Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with all data for entry = 50047500   

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))	BDBM50171495 (CHEMBL3805318) Show SMILES CCCCCCCCCCCCNCCOc1ccc(cc1)C(=O)c1c(sc2cc(O)ccc12)-c1ccc(O)cc1 Show InChI InChI=1S/C35H43NO4S/c1-2-3-4-5-6-7-8-9-10-11-22-36-23-24-40-30-19-14-26(15-20-30)34(39)33-31-21-18-29(38)25-32(31)41-35(33)27-12-16-28(37)17-13-27/h12-21,25,36-38H,2-11,22-24H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.0900	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Health Sciences Curated by ChEMBL					Assay Description Antagonist activity at ERalpha (unknown origin) transfected in 17beta-estradiol induced-HEK293 cells assessed as inhibition of estradiol-mediated pro...				Bioorg Med Chem 24: 2914-2919 (2016) Article DOI: 10.1016/j.bmc.2016.04.068 BindingDB Entry DOI: 10.7270/Q21V5GWW
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM19441 (2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethox...) Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1 Show InChI InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2	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	0.470	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Health Sciences Curated by ChEMBL					Assay Description Displacement of Fluormone ES2 from human recombinant full length untagged-ERalpha by fluorescence polarization competition binding assay				Bioorg Med Chem 24: 2914-2919 (2016) Article DOI: 10.1016/j.bmc.2016.04.068 BindingDB Entry DOI: 10.7270/Q21V5GWW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor (Homo sapiens (Human))	BDBM50171494 (CHEMBL3806167) Show SMILES CCCCCCCCCCNCCOc1ccc(cc1)C(=O)c1c(sc2cc(O)ccc12)-c1ccc(O)cc1 Show InChI InChI=1S/C33H39NO4S/c1-2-3-4-5-6-7-8-9-20-34-21-22-38-28-17-12-24(13-18-28)32(37)31-29-19-16-27(36)23-30(29)39-33(31)25-10-14-26(35)15-11-25/h10-19,23,34-36H,2-9,20-22H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.680	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Health Sciences Curated by ChEMBL					Assay Description Antagonist activity at ERalpha (unknown origin) transfected in 17beta-estradiol induced-HEK293 cells assessed as inhibition of estradiol-mediated pro...				Bioorg Med Chem 24: 2914-2919 (2016) Article DOI: 10.1016/j.bmc.2016.04.068 BindingDB Entry DOI: 10.7270/Q21V5GWW
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50171499 (CHEMBL3805385) Show SMILES CCCCCCCCCCCCCCCCCCNCCOc1ccc(cc1)C(=O)c1c(sc2cc(O)ccc12)-c1ccc(O)cc1 Show InChI InChI=1S/C41H55NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-42-29-30-46-36-25-20-32(21-26-36)40(45)39-37-27-24-35(44)31-38(37)47-41(39)33-18-22-34(43)23-19-33/h18-27,31,42-44H,2-17,28-30H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Health Sciences Curated by ChEMBL					Assay Description Displacement of Fluormone ES2 from human recombinant full length untagged-ERalpha by fluorescence polarization competition binding assay				Bioorg Med Chem 24: 2914-2919 (2016) Article DOI: 10.1016/j.bmc.2016.04.068 BindingDB Entry DOI: 10.7270/Q21V5GWW
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50171495 (CHEMBL3805318) Show SMILES CCCCCCCCCCCCNCCOc1ccc(cc1)C(=O)c1c(sc2cc(O)ccc12)-c1ccc(O)cc1 Show InChI InChI=1S/C35H43NO4S/c1-2-3-4-5-6-7-8-9-10-11-22-36-23-24-40-30-19-14-26(15-20-30)34(39)33-31-21-18-29(38)25-32(31)41-35(33)27-12-16-28(37)17-13-27/h12-21,25,36-38H,2-11,22-24H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	5.90	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Health Sciences Curated by ChEMBL					Assay Description Displacement of Fluormone ES2 from human recombinant full length untagged-ERalpha by fluorescence polarization competition binding assay				Bioorg Med Chem 24: 2914-2919 (2016) Article DOI: 10.1016/j.bmc.2016.04.068 BindingDB Entry DOI: 10.7270/Q21V5GWW
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50171498 (CHEMBL3805025) Show SMILES CCCCCCCCCCCCCCCCNCCOc1ccc(cc1)C(=O)c1c(sc2cc(O)ccc12)-c1ccc(O)cc1 Show InChI InChI=1S/C39H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-26-40-27-28-44-34-23-18-30(19-24-34)38(43)37-35-25-22-33(42)29-36(35)45-39(37)31-16-20-32(41)21-17-31/h16-25,29,40-42H,2-15,26-28H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Health Sciences Curated by ChEMBL					Assay Description Displacement of Fluormone ES2 from human recombinant full length untagged-ERalpha by fluorescence polarization competition binding assay				Bioorg Med Chem 24: 2914-2919 (2016) Article DOI: 10.1016/j.bmc.2016.04.068 BindingDB Entry DOI: 10.7270/Q21V5GWW
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50171497 (CHEMBL3804907) Show SMILES CCCCCCCCCCCCCCNCCOc1ccc(cc1)C(=O)c1c(sc2cc(O)ccc12)-c1ccc(O)cc1 Show InChI InChI=1S/C37H47NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-24-38-25-26-42-32-21-16-28(17-22-32)36(41)35-33-23-20-31(40)27-34(33)43-37(35)29-14-18-30(39)19-15-29/h14-23,27,38-40H,2-13,24-26H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Health Sciences Curated by ChEMBL					Assay Description Displacement of Fluormone ES2 from human recombinant full length untagged-ERalpha by fluorescence polarization competition binding assay				Bioorg Med Chem 24: 2914-2919 (2016) Article DOI: 10.1016/j.bmc.2016.04.068 BindingDB Entry DOI: 10.7270/Q21V5GWW
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50171494 (CHEMBL3806167) Show SMILES CCCCCCCCCCNCCOc1ccc(cc1)C(=O)c1c(sc2cc(O)ccc12)-c1ccc(O)cc1 Show InChI InChI=1S/C33H39NO4S/c1-2-3-4-5-6-7-8-9-20-34-21-22-38-28-17-12-24(13-18-28)32(37)31-29-19-16-27(36)23-30(29)39-33(31)25-10-14-26(35)15-11-25/h10-19,23,34-36H,2-9,20-22H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Health Sciences Curated by ChEMBL					Assay Description Displacement of Fluormone ES2 from human recombinant full length untagged-ERalpha by fluorescence polarization competition binding assay				Bioorg Med Chem 24: 2914-2919 (2016) Article DOI: 10.1016/j.bmc.2016.04.068 BindingDB Entry DOI: 10.7270/Q21V5GWW
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50171493 (CHEMBL3805170) Show SMILES CCCCCCCCNCCOc1ccc(cc1)C(=O)c1c(sc2cc(O)ccc12)-c1ccc(O)cc1 Show InChI InChI=1S/C31H35NO4S/c1-2-3-4-5-6-7-18-32-19-20-36-26-15-10-22(11-16-26)30(35)29-27-17-14-25(34)21-28(27)37-31(29)23-8-12-24(33)13-9-23/h8-17,21,32-34H,2-7,18-20H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	49	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Health Sciences Curated by ChEMBL					Assay Description Displacement of Fluormone ES2 from human recombinant full length untagged-ERalpha by fluorescence polarization competition binding assay				Bioorg Med Chem 24: 2914-2919 (2016) Article DOI: 10.1016/j.bmc.2016.04.068 BindingDB Entry DOI: 10.7270/Q21V5GWW
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50171492 (CHEMBL3805921) Show SMILES CCCCCCNCCOc1ccc(cc1)C(=O)c1c(sc2cc(O)ccc12)-c1ccc(O)cc1 Show InChI InChI=1S/C29H31NO4S/c1-2-3-4-5-16-30-17-18-34-24-13-8-20(9-14-24)28(33)27-25-15-12-23(32)19-26(25)35-29(27)21-6-10-22(31)11-7-21/h6-15,19,30-32H,2-5,16-18H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	61	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Health Sciences Curated by ChEMBL					Assay Description Displacement of Fluormone ES2 from human recombinant full length untagged-ERalpha by fluorescence polarization competition binding assay				Bioorg Med Chem 24: 2914-2919 (2016) Article DOI: 10.1016/j.bmc.2016.04.068 BindingDB Entry DOI: 10.7270/Q21V5GWW
					More data for this Ligand-Target Pair