Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with all data for entry = 50037206   

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
Nuclear receptor subfamily 1 group I member 3 (Mus musculus)	BDBM50134722 (5alpha-androst-16-en-3alpha-ol | CHEMBL142348) Show SMILES C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC=C2 |r,c:21| Show InChI InChI=1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13-17,20H,4-8,10-12H2,1-2H3/t13-,14+,15-,16-,17-,18-,19-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	250	n/a	n/a	n/a	n/a	n/a	n/a
University of Kuopio Curated by ChEMBL					Assay Description Inhibitory concentration against mammalian m-constitutive androstane receptor (mCAR) activity				J Med Chem 46: 4687-95 (2003) Article DOI: 10.1021/jm030861t BindingDB Entry DOI: 10.7270/Q2HX1DFR
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nuclear receptor subfamily 1 group I member 3 (Mus musculus)	BDBM50422490 (CHEMBL141998) Show SMILES CC12CCC3C(CCC4=CC(=O)CCC34C)C1CC=C2 |c:21,t:8| Show InChI InChI=1S/C19H26O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,12,15-17H,4-8,10-11H2,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	794	n/a	n/a	n/a	n/a	n/a	n/a
University of Kuopio Curated by ChEMBL					Assay Description Inhibitory concentration against mouse constitutive androstane receptor (mCAR) activity was determined as pIC50				J Med Chem 46: 4687-95 (2003) Article DOI: 10.1021/jm030861t BindingDB Entry DOI: 10.7270/Q2HX1DFR
					More data for this Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3 (Mus musculus)	BDBM50422491 (CHEMBL3137947) Show SMILES [H][C@@]12CCC(=O)C1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CCC12C Show InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14?,15?,16?,18?,19?/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.01E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Kuopio Curated by ChEMBL					Assay Description Inhibitory concentration against mouse constitutive androstane receptor (mCAR) activity was determined as pIC50				J Med Chem 46: 4687-95 (2003) Article DOI: 10.1021/jm030861t BindingDB Entry DOI: 10.7270/Q2HX1DFR
					More data for this Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3 (Mus musculus)	BDBM8885 ((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...) Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:18| Show InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase DrugBank KEGG MMDB PC cid PC sid PDB 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 Kuopio Curated by ChEMBL					Assay Description Inhibitory concentration against mammalian m-constitutive androstane receptor (mCAR) activity				J Med Chem 46: 4687-95 (2003) Article DOI: 10.1021/jm030861t BindingDB Entry DOI: 10.7270/Q2HX1DFR
					More data for this Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3 (Mus musculus)	BDBM50422492 (CHEMBL143192) Show SMILES CC12CCC3C(CCC4=CC(=O)CCC34C)C1CC[C@@H]2C(O)=O |t:8| Show InChI InChI=1S/C20H28O3/c1-19-9-7-13(21)11-12(19)3-4-14-15-5-6-17(18(22)23)20(15,2)10-8-16(14)19/h11,14-17H,3-10H2,1-2H3,(H,22,23)/t14?,15?,16?,17-,19?,20?/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.98E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Kuopio Curated by ChEMBL					Assay Description Inhibitory concentration against mouse constitutive androstane receptor (mCAR) activity was determined as pIC50				J Med Chem 46: 4687-95 (2003) Article DOI: 10.1021/jm030861t BindingDB Entry DOI: 10.7270/Q2HX1DFR
					More data for this Ligand-Target Pair