Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 2246   

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))	BDBM18161 ((1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethy...) Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C |r| Show InChI InChI=1S/C19H30O2/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/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.200	-57.6	n/a	n/a	5.10	n/a	n/a	7.4	37
Ligand Pharmaceuticals Inc.					Assay Description The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...				J Med Chem 49: 6143-6 (2006) Article DOI: 10.1021/jm060792t BindingDB Entry DOI: 10.7270/Q26971VV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Androgen receptor (Homo sapiens (Human))	BDBM18530 (6-(diethylamino)-4-(trifluoromethyl)-1,2-dihydroqu...) Show SMILES CCN(CC)c1ccc2[nH]c(=O)cc(c2c1)C(F)(F)F Show InChI InChI=1S/C14H15F3N2O/c1-3-19(4-2)9-5-6-12-10(7-9)11(14(15,16)17)8-13(20)18-12/h5-8H,3-4H2,1-2H3,(H,18,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	4.40	-49.6	n/a	n/a	2.10	n/a	n/a	7.4	37
Ligand Pharmaceuticals Inc.					Assay Description The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...				J Med Chem 49: 6143-6 (2006) Article DOI: 10.1021/jm060792t BindingDB Entry DOI: 10.7270/Q26971VV
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18534 (6-[bis(cyclopropylmethyl)amino]-4-(trifluoromethyl...) Show SMILES FC(F)(F)c1cc(=O)[nH]c2ccc(cc12)N(CC1CC1)CC1CC1 Show InChI InChI=1S/C18H19F3N2O/c19-18(20,21)15-8-17(24)22-16-6-5-13(7-14(15)16)23(9-11-1-2-11)10-12-3-4-12/h5-8,11-12H,1-4,9-10H2,(H,22,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	6.30	-48.7	n/a	n/a	1.90	n/a	n/a	7.4	37
Ligand Pharmaceuticals Inc.					Assay Description The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...				J Med Chem 49: 6143-6 (2006) Article DOI: 10.1021/jm060792t BindingDB Entry DOI: 10.7270/Q26971VV
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18536 (6-[(cyclopropylmethyl)(2,2,2-trifluoroethyl)amino]...) Show SMILES FC(F)(F)CN(CC1CC1)c1ccc2[nH]c(=O)cc(c2c1)C(F)(F)F Show InChI InChI=1S/C16H14F6N2O/c17-15(18,19)8-24(7-9-1-2-9)10-3-4-13-11(5-10)12(16(20,21)22)6-14(25)23-13/h3-6,9H,1-2,7-8H2,(H,23,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	7.10	-48.4	n/a	n/a	2.80	n/a	n/a	7.4	37
Ligand Pharmaceuticals Inc.					Assay Description The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...				J Med Chem 49: 6143-6 (2006) Article DOI: 10.1021/jm060792t BindingDB Entry DOI: 10.7270/Q26971VV
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18535 (6-[ethyl(2,2,2-trifluoroethyl)amino]-4-(trifluorom...) Show SMILES CCN(CC(F)(F)F)c1ccc2[nH]c(=O)cc(c2c1)C(F)(F)F Show InChI InChI=1S/C14H12F6N2O/c1-2-22(7-13(15,16)17)8-3-4-11-9(5-8)10(14(18,19)20)6-12(23)21-11/h3-6H,2,7H2,1H3,(H,21,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	7.10	-48.4	n/a	n/a	0.400	n/a	n/a	7.4	37
Ligand Pharmaceuticals Inc.					Assay Description The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...				J Med Chem 49: 6143-6 (2006) Article DOI: 10.1021/jm060792t BindingDB Entry DOI: 10.7270/Q26971VV
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18533 (6-[ethyl(propan-2-yl)amino]-4-(trifluoromethyl)-1,...) Show SMILES CCN(C(C)C)c1ccc2[nH]c(=O)cc(c2c1)C(F)(F)F Show InChI InChI=1S/C15H17F3N2O/c1-4-20(9(2)3)10-5-6-13-11(7-10)12(15(16,17)18)8-14(21)19-13/h5-9H,4H2,1-3H3,(H,19,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	7.40	-48.3	n/a	n/a	2.20	n/a	n/a	7.4	37
Ligand Pharmaceuticals Inc.					Assay Description The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...				J Med Chem 49: 6143-6 (2006) Article DOI: 10.1021/jm060792t BindingDB Entry DOI: 10.7270/Q26971VV
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18527 (6-(propylamino)-4-(trifluoromethyl)-1,2-dihydroqui...) Show SMILES CCCNc1ccc2[nH]c(=O)cc(c2c1)C(F)(F)F Show InChI InChI=1S/C13H13F3N2O/c1-2-5-17-8-3-4-11-9(6-8)10(13(14,15)16)7-12(19)18-11/h3-4,6-7,17H,2,5H2,1H3,(H,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	54	-43.2	27.5	n/a	2.02E+3	n/a	n/a	7.4	37
Ligand Pharmaceuticals Inc.					Assay Description The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...				J Med Chem 49: 6143-6 (2006) Article DOI: 10.1021/jm060792t BindingDB Entry DOI: 10.7270/Q26971VV
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18528 (6-(propan-2-ylamino)-4-(trifluoromethyl)-1,2-dihyd...) Show SMILES CC(C)Nc1ccc2[nH]c(=O)cc(c2c1)C(F)(F)F Show InChI InChI=1S/C13H13F3N2O/c1-7(2)17-8-3-4-11-9(5-8)10(13(14,15)16)6-12(19)18-11/h3-7,17H,1-2H3,(H,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	58	-43.0	16.5	n/a	106	n/a	n/a	7.4	37
Ligand Pharmaceuticals Inc.					Assay Description The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...				J Med Chem 49: 6143-6 (2006) Article DOI: 10.1021/jm060792t BindingDB Entry DOI: 10.7270/Q26971VV
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18531 (6-(dipropylamino)-4-(trifluoromethyl)-1,2-dihydroq...) Show SMILES CCCN(CCC)c1ccc2[nH]c(=O)cc(c2c1)C(F)(F)F Show InChI InChI=1S/C16H19F3N2O/c1-3-7-21(8-4-2)11-5-6-14-12(9-11)13(16(17,18)19)10-15(22)20-14/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,20,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	64	-42.7	n/a	n/a	1.5	n/a	n/a	7.4	37
Ligand Pharmaceuticals Inc.					Assay Description The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...				J Med Chem 49: 6143-6 (2006) Article DOI: 10.1021/jm060792t BindingDB Entry DOI: 10.7270/Q26971VV
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18529 (6-(dimethylamino)-4-(trifluoromethyl)-1,2-dihydroq...) Show SMILES CN(C)c1ccc2[nH]c(=O)cc(c2c1)C(F)(F)F Show InChI InChI=1S/C12H11F3N2O/c1-17(2)7-3-4-10-8(5-7)9(12(13,14)15)6-11(18)16-10/h3-6H,1-2H3,(H,16,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	153	-40.5	34	n/a	n/a	n/a	n/a	7.4	37
Ligand Pharmaceuticals Inc.					Assay Description The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...				J Med Chem 49: 6143-6 (2006) Article DOI: 10.1021/jm060792t BindingDB Entry DOI: 10.7270/Q26971VV
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18532 (6-(dibutylamino)-4-(trifluoromethyl)-1,2-dihydroqu...) Show SMILES CCCCN(CCCC)c1ccc2[nH]c(=O)cc(c2c1)C(F)(F)F Show InChI InChI=1S/C18H23F3N2O/c1-3-5-9-23(10-6-4-2)13-7-8-16-14(11-13)15(18(19,20)21)12-17(24)22-16/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,22,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	222	-39.5	29.5	n/a	1.28E+3	n/a	n/a	7.4	37
Ligand Pharmaceuticals Inc.					Assay Description The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...				J Med Chem 49: 6143-6 (2006) Article DOI: 10.1021/jm060792t BindingDB Entry DOI: 10.7270/Q26971VV
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18526 (6-amino-4-(trifluoromethyl)-1,2-dihydroquinolin-2-...) Show SMILES Nc1ccc2[nH]c(=O)cc(c2c1)C(F)(F)F Show InChI InChI=1S/C10H7F3N2O/c11-10(12,13)7-4-9(16)15-8-2-1-5(14)3-6(7)8/h1-4H,14H2,(H,15,16)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	>1.00E+4	>-29.7	26	n/a	n/a	n/a	n/a	7.4	37
Ligand Pharmaceuticals Inc.					Assay Description The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...				J Med Chem 49: 6143-6 (2006) Article DOI: 10.1021/jm060792t BindingDB Entry DOI: 10.7270/Q26971VV
					More data for this Ligand-Target Pair