null

SMILES: C[C@@H]1CCCCN1S(=O)(=O)c1ccc(cc1)N1CCCC1=O

InChI Key: InChIKey=KCSTYGPHSVKBQP-CYBMUJFWSA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 10 hits for monomerid = 50430719   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50430719 (CHEMBL2333522) Show SMILES C[C@@H]1CCCCN1S(=O)(=O)c1ccc(cc1)N1CCCC1=O |r| Show InChI InChI=1S/C16H22N2O3S/c1-13-5-2-3-12-18(13)22(20,21)15-9-7-14(8-10-15)17-11-4-6-16(17)19/h7-10,13H,2-6,11-12H2,1H3/t13-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	88	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of His-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to...				Eur J Med Chem 62: 738-44 (2013) Article DOI: 10.1016/j.ejmech.2013.01.047 BindingDB Entry DOI: 10.7270/Q2H133CX
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50430719 (CHEMBL2333522) Show SMILES C[C@@H]1CCCCN1S(=O)(=O)c1ccc(cc1)N1CCCC1=O |r| Show InChI InChI=1S/C16H22N2O3S/c1-13-5-2-3-12-18(13)22(20,21)15-9-7-14(8-10-15)17-11-4-6-16(17)19/h7-10,13H,2-6,11-12H2,1H3/t13-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	94	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of His-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to...				Eur J Med Chem 62: 738-44 (2013) Article DOI: 10.1016/j.ejmech.2013.01.047 BindingDB Entry DOI: 10.7270/Q2H133CX
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C2 (Homo sapiens (Human))	BDBM50430719 (CHEMBL2333522) Show SMILES C[C@@H]1CCCCN1S(=O)(=O)c1ccc(cc1)N1CCCC1=O |r| Show InChI InChI=1S/C16H22N2O3S/c1-13-5-2-3-12-18(13)22(20,21)15-9-7-14(8-10-15)17-11-4-6-16(17)19/h7-10,13H,2-6,11-12H2,1H3/t13-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of His-tagged human AKR1C2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to...				Eur J Med Chem 62: 738-44 (2013) Article DOI: 10.1016/j.ejmech.2013.01.047 BindingDB Entry DOI: 10.7270/Q2H133CX
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C2 (Homo sapiens (Human))	BDBM50430719 (CHEMBL2333522) Show SMILES C[C@@H]1CCCCN1S(=O)(=O)c1ccc(cc1)N1CCCC1=O |r| Show InChI InChI=1S/C16H22N2O3S/c1-13-5-2-3-12-18(13)22(20,21)15-9-7-14(8-10-15)17-11-4-6-16(17)19/h7-10,13H,2-6,11-12H2,1H3/t13-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of His-tagged human AKR1C2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to...				Eur J Med Chem 62: 738-44 (2013) Article DOI: 10.1016/j.ejmech.2013.01.047 BindingDB Entry DOI: 10.7270/Q2H133CX
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (Homo sapiens (Human))	BDBM50430719 (CHEMBL2333522) Show SMILES C[C@@H]1CCCCN1S(=O)(=O)c1ccc(cc1)N1CCCC1=O |r| Show InChI InChI=1S/C16H22N2O3S/c1-13-5-2-3-12-18(13)22(20,21)15-9-7-14(8-10-15)17-11-4-6-16(17)19/h7-10,13H,2-6,11-12H2,1H3/t13-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of His-tagged human AKR1C4 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to...				Eur J Med Chem 62: 738-44 (2013) Article DOI: 10.1016/j.ejmech.2013.01.047 BindingDB Entry DOI: 10.7270/Q2H133CX
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50430719 (CHEMBL2333522) Show SMILES C[C@@H]1CCCCN1S(=O)(=O)c1ccc(cc1)N1CCCC1=O |r| Show InChI InChI=1S/C16H22N2O3S/c1-13-5-2-3-12-18(13)22(20,21)15-9-7-14(8-10-15)17-11-4-6-16(17)19/h7-10,13H,2-6,11-12H2,1H3/t13-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of His-tagged human AKR1C1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to...				Eur J Med Chem 62: 738-44 (2013) Article DOI: 10.1016/j.ejmech.2013.01.047 BindingDB Entry DOI: 10.7270/Q2H133CX
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50430719 (CHEMBL2333522) Show SMILES C[C@@H]1CCCCN1S(=O)(=O)c1ccc(cc1)N1CCCC1=O |r| Show InChI InChI=1S/C16H22N2O3S/c1-13-5-2-3-12-18(13)22(20,21)15-9-7-14(8-10-15)17-11-4-6-16(17)19/h7-10,13H,2-6,11-12H2,1H3/t13-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of recombinant AKR1C3 (unknown origin) overexpressed in human HCT116 cells assessed as inhibition of aerobic reduction of dinitrobenzamide...				Eur J Med Chem 62: 738-44 (2013) Article DOI: 10.1016/j.ejmech.2013.01.047 BindingDB Entry DOI: 10.7270/Q2H133CX
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C3 (Homo sapiens (Human))	BDBM50430719 (CHEMBL2333522) Show SMILES C[C@@H]1CCCCN1S(=O)(=O)c1ccc(cc1)N1CCCC1=O |r| Show InChI InChI=1S/C16H22N2O3S/c1-13-5-2-3-12-18(13)22(20,21)15-9-7-14(8-10-15)17-11-4-6-16(17)19/h7-10,13H,2-6,11-12H2,1H3/t13-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of recombinant AKR1C3 (unknown origin) overexpressed in human HCT116 cells assessed as inhibition of aerobic reduction of dinitrobenzamide...				Eur J Med Chem 62: 738-44 (2013) Article DOI: 10.1016/j.ejmech.2013.01.047 BindingDB Entry DOI: 10.7270/Q2H133CX
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (Homo sapiens (Human))	BDBM50430719 (CHEMBL2333522) Show SMILES C[C@@H]1CCCCN1S(=O)(=O)c1ccc(cc1)N1CCCC1=O |r| Show InChI InChI=1S/C16H22N2O3S/c1-13-5-2-3-12-18(13)22(20,21)15-9-7-14(8-10-15)17-11-4-6-16(17)19/h7-10,13H,2-6,11-12H2,1H3/t13-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of His-tagged human AKR1C4 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to...				Eur J Med Chem 62: 738-44 (2013) Article DOI: 10.1016/j.ejmech.2013.01.047 BindingDB Entry DOI: 10.7270/Q2H133CX
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50430719 (CHEMBL2333522) Show SMILES C[C@@H]1CCCCN1S(=O)(=O)c1ccc(cc1)N1CCCC1=O |r| Show InChI InChI=1S/C16H22N2O3S/c1-13-5-2-3-12-18(13)22(20,21)15-9-7-14(8-10-15)17-11-4-6-16(17)19/h7-10,13H,2-6,11-12H2,1H3/t13-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of His-tagged human AKR1C1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to...				Eur J Med Chem 62: 738-44 (2013) Article DOI: 10.1016/j.ejmech.2013.01.047 BindingDB Entry DOI: 10.7270/Q2H133CX
					More data for this Ligand-Target Pair