Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 50046642   

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
Androgen receptor (Homo sapiens (Human))	BDBM35909 (2-Hydroxy-2-methyl-N-(4-nitro-3-trifluoromethyl-ph...) Show SMILES CC(C)(O)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O Show InChI InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	7.69E+3	n/a	n/a	n/a	n/a	n/a	n/a
Ochanomizu University Curated by ChEMBL					Assay Description Displacement of [3H]-DHT from human GST fused AR-LBD (627 to 919 amino acids) transfected in Escherichia coli HB 101 after 15 hrs by liquid scintilla...				Eur J Med Chem 102: 310-9 (2015) Article DOI: 10.1016/j.ejmech.2015.08.002 BindingDB Entry DOI: 10.7270/Q2348N6H
					More data for this Ligand-Target Pair				3D Structure (crystal)
Androgen receptor (Homo sapiens (Human))	BDBM50123007 (CHEMBL3622589) Show SMILES Clc1cccc(Cl)c1Cc1n[nH]c(=O)c2ccccc12 Show InChI InChI=1S/C15H10Cl2N2O/c16-12-6-3-7-13(17)11(12)8-14-9-4-1-2-5-10(9)15(20)19-18-14/h1-7H,8H2,(H,19,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.09E+4	n/a	n/a	n/a	n/a	n/a	n/a
Ochanomizu University Curated by ChEMBL					Assay Description Displacement of [3H]-DHT from human GST fused AR-LBD (627 to 919 amino acids) transfected in Escherichia coli HB 101 after 15 hrs by liquid scintilla...				Eur J Med Chem 102: 310-9 (2015) Article DOI: 10.1016/j.ejmech.2015.08.002 BindingDB Entry DOI: 10.7270/Q2348N6H
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM50122954 (CHEMBL3622579) Show SMILES Nc1ccccc1Cc1n[nH]c(=O)c2ccccc12 Show InChI InChI=1S/C15H13N3O/c16-13-8-4-1-5-10(13)9-14-11-6-2-3-7-12(11)15(19)18-17-14/h1-8H,9,16H2,(H,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.52E+4	n/a	n/a	n/a	n/a	n/a	n/a
Ochanomizu University Curated by ChEMBL					Assay Description Displacement of [3H]-DHT from human GST fused AR-LBD (627 to 919 amino acids) transfected in Escherichia coli HB 101 after 15 hrs by liquid scintilla...				Eur J Med Chem 102: 310-9 (2015) Article DOI: 10.1016/j.ejmech.2015.08.002 BindingDB Entry DOI: 10.7270/Q2348N6H
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM50123010 (CHEMBL3622590) Show SMILES Clc1ccc(Cl)c(Cc2n[nH]c(=O)c3ccccc23)c1Cl Show InChI InChI=1S/C15H9Cl3N2O/c16-11-5-6-12(17)14(18)10(11)7-13-8-3-1-2-4-9(8)15(21)20-19-13/h1-6H,7H2,(H,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.67E+4	n/a	n/a	n/a	n/a	n/a	n/a
Ochanomizu University Curated by ChEMBL					Assay Description Displacement of [3H]-DHT from human GST fused AR-LBD (627 to 919 amino acids) transfected in Escherichia coli HB 101 after 15 hrs by liquid scintilla...				Eur J Med Chem 102: 310-9 (2015) Article DOI: 10.1016/j.ejmech.2015.08.002 BindingDB Entry DOI: 10.7270/Q2348N6H
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM50122962 (CHEMBL3622587) Show SMILES Cc1cccc(C)c1Cc1n[nH]c(=O)c2ccccc12 Show InChI InChI=1S/C17H16N2O/c1-11-6-5-7-12(2)15(11)10-16-13-8-3-4-9-14(13)17(20)19-18-16/h3-9H,10H2,1-2H3,(H,19,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.43E+4	n/a	n/a	n/a	n/a	n/a	n/a
Ochanomizu University Curated by ChEMBL					Assay Description Displacement of [3H]-DHT from human GST fused AR-LBD (627 to 919 amino acids) transfected in Escherichia coli HB 101 after 15 hrs by liquid scintilla...				Eur J Med Chem 102: 310-9 (2015) Article DOI: 10.1016/j.ejmech.2015.08.002 BindingDB Entry DOI: 10.7270/Q2348N6H
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM50183678 (4-(2-chlorobenzyl)phthalazin-1(2H)-one | CHEMBL378...) Show SMILES Clc1ccccc1Cc1n[nH]c(=O)c2ccccc12 Show InChI InChI=1S/C15H11ClN2O/c16-13-8-4-1-5-10(13)9-14-11-6-2-3-7-12(11)15(19)18-17-14/h1-8H,9H2,(H,18,19)	PDB MMDB NCI pathway 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	8.54E+4	n/a	n/a	n/a	n/a	n/a	n/a
Ochanomizu University Curated by ChEMBL					Assay Description Displacement of [3H]-DHT from human GST fused AR-LBD (627 to 919 amino acids) transfected in Escherichia coli HB 101 after 15 hrs by liquid scintilla...				Eur J Med Chem 102: 310-9 (2015) Article DOI: 10.1016/j.ejmech.2015.08.002 BindingDB Entry DOI: 10.7270/Q2348N6H
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM50122953 (CHEMBL3622578) Show SMILES [O-][N+](=O)c1ccccc1Cc1n[nH]c(=O)c2ccccc12 Show InChI InChI=1S/C15H11N3O3/c19-15-12-7-3-2-6-11(12)13(16-17-15)9-10-5-1-4-8-14(10)18(20)21/h1-8H,9H2,(H,17,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Ochanomizu University Curated by ChEMBL					Assay Description Displacement of [3H]-DHT from human GST fused AR-LBD (627 to 919 amino acids) transfected in Escherichia coli HB 101 after 15 hrs by liquid scintilla...				Eur J Med Chem 102: 310-9 (2015) Article DOI: 10.1016/j.ejmech.2015.08.002 BindingDB Entry DOI: 10.7270/Q2348N6H
					More data for this Ligand-Target Pair