Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50043503   

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))	BDBM50442123 (CHEMBL2441092) Show SMILES COc1cccc(c1)C(=O)Nc1cc(C)c(Oc2ccc(O)cc2)c(C)c1 Show InChI InChI=1S/C22H21NO4/c1-14-11-17(23-22(25)16-5-4-6-20(13-16)26-3)12-15(2)21(14)27-19-9-7-18(24)8-10-19/h4-13,24H,1-3H3,(H,23,25)	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	5.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Tokyo Medical and Dental University Curated by ChEMBL					Assay Description Displacement of [3H]-DHT from human GST-tagged androgen receptor LBD (627 to 919) expressed in Escherichia coli HB-101 after 15 hrs by liquid scintil...				ACS Med Chem Lett 4: 937-41 (2013) Article DOI: 10.1021/ml4001744 BindingDB Entry DOI: 10.7270/Q2DF6SN4
					More data for this Ligand-Target Pair
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	7.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Tokyo Medical and Dental University Curated by ChEMBL					Assay Description Displacement of [3H]-DHT from human GST-tagged androgen receptor LBD (627 to 919) expressed in Escherichia coli HB-101 after 15 hrs by liquid scintil...				ACS Med Chem Lett 4: 937-41 (2013) Article DOI: 10.1021/ml4001744 BindingDB Entry DOI: 10.7270/Q2DF6SN4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Androgen receptor (Homo sapiens (Human))	BDBM50442124 (CHEMBL2441094) Show SMILES COc1cccc(c1)C(=O)Nc1ccc(Oc2ccc(O)cc2)c(C)c1 Show InChI InChI=1S/C21H19NO4/c1-14-12-16(22-21(24)15-4-3-5-19(13-15)25-2)6-11-20(14)26-18-9-7-17(23)8-10-18/h3-13,23H,1-2H3,(H,22,24)	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	9.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Tokyo Medical and Dental University Curated by ChEMBL					Assay Description Displacement of [3H]-DHT from human GST-tagged androgen receptor LBD (627 to 919) expressed in Escherichia coli HB-101 after 15 hrs by liquid scintil...				ACS Med Chem Lett 4: 937-41 (2013) Article DOI: 10.1021/ml4001744 BindingDB Entry DOI: 10.7270/Q2DF6SN4
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM50442122 (CHEMBL2441093) Show SMILES COc1cccc(c1)C(=O)Nc1ccc(Oc2ccc(O)cc2)nc1 Show InChI InChI=1S/C19H16N2O4/c1-24-17-4-2-3-13(11-17)19(23)21-14-5-10-18(20-12-14)25-16-8-6-15(22)7-9-16/h2-12,22H,1H3,(H,21,23)	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+4	n/a	n/a	n/a	n/a	n/a	n/a
Tokyo Medical and Dental University Curated by ChEMBL					Assay Description Displacement of [3H]-DHT from human GST-tagged androgen receptor LBD (627 to 919) expressed in Escherichia coli HB-101 after 15 hrs by liquid scintil...				ACS Med Chem Lett 4: 937-41 (2013) Article DOI: 10.1021/ml4001744 BindingDB Entry DOI: 10.7270/Q2DF6SN4
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM50442121 (CHEMBL2441091) Show SMILES COc1cccc(c1)C(=O)Nc1cnc(Oc2ccc(O)cc2)nc1 Show InChI InChI=1S/C18H15N3O4/c1-24-16-4-2-3-12(9-16)17(23)21-13-10-19-18(20-11-13)25-15-7-5-14(22)6-8-15/h2-11,22H,1H3,(H,21,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Tokyo Medical and Dental University Curated by ChEMBL					Assay Description Displacement of [3H]-DHT from human GST-tagged androgen receptor LBD (627 to 919) expressed in Escherichia coli HB-101 after 15 hrs by liquid scintil...				ACS Med Chem Lett 4: 937-41 (2013) Article DOI: 10.1021/ml4001744 BindingDB Entry DOI: 10.7270/Q2DF6SN4
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM50442125 (CHEMBL2441107) Show SMILES COc1cccc(c1)C(=O)Nc1ccc(Oc2ccc(O)cc2)cc1 Show InChI InChI=1S/C20H17NO4/c1-24-19-4-2-3-14(13-19)20(23)21-15-5-9-17(10-6-15)25-18-11-7-16(22)8-12-18/h2-13,22H,1H3,(H,21,23)	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	2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Tokyo Medical and Dental University Curated by ChEMBL					Assay Description Displacement of [3H]-DHT from human GST-tagged androgen receptor LBD (627 to 919) expressed in Escherichia coli HB-101 after 15 hrs by liquid scintil...				ACS Med Chem Lett 4: 937-41 (2013) Article DOI: 10.1021/ml4001744 BindingDB Entry DOI: 10.7270/Q2DF6SN4
					More data for this Ligand-Target Pair