Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with all data for entry = 50041363   

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
Estrogen receptor (Homo sapiens (Human))	BDBM50409897 (CHEMBL174131) Show SMILES N[C@@H]([C@@H](N)c1ccc(O)cc1Cl)c1ccc(O)cc1Cl Show InChI InChI=1S/C14H14Cl2N2O2/c15-11-5-7(19)1-3-9(11)13(17)14(18)10-4-2-8(20)6-12(10)16/h1-6,13-14,19-20H,17-18H2/t13-,14+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.50E+3	n/a	n/a	n/a	n/a
Free University of Berlin Curated by ChEMBL					Assay Description Concentration required to activate luciferase expression in MCF-7-2a cells				J Med Chem 47: 915-27 (2004) Article DOI: 10.1021/jm0309809 BindingDB Entry DOI: 10.7270/Q2BP041Q
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50116387 (2-Chloro-4-[5-(2-chloro-4-hydroxy-phenyl)-4,5-dihy...) Show SMILES Oc1ccc([C@H]2NC=N[C@H]2c2ccc(O)cc2Cl)c(Cl)c1 |r,c:7| Show InChI InChI=1S/C15H12Cl2N2O2/c16-12-5-8(20)1-3-10(12)14-15(19-7-18-14)11-4-2-9(21)6-13(11)17/h1-7,14-15,20-21H,(H,18,19)/t14-,15+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	380	n/a	n/a	n/a	n/a
Free University of Berlin Curated by ChEMBL					Assay Description Concentration required to activate luciferase expression in MCF-7-2a cells				J Med Chem 47: 915-27 (2004) Article DOI: 10.1021/jm0309809 BindingDB Entry DOI: 10.7270/Q2BP041Q
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50409898 (CHEMBL369247) Show SMILES CN1C=N[C@H]([C@H]1c1ccc(O)cc1Cl)c1ccc(O)cc1Cl |c:2| Show InChI InChI=1S/C16H14Cl2N2O2/c1-20-8-19-15(11-4-2-9(21)6-13(11)17)16(20)12-5-3-10(22)7-14(12)18/h2-8,15-16,21-22H,1H3/t15-,16+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	300	n/a	n/a	n/a	n/a
Free University of Berlin Curated by ChEMBL					Assay Description Concentration required to activate luciferase expression in MCF-7-2a cells				J Med Chem 47: 915-27 (2004) Article DOI: 10.1021/jm0309809 BindingDB Entry DOI: 10.7270/Q2BP041Q
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50409899 (CHEMBL355432) Show SMILES CN1C=[N+](C)[C@H]([C@H]1c1ccc(O)cc1Cl)c1ccc(O)cc1Cl |t:2| Show InChI InChI=1S/C17H16Cl2N2O2/c1-20-9-21(2)17(13-6-4-11(23)8-15(13)19)16(20)12-5-3-10(22)7-14(12)18/h3-9,16-17H,1-2H3,(H-,22,23)/p+1/t16-,17+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	780	n/a	n/a	n/a	n/a
Free University of Berlin Curated by ChEMBL					Assay Description Concentration required to activate luciferase expression in MCF-7-2a cells				J Med Chem 47: 915-27 (2004) Article DOI: 10.1021/jm0309809 BindingDB Entry DOI: 10.7270/Q2BP041Q
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50409900 (CHEMBL173270) Show SMILES CCCN1C=N[C@H]([C@H]1c1ccc(O)cc1Cl)c1ccc(O)cc1Cl |c:4| Show InChI InChI=1S/C18H18Cl2N2O2/c1-2-7-22-10-21-17(13-5-3-11(23)8-15(13)19)18(22)14-6-4-12(24)9-16(14)20/h3-6,8-10,17-18,23-24H,2,7H2,1H3/t17-,18+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	150	n/a	n/a	n/a	n/a
Free University of Berlin Curated by ChEMBL					Assay Description Concentration required to activate luciferase expression in MCF-7-2a cells				J Med Chem 47: 915-27 (2004) Article DOI: 10.1021/jm0309809 BindingDB Entry DOI: 10.7270/Q2BP041Q
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50409905 (CHEMBL354219) Show SMILES N[C@@H]([C@@H](NC=O)c1ccc(O)cc1Cl)c1ccc(O)cc1Cl Show InChI InChI=1S/C15H14Cl2N2O3/c16-12-5-8(21)1-3-10(12)14(18)15(19-7-20)11-4-2-9(22)6-13(11)17/h1-7,14-15,21-22H,18H2,(H,19,20)/t14-,15+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a
Free University of Berlin Curated by ChEMBL					Assay Description Concentration required to activate luciferase expression in MCF-7-2a cells				J Med Chem 47: 915-27 (2004) Article DOI: 10.1021/jm0309809 BindingDB Entry DOI: 10.7270/Q2BP041Q
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM17292 ((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...) Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H] Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	0.0800	n/a	n/a	n/a	n/a
Free University of Berlin Curated by ChEMBL					Assay Description Concentration required to activate luciferase expression in MCF-7-2a cells				J Med Chem 47: 915-27 (2004) Article DOI: 10.1021/jm0309809 BindingDB Entry DOI: 10.7270/Q2BP041Q
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor (Homo sapiens (Human))	BDBM50409902 (CHEMBL174256) Show SMILES CCN1C=N[C@H]([C@H]1c1ccc(O)cc1Cl)c1ccc(O)cc1Cl |c:3| Show InChI InChI=1S/C17H16Cl2N2O2/c1-2-21-9-20-16(12-5-3-10(22)7-14(12)18)17(21)13-6-4-11(23)8-15(13)19/h3-9,16-17,22-23H,2H2,1H3/t16-,17+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	15	n/a	n/a	n/a	n/a
Free University of Berlin Curated by ChEMBL					Assay Description Concentration required to activate luciferase expression in MCF-7-2a cells				J Med Chem 47: 915-27 (2004) Article DOI: 10.1021/jm0309809 BindingDB Entry DOI: 10.7270/Q2BP041Q
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50409903 (CHEMBL61810) Show SMILES Oc1ccc([C@H]2NC=N[C@H]2c2c(Cl)cc(O)cc2Cl)c(Cl)c1 |c:7| Show InChI InChI=1S/C15H11Cl3N2O2/c16-10-3-7(21)1-2-9(10)14-15(20-6-19-14)13-11(17)4-8(22)5-12(13)18/h1-6,14-15,21-22H,(H,19,20)/t14-,15+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	65	n/a	n/a	n/a	n/a
Free University of Berlin Curated by ChEMBL					Assay Description Concentration required to activate luciferase expression in MCF-7-2a cells				J Med Chem 47: 915-27 (2004) Article DOI: 10.1021/jm0309809 BindingDB Entry DOI: 10.7270/Q2BP041Q
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50409904 (CHEMBL366636) Show SMILES CC1=N[C@H]([C@H](N1)c1ccc(O)cc1Cl)c1c(Cl)cc(O)cc1Cl |t:1| Show InChI InChI=1S/C16H13Cl3N2O2/c1-7-20-15(10-3-2-8(22)4-11(10)17)16(21-7)14-12(18)5-9(23)6-13(14)19/h2-6,15-16,22-23H,1H3,(H,20,21)/t15-,16+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a
Free University of Berlin Curated by ChEMBL					Assay Description Concentration required to activate luciferase expression in MCF-7-2a cells				J Med Chem 47: 915-27 (2004) Article DOI: 10.1021/jm0309809 BindingDB Entry DOI: 10.7270/Q2BP041Q
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50409901 (CHEMBL355229) Show SMILES CCN1C=[N+](CC)[C@H]([C@H]1c1ccc(O)cc1Cl)c1ccc(O)cc1Cl |t:3| Show InChI InChI=1S/C19H20Cl2N2O2/c1-3-22-11-23(4-2)19(15-8-6-13(25)10-17(15)21)18(22)14-7-5-12(24)9-16(14)20/h5-11,18-19H,3-4H2,1-2H3,(H-,24,25)/p+1/t18-,19+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	500	n/a	n/a	n/a	n/a
Free University of Berlin Curated by ChEMBL					Assay Description Concentration required to activate luciferase expression in MCF-7-2a cells				J Med Chem 47: 915-27 (2004) Article DOI: 10.1021/jm0309809 BindingDB Entry DOI: 10.7270/Q2BP041Q
					More data for this Ligand-Target Pair