB Entry DOI: 10.7270/Q2125TR9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50396729 (CHEMBL1414132) Show SMILES O=C(c1ccccc1)c1ccc2OCC(=O)NCc2c1 Show InChI InChI=1S/C16H13NO3/c18-15-10-20-14-7-6-12(8-13(14)9-17-15)16(19)11-4-2-1-3-5-11/h1-8H,9-10H2,(H,17,18)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem	Article PubMed	6.60E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human recombinant AKR1C1 assessed as 1-acenaphthenol oxidation by spectrophotometry				J Med Chem 55: 7417-24 (2012) Article DOI: 10.1021/jm300841n BindingDB Entry DOI: 10.7270/Q2125TR9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50396744 (CHEMBL2172257) Show SMILES O=C(CSc1ncnc2nc[nH]c12)Nc1ccccn1 Show InChI InChI=1S/C12H10N6OS/c19-9(18-8-3-1-2-4-13-8)5-20-12-10-11(15-6-14-10)16-7-17-12/h1-4,6-7H,5H2,(H,13,18,19)(H,14,15,16,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	6.90E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human recombinant AKR1C1 assessed as 1-acenaphthenol oxidation by spectrophotometry				J Med Chem 55: 7417-24 (2012) Article DOI: 10.1021/jm300841n BindingDB Entry DOI: 10.7270/Q2125TR9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50396748 (CHEMBL366350) Show SMILES O=C1CCC2(Nc3ccccc3N12)c1ccccc1 Show InChI InChI=1S/C16H14N2O/c19-15-10-11-16(12-6-2-1-3-7-12)17-13-8-4-5-9-14(13)18(15)16/h1-9,17H,10-11H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	8.36E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Competitive inhibition of human recombinant AKR1C1 assessed as S-tetralol oxidation by Cheng-Prusoff equation analysis				J Med Chem 55: 7417-24 (2012) Article DOI: 10.1021/jm300841n BindingDB Entry DOI: 10.7270/Q2125TR9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50396745 (CHEMBL1580175) Show SMILES CC(=O)Nc1ccc(cc1)C(C#N)c1ccccc1 Show InChI InChI=1S/C16H14N2O/c1-12(19)18-15-9-7-14(8-10-15)16(11-17)13-5-3-2-4-6-13/h2-10,16H,1H3,(H,18,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	8.90E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human recombinant AKR1C1 assessed as 1-acenaphthenol oxidation by spectrophotometry				J Med Chem 55: 7417-24 (2012) Article DOI: 10.1021/jm300841n BindingDB Entry DOI: 10.7270/Q2125TR9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50396733 (CHEMBL2172251) Show SMILES Cc1ccn(Cc2cc(C(O)=O)c3ccccc3n2)n1 Show InChI InChI=1S/C15H13N3O2/c1-10-6-7-18(17-10)9-11-8-13(15(19)20)12-4-2-3-5-14(12)16-11/h2-8H,9H2,1H3,(H,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	9.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human recombinant AKR1C1 assessed as 1-acenaphthenol oxidation by spectrophotometry				J Med Chem 55: 7417-24 (2012) Article DOI: 10.1021/jm300841n BindingDB Entry DOI: 10.7270/Q2125TR9
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM220116 (US9271961, CBM) Show SMILES COc1ccc2n(cc(CNC(C)=O)c2c1)C(=O)c1ccc(Cl)cc1 Show InChI InChI=1S/C19H17ClN2O3/c1-12(23)21-10-14-11-22(18-8-7-16(25-2)9-17(14)18)19(24)13-3-5-15(20)6-4-13/h3-9,11H,10H2,1-2H3,(H,21,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Trustees of the University of Pennsylvania US Patent					Assay Description Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ...				US Patent US9271961 (2016) BindingDB Entry DOI: 10.7270/Q27W6B22
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM17638 (2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...) Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1 Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB US Patent	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Trustees of the University of Pennsylvania US Patent					Assay Description Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ...				US Patent US9271961 (2016) BindingDB Entry DOI: 10.7270/Q27W6B22
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50396730 (CHEMBL1328030) Show SMILES OC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1 Show InChI InChI=1S/C13H13NO4S/c15-13(16)7-8-14-19(17,18)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,14H,7-8H2,(H,15,16)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem	Article PubMed	1.03E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ljubljana Curated by ChEMBL					Assay Description Inhibition of human recombinant AKR1C1 assessed as 1-acenaphthenol oxidation by spectrophotometry				J Med Chem 55: 7417-24 (2012) Article DOI: 10.1021/jm300841n BindingDB Entry DOI: 10.7270/Q2125TR9
					More data for this Ligand-Target Pair

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