BDBM50396701 CHEMBL2172075

SMILES: O=C(NCCc1ccncc1)c1cccc(c1)S(=O)(=O)N1CCc2ccccc2C1

InChI Key: InChIKey=SHNFSQVBYMQAPJ-UHFFFAOYSA-N

Data: 7 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50396701   

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 C4 (AK1C4) (Homo sapiens (Human))	BDBM50396701 (CHEMBL2172075) Show SMILES O=C(NCCc1ccncc1)c1cccc(c1)S(=O)(=O)N1CCc2ccccc2C1 Show InChI InChI=1S/C23H23N3O3S/c27-23(25-14-10-18-8-12-24-13-9-18)20-6-3-7-22(16-20)30(28,29)26-15-11-19-4-1-2-5-21(19)17-26/h1-9,12-13,16H,10-11,14-15,17H2,(H,25,27)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	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 human recombinant N-terminal His6-tagged AKR1C4 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1...				J Med Chem 55: 7746-58 (2012) Article DOI: 10.1021/jm3007867 BindingDB Entry DOI: 10.7270/Q28K7B6F
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C2 (Homo sapiens (Human))	BDBM50396701 (CHEMBL2172075) Show SMILES O=C(NCCc1ccncc1)c1cccc(c1)S(=O)(=O)N1CCc2ccccc2C1 Show InChI InChI=1S/C23H23N3O3S/c27-23(25-14-10-18-8-12-24-13-9-18)20-6-3-7-22(16-20)30(28,29)26-15-11-19-4-1-2-5-21(19)17-26/h1-9,12-13,16H,10-11,14-15,17H2,(H,25,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	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 human recombinant N-terminal His6-tagged AKR1C2 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1...				J Med Chem 55: 7746-58 (2012) Article DOI: 10.1021/jm3007867 BindingDB Entry DOI: 10.7270/Q28K7B6F
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C1 (Homo sapiens (Human))	BDBM50396701 (CHEMBL2172075) Show SMILES O=C(NCCc1ccncc1)c1cccc(c1)S(=O)(=O)N1CCc2ccccc2C1 Show InChI InChI=1S/C23H23N3O3S/c27-23(25-14-10-18-8-12-24-13-9-18)20-6-3-7-22(16-20)30(28,29)26-15-11-19-4-1-2-5-21(19)17-26/h1-9,12-13,16H,10-11,14-15,17H2,(H,25,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	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 human recombinant N-terminal His6-tagged AKR1C1 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1...				J Med Chem 55: 7746-58 (2012) Article DOI: 10.1021/jm3007867 BindingDB Entry DOI: 10.7270/Q28K7B6F
					More data for this Ligand-Target Pair
Aldo-keto-reductase family 1 member C3 (Homo sapiens (Human))	BDBM50396701 (CHEMBL2172075) Show SMILES O=C(NCCc1ccncc1)c1cccc(c1)S(=O)(=O)N1CCc2ccccc2C1 Show InChI InChI=1S/C23H23N3O3S/c27-23(25-14-10-18-8-12-24-13-9-18)20-6-3-7-22(16-20)30(28,29)26-15-11-19-4-1-2-5-21(19)17-26/h1-9,12-13,16H,10-11,14-15,17H2,(H,25,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	58	n/a	n/a	n/a	n/a	n/a	n/a
Guangzhou Medical University Curated by ChEMBL					Assay Description Inhibition of human recombinant His-tagged AKR1C3 expressed in Escherichia coli BL21 (DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-az...				Bioorg Med Chem Lett 26: 5631-5638 (2016) Article DOI: 10.1016/j.bmcl.2016.10.073 BindingDB Entry DOI: 10.7270/Q200043M
					More data for this Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3) (Homo sapiens (Human))	BDBM50396701 (CHEMBL2172075) Show SMILES O=C(NCCc1ccncc1)c1cccc(c1)S(=O)(=O)N1CCc2ccccc2C1 Show InChI InChI=1S/C23H23N3O3S/c27-23(25-14-10-18-8-12-24-13-9-18)20-6-3-7-22(16-20)30(28,29)26-15-11-19-4-1-2-5-21(19)17-26/h1-9,12-13,16H,10-11,14-15,17H2,(H,25,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	35	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of AKR1C3 overexpressed in human HCT116 cells assessed as inhibition of PR-104A conversion to hydroxylamine after 2 hrs by spectrophotomet...				J Med Chem 55: 7746-58 (2012) Article DOI: 10.1021/jm3007867 BindingDB Entry DOI: 10.7270/Q28K7B6F
					More data for this Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3) (Homo sapiens (Human))	BDBM50396701 (CHEMBL2172075) Show SMILES O=C(NCCc1ccncc1)c1cccc(c1)S(=O)(=O)N1CCc2ccccc2C1 Show InChI InChI=1S/C23H23N3O3S/c27-23(25-14-10-18-8-12-24-13-9-18)20-6-3-7-22(16-20)30(28,29)26-15-11-19-4-1-2-5-21(19)17-26/h1-9,12-13,16H,10-11,14-15,17H2,(H,25,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	58	n/a	n/a	n/a	n/a	n/a	n/a
Guangzhou Medical University Curated by ChEMBL					Assay Description Inhibition of human recombinant His-tagged AKR1C3 expressed in Escherichia coli BL21 (DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-az...				Bioorg Med Chem Lett 26: 5631-5638 (2016) Article DOI: 10.1016/j.bmcl.2016.10.073 BindingDB Entry DOI: 10.7270/Q200043M
					More data for this Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3) (Homo sapiens (Human))	BDBM50396701 (CHEMBL2172075) Show SMILES O=C(NCCc1ccncc1)c1cccc(c1)S(=O)(=O)N1CCc2ccccc2C1 Show InChI InChI=1S/C23H23N3O3S/c27-23(25-14-10-18-8-12-24-13-9-18)20-6-3-7-22(16-20)30(28,29)26-15-11-19-4-1-2-5-21(19)17-26/h1-9,12-13,16H,10-11,14-15,17H2,(H,25,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	58	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1...				J Med Chem 55: 7746-58 (2012) Article DOI: 10.1021/jm3007867 BindingDB Entry DOI: 10.7270/Q28K7B6F
					More data for this Ligand-Target Pair