Compile Data Set for Download or QSAR

Found 17 hits Enz. Inhib. hit(s) with all data for assayid = 3 entry = 50042626   

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))	BDBM50428553 (CHEMBL2337511) Show SMILES CNC(=O)c1ccc(cc1)[C@]1(O)CCN([C@H]1C)c1ccc(C#N)c(Cl)c1 |r| Show InChI InChI=1S/C20H20ClN3O2/c1-13-20(26,16-6-3-14(4-7-16)19(25)23-2)9-10-24(13)17-8-5-15(12-22)18(21)11-17/h3-8,11,13,26H,9-10H2,1-2H3,(H,23,25)/t13-,20-/m0/s1	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	8.60	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Ltd Curated by ChEMBL					Assay Description Antagonist activity at wild type Androgen receptor (unknown origin) expressed in human Cos-7 cells co-expressing pGL3-MMTV-luc vector assessed as luc...				Bioorg Med Chem 21: 70-83 (2012) Article DOI: 10.1016/j.bmc.2012.11.001 BindingDB Entry DOI: 10.7270/Q2QC04VS
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM50428548 (CHEMBL2337516) Show SMILES C[C@@H]1N(CC[C@@]1(O)c1ccc(nc1)N1CCCC1=O)c1ccc(C#N)c(Cl)c1 |r| Show InChI InChI=1S/C21H21ClN4O2/c1-14-21(28,8-10-25(14)17-6-4-15(12-23)18(22)11-17)16-5-7-19(24-13-16)26-9-2-3-20(26)27/h4-7,11,13-14,28H,2-3,8-10H2,1H3/t14-,21-/m0/s1	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	11	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Ltd Curated by ChEMBL					Assay Description Antagonist activity at wild type Androgen receptor (unknown origin) expressed in human Cos-7 cells co-expressing pGL3-MMTV-luc vector assessed as luc...				Bioorg Med Chem 21: 70-83 (2012) Article DOI: 10.1016/j.bmc.2012.11.001 BindingDB Entry DOI: 10.7270/Q2QC04VS
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM50428555 (CHEMBL2337509) Show SMILES C[C@@H]1N(CC[C@@]1(O)c1ccc(F)cc1)c1ccc(C#N)c(Cl)c1 |r| Show InChI InChI=1S/C18H16ClFN2O/c1-12-18(23,14-3-5-15(20)6-4-14)8-9-22(12)16-7-2-13(11-21)17(19)10-16/h2-7,10,12,23H,8-9H2,1H3/t12-,18-/m0/s1	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	17	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Ltd Curated by ChEMBL					Assay Description Antagonist activity at wild type Androgen receptor (unknown origin) expressed in human Cos-7 cells co-expressing pGL3-MMTV-luc vector assessed as luc...				Bioorg Med Chem 21: 70-83 (2012) Article DOI: 10.1016/j.bmc.2012.11.001 BindingDB Entry DOI: 10.7270/Q2QC04VS
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM50428554 (CHEMBL2337510) Show SMILES C[C@@H]1N(CC[C@@]1(O)c1ccc(cc1)C(N)=O)c1ccc(C#N)c(Cl)c1 |r| Show InChI InChI=1S/C19H18ClN3O2/c1-12-19(25,15-5-2-13(3-6-15)18(22)24)8-9-23(12)16-7-4-14(11-21)17(20)10-16/h2-7,10,12,25H,8-9H2,1H3,(H2,22,24)/t12-,19-/m0/s1	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	17	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Ltd Curated by ChEMBL					Assay Description Antagonist activity at wild type Androgen receptor (unknown origin) expressed in human Cos-7 cells co-expressing pGL3-MMTV-luc vector assessed as luc...				Bioorg Med Chem 21: 70-83 (2012) Article DOI: 10.1016/j.bmc.2012.11.001 BindingDB Entry DOI: 10.7270/Q2QC04VS
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM50428551 (CHEMBL2337513) Show SMILES CNC(=O)c1ccc(cn1)[C@]1(O)CCN([C@H]1C)c1ccc(C#N)c(Cl)c1 |r| Show InChI InChI=1S/C19H19ClN4O2/c1-12-19(26,14-4-6-17(23-11-14)18(25)22-2)7-8-24(12)15-5-3-13(10-21)16(20)9-15/h3-6,9,11-12,26H,7-8H2,1-2H3,(H,22,25)/t12-,19-/m0/s1	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	25	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Ltd Curated by ChEMBL					Assay Description Antagonist activity at wild type Androgen receptor (unknown origin) expressed in human Cos-7 cells co-expressing pGL3-MMTV-luc vector assessed as luc...				Bioorg Med Chem 21: 70-83 (2012) Article DOI: 10.1016/j.bmc.2012.11.001 BindingDB Entry DOI: 10.7270/Q2QC04VS
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM50428547 (CHEMBL2337517) Show SMILES CNC(=O)c1ccc(cn1)[C@]1(O)CCN([C@H]1C)c1ccc(C#N)c(OC)c1 |r| Show InChI InChI=1S/C20H22N4O3/c1-13-20(26,15-5-7-17(23-12-15)19(25)22-2)8-9-24(13)16-6-4-14(11-21)18(10-16)27-3/h4-7,10,12-13,26H,8-9H2,1-3H3,(H,22,25)/t13-,20-/m0/s1	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	62	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Ltd Curated by ChEMBL					Assay Description Antagonist activity at wild type Androgen receptor (unknown origin) expressed in human Cos-7 cells co-expressing pGL3-MMTV-luc vector assessed as luc...				Bioorg Med Chem 21: 70-83 (2012) Article DOI: 10.1016/j.bmc.2012.11.001 BindingDB Entry DOI: 10.7270/Q2QC04VS
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM50428556 (CHEMBL2337508) Show SMILES OC1(CCN(C1)c1ccc(C#N)c(Cl)c1)c1ccc(F)cc1 Show InChI InChI=1S/C17H14ClFN2O/c18-16-9-15(6-1-12(16)10-20)21-8-7-17(22,11-21)13-2-4-14(19)5-3-13/h1-6,9,22H,7-8,11H2	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	68	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Ltd Curated by ChEMBL					Assay Description Antagonist activity at wild type Androgen receptor (unknown origin) expressed in human Cos-7 cells co-expressing pGL3-MMTV-luc vector assessed as luc...				Bioorg Med Chem 21: 70-83 (2012) Article DOI: 10.1016/j.bmc.2012.11.001 BindingDB Entry DOI: 10.7270/Q2QC04VS
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM50428559 (CHEMBL2337506) Show SMILES OC1CCN(C1)c1ccc(C#N)c(Cl)c1 Show InChI InChI=1S/C11H11ClN2O/c12-11-5-9(2-1-8(11)6-13)14-4-3-10(15)7-14/h1-2,5,10,15H,3-4,7H2	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	82	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Ltd Curated by ChEMBL					Assay Description Antagonist activity at wild type Androgen receptor (unknown origin) expressed in human Cos-7 cells co-expressing pGL3-MMTV-luc vector assessed as luc...				Bioorg Med Chem 21: 70-83 (2012) Article DOI: 10.1016/j.bmc.2012.11.001 BindingDB Entry DOI: 10.7270/Q2QC04VS
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM50428552 (CHEMBL2337512) Show SMILES CNC(=O)c1ccc(nc1)[C@]1(O)CCN([C@H]1C)c1ccc(C#N)c(Cl)c1 |r| Show InChI InChI=1S/C19H19ClN4O2/c1-12-19(26,17-6-4-14(11-23-17)18(25)22-2)7-8-24(12)15-5-3-13(10-21)16(20)9-15/h3-6,9,11-12,26H,7-8H2,1-2H3,(H,22,25)/t12-,19-/m0/s1	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	120	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Ltd Curated by ChEMBL					Assay Description Antagonist activity at wild type Androgen receptor (unknown origin) expressed in human Cos-7 cells co-expressing pGL3-MMTV-luc vector assessed as luc...				Bioorg Med Chem 21: 70-83 (2012) Article DOI: 10.1016/j.bmc.2012.11.001 BindingDB Entry DOI: 10.7270/Q2QC04VS
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM50428545 (CHEMBL2337519) Show SMILES CNC(=O)c1ccc(cn1)[C@]1(O)CCN([C@H]1C)c1ccc(C#N)c(F)c1 |r| Show InChI InChI=1S/C19H19FN4O2/c1-12-19(26,14-4-6-17(23-11-14)18(25)22-2)7-8-24(12)15-5-3-13(10-21)16(20)9-15/h3-6,9,11-12,26H,7-8H2,1-2H3,(H,22,25)/t12-,19-/m0/s1	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	290	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Ltd Curated by ChEMBL					Assay Description Antagonist activity at wild type Androgen receptor (unknown origin) expressed in human Cos-7 cells co-expressing pGL3-MMTV-luc vector assessed as luc...				Bioorg Med Chem 21: 70-83 (2012) Article DOI: 10.1016/j.bmc.2012.11.001 BindingDB Entry DOI: 10.7270/Q2QC04VS
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18525 (Bicalutamide | CHEMBL409 | N-[4-cyano-3-(trifluoro...) Show SMILES CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F Show InChI InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	330	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Ltd Curated by ChEMBL					Assay Description Antagonist activity at wild type Androgen receptor (unknown origin) expressed in human Cos-7 cells co-expressing pGL3-MMTV-luc vector assessed as luc...				Bioorg Med Chem 21: 70-83 (2012) Article DOI: 10.1016/j.bmc.2012.11.001 BindingDB Entry DOI: 10.7270/Q2QC04VS
					More data for this Ligand-Target Pair				3D Structure (crystal)
Androgen receptor (Homo sapiens (Human))	BDBM50428557 (CHEMBL2337507) Show SMILES OC1(CCN(C1)c1ccc(C#N)c(Cl)c1)c1ccccc1 Show InChI InChI=1S/C17H15ClN2O/c18-16-10-15(7-6-13(16)11-19)20-9-8-17(21,12-20)14-4-2-1-3-5-14/h1-7,10,21H,8-9,12H2	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	380	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Ltd Curated by ChEMBL					Assay Description Antagonist activity at wild type Androgen receptor (unknown origin) expressed in human Cos-7 cells co-expressing pGL3-MMTV-luc vector assessed as luc...				Bioorg Med Chem 21: 70-83 (2012) Article DOI: 10.1016/j.bmc.2012.11.001 BindingDB Entry DOI: 10.7270/Q2QC04VS
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM50428546 (CHEMBL2337518) Show SMILES CNC(=O)c1ccc(cn1)[C@]1(O)CCN([C@H]1C)c1ccc(cc1)C#N |r| Show InChI InChI=1S/C19H20N4O2/c1-13-19(25,15-5-8-17(22-12-15)18(24)21-2)9-10-23(13)16-6-3-14(11-20)4-7-16/h3-8,12-13,25H,9-10H2,1-2H3,(H,21,24)/t13-,19-/m0/s1	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	400	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Ltd Curated by ChEMBL					Assay Description Antagonist activity at wild type Androgen receptor (unknown origin) expressed in human Cos-7 cells co-expressing pGL3-MMTV-luc vector assessed as luc...				Bioorg Med Chem 21: 70-83 (2012) Article DOI: 10.1016/j.bmc.2012.11.001 BindingDB Entry DOI: 10.7270/Q2QC04VS
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM50428558 (CHEMBL2337505) Show SMILES OC1(Cc2ccccc2)CCN(C1)c1ccc(C#N)c(Cl)c1 Show InChI InChI=1S/C18H17ClN2O/c19-17-10-16(7-6-15(17)12-20)21-9-8-18(22,13-21)11-14-4-2-1-3-5-14/h1-7,10,22H,8-9,11,13H2	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+3	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Ltd Curated by ChEMBL					Assay Description Antagonist activity at wild type Androgen receptor (unknown origin) expressed in human Cos-7 cells co-expressing pGL3-MMTV-luc vector assessed as luc...				Bioorg Med Chem 21: 70-83 (2012) Article DOI: 10.1016/j.bmc.2012.11.001 BindingDB Entry DOI: 10.7270/Q2QC04VS
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM50428550 (CHEMBL2337514) Show SMILES C[C@@H]1N(CC[C@@]1(O)c1ccc(nc1)C(=O)N(C)C)c1ccc(C#N)c(Cl)c1 |r| Show InChI InChI=1S/C20H21ClN4O2/c1-13-20(27,15-5-7-18(23-12-15)19(26)24(2)3)8-9-25(13)16-6-4-14(11-22)17(21)10-16/h4-7,10,12-13,27H,8-9H2,1-3H3/t13-,20-/m0/s1	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	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Ltd Curated by ChEMBL					Assay Description Antagonist activity at wild type Androgen receptor (unknown origin) expressed in human Cos-7 cells co-expressing pGL3-MMTV-luc vector assessed as luc...				Bioorg Med Chem 21: 70-83 (2012) Article DOI: 10.1016/j.bmc.2012.11.001 BindingDB Entry DOI: 10.7270/Q2QC04VS
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM50428549 (CHEMBL2337515) Show SMILES CNC(=O)c1ccc(cn1)[C@@]1(O)CCN([C@@H]1C)c1ccc(C#N)c(Cl)c1 |r| Show InChI InChI=1S/C19H19ClN4O2/c1-12-19(26,14-4-6-17(23-11-14)18(25)22-2)7-8-24(12)15-5-3-13(10-21)16(20)9-15/h3-6,9,11-12,26H,7-8H2,1-2H3,(H,22,25)/t12-,19-/m1/s1	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	6.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Ltd Curated by ChEMBL					Assay Description Antagonist activity at wild type Androgen receptor (unknown origin) expressed in human Cos-7 cells co-expressing pGL3-MMTV-luc vector assessed as luc...				Bioorg Med Chem 21: 70-83 (2012) Article DOI: 10.1016/j.bmc.2012.11.001 BindingDB Entry DOI: 10.7270/Q2QC04VS
					More data for this Ligand-Target Pair
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	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Ltd Curated by ChEMBL					Assay Description Antagonist activity at wild type Androgen receptor (unknown origin) expressed in human Cos-7 cells co-expressing pGL3-MMTV-luc vector assessed as luc...				Bioorg Med Chem 21: 70-83 (2012) Article DOI: 10.1016/j.bmc.2012.11.001 BindingDB Entry DOI: 10.7270/Q2QC04VS
					More data for this Ligand-Target Pair				3D Structure (crystal)