Compile Data Set for Download or QSAR

Found 106 hits with Last Name = 'wellner' and Initial = 'a'   

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
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50326694 (5-Hydroxy-2-(4-hydroxyphenyl)-1-[4-(2-piperidin-1-...) Show SMILES Oc1ccc(cc1)-c1nc2cc(O)ccc2n1Cc1ccc(OCCN2CCCCC2)cc1 Show InChI InChI=1S/C27H29N3O3/c31-22-8-6-21(7-9-22)27-28-25-18-23(32)10-13-26(25)30(27)19-20-4-11-24(12-5-20)33-17-16-29-14-2-1-3-15-29/h4-13,18,31-32H,1-3,14-17,19H2	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Freie Universit£t Berlin Curated by ChEMBL					Assay Description Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane				Bioorg Med Chem 18: 4905-16 (2010) Article DOI: 10.1016/j.bmc.2010.06.016 BindingDB Entry DOI: 10.7270/Q2JH3N6F
					More data for this Ligand-Target Pair
Growth hormone secretagogue receptor type 1 (Homo sapiens (Human))	BDBM50539662 (CHEMBL4641579) Show SMILES CCOc1cc(Cl)c(cc1-n1cccn1)C(=O)NC(=O)Nc1nc2ccc(cc2s1)S(=O)(=O)C1CCN(C)CC1 Show InChI InChI=1S/C26H27ClN6O5S2/c1-3-38-22-15-19(27)18(14-21(22)33-10-4-9-28-33)24(34)30-25(35)31-26-29-20-6-5-17(13-23(20)39-26)40(36,37)16-7-11-32(2)12-8-16/h4-6,9-10,13-16H,3,7-8,11-12H2,1-2H3,(H2,29,30,31,34,35)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of [125I]-ghrelin from human GHS-R1a stably expressed in HEK cell membrane measured after 60 mins by gamma counter method				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.126953 BindingDB Entry DOI: 10.7270/Q2125X5X
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50326692 (6-Hydroxy-2-phenyl-1-[4-(2-piperidin-1-ylethoxy)be...) Show SMILES Oc1ccc2nc(-c3ccccc3)n(Cc3ccc(OCCN4CCCCC4)cc3)c2c1 Show InChI InChI=1S/C27H29N3O2/c31-23-11-14-25-26(19-23)30(27(28-25)22-7-3-1-4-8-22)20-21-9-12-24(13-10-21)32-18-17-29-15-5-2-6-16-29/h1,3-4,7-14,19,31H,2,5-6,15-18,20H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	310	n/a	n/a	n/a	n/a	n/a	n/a
Freie Universit£t Berlin Curated by ChEMBL					Assay Description Antagonist activity at human ERalpha expressed in human MCF7 cells by luciferase reporter gene assay				Bioorg Med Chem 18: 4905-16 (2010) Article DOI: 10.1016/j.bmc.2010.06.016 BindingDB Entry DOI: 10.7270/Q2JH3N6F
					More data for this Ligand-Target Pair
Growth hormone secretagogue receptor type 1 (Homo sapiens (Human))	BDBM50539689 (CHEMBL4642043) Show SMILES CCOc1cc(Cl)c(cc1N1CCOCC1)-c1ccc(-c2nc3ccc(cc3s2)S(=O)(=O)C2CCN(C)CC2)c(=O)[nH]1 Show InChI InChI=1S/C30H33ClN4O5S2/c1-3-40-27-18-23(31)22(17-26(27)35-12-14-39-15-13-35)24-7-5-21(29(36)32-24)30-33-25-6-4-20(16-28(25)41-30)42(37,38)19-8-10-34(2)11-9-19/h4-7,16-19H,3,8-15H2,1-2H3,(H,32,36)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	460	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of [125I]-ghrelin from human GHS-R1a stably expressed in HEK cell membrane measured after 60 mins by gamma counter method				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.126953 BindingDB Entry DOI: 10.7270/Q2125X5X
					More data for this Ligand-Target Pair
Growth hormone secretagogue receptor type 1 (Homo sapiens (Human))	BDBM50539663 (CHEMBL4632411) Show SMILES CCOc1cc(Cl)c(cc1N1CCOCC1)C(=O)NC(=O)Nc1nc2ccc(CN3CCN(C)CC3)cc2s1 Show InChI InChI=1S/C27H33ClN6O4S/c1-3-38-23-16-20(28)19(15-22(23)34-10-12-37-13-11-34)25(35)30-26(36)31-27-29-21-5-4-18(14-24(21)39-27)17-33-8-6-32(2)7-9-33/h4-5,14-16H,3,6-13,17H2,1-2H3,(H2,29,30,31,35,36)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	960	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of [125I]-ghrelin from human GHS-R1a stably expressed in HEK cell membrane measured after 60 mins by gamma counter method				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.126953 BindingDB Entry DOI: 10.7270/Q2125X5X
					More data for this Ligand-Target Pair
Growth hormone secretagogue receptor type 1 (Homo sapiens (Human))	BDBM50539685 (CHEMBL4649089) Show SMILES CCOc1cc(Cl)c(cc1N1CCOCC1)-c1ccc(-c2nc3ccccc3s2)c(=O)[nH]1 Show InChI InChI=1S/C24H22ClN3O3S/c1-2-31-21-14-17(25)16(13-20(21)28-9-11-30-12-10-28)18-8-7-15(23(29)26-18)24-27-19-5-3-4-6-22(19)32-24/h3-8,13-14H,2,9-12H2,1H3,(H,26,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of [125I]-ghrelin from human GHS-R1a stably expressed in HEK cell membrane measured after 60 mins by gamma counter method				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.126953 BindingDB Entry DOI: 10.7270/Q2125X5X
					More data for this Ligand-Target Pair
Growth hormone secretagogue receptor type 1 (Homo sapiens (Human))	BDBM50539687 (CHEMBL4635089) Show SMILES CCOc1cc(Cl)c(cc1N1CCOCC1)-c1ccc(-c2nc3CCN(Cc3s2)C(=O)CO)c(=O)[nH]1 Show InChI InChI=1S/C25H27ClN4O5S/c1-2-35-21-12-17(26)16(11-20(21)29-7-9-34-10-8-29)18-4-3-15(24(33)27-18)25-28-19-5-6-30(23(32)14-31)13-22(19)36-25/h3-4,11-12,31H,2,5-10,13-14H2,1H3,(H,27,33)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of [125I]-ghrelin from human GHS-R1a stably expressed in HEK cell membrane measured after 60 mins by gamma counter method				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.126953 BindingDB Entry DOI: 10.7270/Q2125X5X
					More data for this Ligand-Target Pair
Growth hormone secretagogue receptor type 1 (Homo sapiens (Human))	BDBM50539683 (CHEMBL4635119) Show SMILES CCOc1cc(Cl)c(CNC(=O)Nc2nc3ccc(CN4CCN(C)CC4)cc3s2)cc1N1CCOCC1 Show InChI InChI=1S/C27H35ClN6O3S/c1-3-37-24-16-21(28)20(15-23(24)34-10-12-36-13-11-34)17-29-26(35)31-27-30-22-5-4-19(14-25(22)38-27)18-33-8-6-32(2)7-9-33/h4-5,14-16H,3,6-13,17-18H2,1-2H3,(H2,29,30,31,35)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>4.97E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of [125I]-ghrelin from human GHS-R1a stably expressed in HEK cell membrane measured after 60 mins by gamma counter method				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.126953 BindingDB Entry DOI: 10.7270/Q2125X5X
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50326693 (2-(4-Hydroxyphenyl)-1-[4-(2-piperidin-1-ylethoxy)b...) Show SMILES Oc1ccc(cc1)-c1nc2ccccc2n1Cc1ccc(OCCN2CCCCC2)cc1 Show InChI InChI=1S/C27H29N3O2/c31-23-12-10-22(11-13-23)27-28-25-6-2-3-7-26(25)30(27)20-21-8-14-24(15-9-21)32-19-18-29-16-4-1-5-17-29/h2-3,6-15,31H,1,4-5,16-20H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Freie Universit£t Berlin Curated by ChEMBL					Assay Description Antagonist activity at human ERalpha expressed in human MCF7 cells at 10 uM by luciferase reporter gene assay				Bioorg Med Chem 18: 4905-16 (2010) Article DOI: 10.1016/j.bmc.2010.06.016 BindingDB Entry DOI: 10.7270/Q2JH3N6F
					More data for this Ligand-Target Pair
Growth hormone secretagogue receptor type 1 (Homo sapiens (Human))	BDBM50539686 (CHEMBL4644587) Show SMILES CCOc1cc(Cl)c(cc1N1CCOCC1)-c1ncc(-c2nc3ccccc3s2)c(=O)[nH]1 Show InChI InChI=1S/C23H21ClN4O3S/c1-2-31-19-12-16(24)14(11-18(19)28-7-9-30-10-8-28)21-25-13-15(22(29)27-21)23-26-17-5-3-4-6-20(17)32-23/h3-6,11-13H,2,7-10H2,1H3,(H,25,27,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of [125I]-ghrelin from human GHS-R1a stably expressed in HEK cell membrane measured after 60 mins by gamma counter method				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.126953 BindingDB Entry DOI: 10.7270/Q2125X5X
					More data for this Ligand-Target Pair
Growth hormone secretagogue receptor type 1 (Homo sapiens (Human))	BDBM50539696 (CHEMBL4641503) Show SMILES CCOc1cc(Cl)c(cc1N1C[C@H](C)O[C@@H](C)C1)C(=O)Nc1nc2ccc(cc2s1)S(=O)(=O)CCCN1CCN(C)CC1 |r| Show InChI InChI=1S/C30H40ClN5O5S2/c1-5-40-27-17-24(31)23(16-26(27)36-18-20(2)41-21(3)19-36)29(37)33-30-32-25-8-7-22(15-28(25)42-30)43(38,39)14-6-9-35-12-10-34(4)11-13-35/h7-8,15-17,20-21H,5-6,9-14,18-19H2,1-4H3,(H,32,33,37)/t20-,21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of [125I]-ghrelin from human GHS-R1a stably expressed in HEK cell membrane measured after 60 mins by gamma counter method				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.126953 BindingDB Entry DOI: 10.7270/Q2125X5X
					More data for this Ligand-Target Pair
Growth hormone secretagogue receptor type 1 (Homo sapiens (Human))	BDBM50539690 (CHEMBL4645314) Show SMILES CCOc1cc(Cl)c(cc1N1CCOCC1)-c1ncc(-c2nc3ccc(cc3s2)S(=O)(=O)C2CCN(C)CC2)c(=O)[nH]1 Show InChI InChI=1S/C29H32ClN5O5S2/c1-3-40-25-16-22(30)20(15-24(25)35-10-12-39-13-11-35)27-31-17-21(28(36)33-27)29-32-23-5-4-19(14-26(23)41-29)42(37,38)18-6-8-34(2)9-7-18/h4-5,14-18H,3,6-13H2,1-2H3,(H,31,33,36)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of [125I]-ghrelin from human GHS-R1a stably expressed in HEK cell membrane measured after 60 mins by gamma counter method				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.126953 BindingDB Entry DOI: 10.7270/Q2125X5X
					More data for this Ligand-Target Pair
Growth hormone secretagogue receptor type 1 (Homo sapiens (Human))	BDBM50539695 (CHEMBL4649741) Show SMILES CCOc1cc(Cl)c(cc1N1CCO[C@H](C)C1)C(=O)Nc1nc2ccc(cc2s1)S(=O)(=O)CCCN1CCN(C)CC1 |r| Show InChI InChI=1S/C29H38ClN5O5S2/c1-4-39-26-18-23(30)22(17-25(26)35-13-14-40-20(2)19-35)28(36)32-29-31-24-7-6-21(16-27(24)41-29)42(37,38)15-5-8-34-11-9-33(3)10-12-34/h6-7,16-18,20H,4-5,8-15,19H2,1-3H3,(H,31,32,36)/t20-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of [125I]-ghrelin from human GHS-R1a stably expressed in HEK cell membrane measured after 60 mins by gamma counter method				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.126953 BindingDB Entry DOI: 10.7270/Q2125X5X
					More data for this Ligand-Target Pair
Growth hormone secretagogue receptor type 1 (Homo sapiens (Human))	BDBM50539697 (CHEMBL4636832) Show SMILES CCOc1cc(Cl)c(cc1N1C[C@H](C)O[C@H](C)C1)C(=O)Nc1nc2ccc(cc2s1)S(=O)(=O)CCCN1CCN(C)CC1 |r| Show InChI InChI=1S/C30H40ClN5O5S2/c1-5-40-27-17-24(31)23(16-26(27)36-18-20(2)41-21(3)19-36)29(37)33-30-32-25-8-7-22(15-28(25)42-30)43(38,39)14-6-9-35-12-10-34(4)11-13-35/h7-8,15-17,20-21H,5-6,9-14,18-19H2,1-4H3,(H,32,33,37)/t20-,21+	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of [125I]-ghrelin from human GHS-R1a stably expressed in HEK cell membrane measured after 60 mins by gamma counter method				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.126953 BindingDB Entry DOI: 10.7270/Q2125X5X
					More data for this Ligand-Target Pair
Growth hormone secretagogue receptor type 1 (Homo sapiens (Human))	BDBM50539693 (CHEMBL4646005) Show SMILES CCOc1cc(Cl)c(cc1N1CCOCC1)C(=O)Nc1nc2ccc(OC3CCN(C)CC3)cc2s1 Show InChI InChI=1S/C26H31ClN4O4S/c1-3-34-23-16-20(27)19(15-22(23)31-10-12-33-13-11-31)25(32)29-26-28-21-5-4-18(14-24(21)36-26)35-17-6-8-30(2)9-7-17/h4-5,14-17H,3,6-13H2,1-2H3,(H,28,29,32)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of [125I]-ghrelin from human GHS-R1a stably expressed in HEK cell membrane measured after 60 mins by gamma counter method				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.126953 BindingDB Entry DOI: 10.7270/Q2125X5X
					More data for this Ligand-Target Pair
Growth hormone secretagogue receptor type 1 (Homo sapiens (Human))	BDBM50539694 (CHEMBL4633635) Show SMILES CCOc1cc(Cl)c(cc1N1CCOCC1)C(=O)Nc1nc2ccc(cc2s1)S(=O)(=O)CCCN1CCN(C)CC1 Show InChI InChI=1S/C28H36ClN5O5S2/c1-3-39-25-19-22(29)21(18-24(25)34-12-14-38-15-13-34)27(35)31-28-30-23-6-5-20(17-26(23)40-28)41(36,37)16-4-7-33-10-8-32(2)9-11-33/h5-6,17-19H,3-4,7-16H2,1-2H3,(H,30,31,35)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of [125I]-ghrelin from human GHS-R1a stably expressed in HEK cell membrane measured after 60 mins by gamma counter method				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.126953 BindingDB Entry DOI: 10.7270/Q2125X5X
					More data for this Ligand-Target Pair
Growth hormone secretagogue receptor type 1 (Homo sapiens (Human))	BDBM50539684 (CHEMBL4641120) Show SMILES CCOc1cc(Cl)c(NC(=O)Nc2nc3ccc(CN4CCN(C)CC4)cc3s2)cc1N1CCOCC1 Show InChI InChI=1S/C26H33ClN6O3S/c1-3-36-23-15-19(27)21(16-22(23)33-10-12-35-13-11-33)28-25(34)30-26-29-20-5-4-18(14-24(20)37-26)17-32-8-6-31(2)7-9-32/h4-5,14-16H,3,6-13,17H2,1-2H3,(H2,28,29,30,34)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of [125I]-ghrelin from human GHS-R1a stably expressed in HEK cell membrane measured after 60 mins by gamma counter method				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.126953 BindingDB Entry DOI: 10.7270/Q2125X5X
					More data for this Ligand-Target Pair
Growth hormone secretagogue receptor type 1 (Homo sapiens (Human))	BDBM50539691 (CHEMBL4642179) Show SMILES CCOc1cc(Cl)c(cc1N1CCOCC1)C(=O)Nc1nc2ccc(CN3CCN(C)CC3)cc2s1 Show InChI InChI=1S/C26H32ClN5O3S/c1-3-35-23-16-20(27)19(15-22(23)32-10-12-34-13-11-32)25(33)29-26-28-21-5-4-18(14-24(21)36-26)17-31-8-6-30(2)7-9-31/h4-5,14-16H,3,6-13,17H2,1-2H3,(H,28,29,33)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of [125I]-ghrelin from human GHS-R1a stably expressed in HEK cell membrane measured after 60 mins by gamma counter method				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.126953 BindingDB Entry DOI: 10.7270/Q2125X5X
					More data for this Ligand-Target Pair
Growth hormone secretagogue receptor type 1 (Homo sapiens (Human))	BDBM50539698 (CHEMBL4641449) Show SMILES CCOc1cc(Cl)c(cc1N1CCOCC1)C(=O)Nc1nc2ccccc2s1 Show InChI InChI=1S/C20H20ClN3O3S/c1-2-27-17-12-14(21)13(11-16(17)24-7-9-26-10-8-24)19(25)23-20-22-15-5-3-4-6-18(15)28-20/h3-6,11-12H,2,7-10H2,1H3,(H,22,23,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of [125I]-ghrelin from human GHS-R1a stably expressed in HEK cell membrane measured after 60 mins by gamma counter method				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.126953 BindingDB Entry DOI: 10.7270/Q2125X5X
					More data for this Ligand-Target Pair
Growth hormone secretagogue receptor type 1 (Homo sapiens (Human))	BDBM50539688 (CHEMBL4638263) Show SMILES CCOc1cc(Cl)c(cc1N1CCOCC1)-c1ccc(-c2nc3CCN(Cc3s2)C(=O)COC)c(=O)[nH]1 Show InChI InChI=1S/C26H29ClN4O5S/c1-3-36-22-13-18(27)17(12-21(22)30-8-10-35-11-9-30)19-5-4-16(25(33)28-19)26-29-20-6-7-31(14-23(20)37-26)24(32)15-34-2/h4-5,12-13H,3,6-11,14-15H2,1-2H3,(H,28,33)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of [125I]-ghrelin from human GHS-R1a stably expressed in HEK cell membrane measured after 60 mins by gamma counter method				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.126953 BindingDB Entry DOI: 10.7270/Q2125X5X
					More data for this Ligand-Target Pair
Growth hormone secretagogue receptor type 1 (Homo sapiens (Human))	BDBM50539682 (CHEMBL4642413) Show SMILES CCOc1cc(Cl)c(cc1N1CCOCC1)C(=O)N(C)C(=O)Nc1nc2ccc(CN3CCN(C)CC3)cc2s1 Show InChI InChI=1S/C28H35ClN6O4S/c1-4-39-24-17-21(29)20(16-23(24)35-11-13-38-14-12-35)26(36)33(3)28(37)31-27-30-22-6-5-19(15-25(22)40-27)18-34-9-7-32(2)8-10-34/h5-6,15-17H,4,7-14,18H2,1-3H3,(H,30,31,37)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of [125I]-ghrelin from human GHS-R1a stably expressed in HEK cell membrane measured after 60 mins by gamma counter method				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.126953 BindingDB Entry DOI: 10.7270/Q2125X5X
					More data for this Ligand-Target Pair
Growth hormone secretagogue receptor type 1 (Homo sapiens (Human))	BDBM50539692 (CHEMBL4638676) Show SMILES CCOc1cc(Cl)c(cc1N1CCOCC1)C(=O)Nc1nc2ccc(cc2s1)S(=O)(=O)C1CCN(C)CC1 Show InChI InChI=1S/C26H31ClN4O5S2/c1-3-36-23-16-20(27)19(15-22(23)31-10-12-35-13-11-31)25(32)29-26-28-21-5-4-18(14-24(21)37-26)38(33,34)17-6-8-30(2)9-7-17/h4-5,14-17H,3,6-13H2,1-2H3,(H,28,29,32)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of [125I]-ghrelin from human GHS-R1a stably expressed in HEK cell membrane measured after 60 mins by gamma counter method				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.126953 BindingDB Entry DOI: 10.7270/Q2125X5X
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50398931 (CHEMBL2178798) Show SMILES Cn1c(cc(c1-c1ccc(O)cc1)-c1ccc(O)cc1)-c1ccc(O)cc1F Show InChI InChI=1S/C23H18FNO3/c1-25-22(19-11-10-18(28)12-21(19)24)13-20(14-2-6-16(26)7-3-14)23(25)15-4-8-17(27)9-5-15/h2-13,26-28H,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	24	n/a	n/a	n/a	n/a
Freie Universit£t Berlin Curated by ChEMBL					Assay Description Activation of human ERalpha expressed in human U2-OS cells by luciferase reporter gene assay relative to untreated control				J Med Chem 55: 9607-18 (2012) Article DOI: 10.1021/jm300860j BindingDB Entry DOI: 10.7270/Q2R212H2
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50398932 (CHEMBL2178797) Show SMILES CCCn1c(cc(c1-c1ccc(O)cc1F)-c1ccc(O)cc1)-c1ccc(O)cc1 |(37.4,-10.26,;37.07,-8.76,;38.21,-7.72,;37.89,-6.22,;36.48,-5.59,;36.63,-4.06,;38.14,-3.74,;38.91,-5.07,;40.44,-5.22,;41.33,-3.98,;42.86,-4.12,;43.5,-5.53,;45.03,-5.69,;42.6,-6.78,;41.07,-6.63,;40.17,-7.88,;38.76,-2.33,;40.29,-2.17,;40.91,-.76,;40,.5,;40.62,1.9,;38.46,.31,;37.85,-1.1,;35.14,-6.37,;33.8,-5.61,;32.48,-6.38,;32.47,-7.92,;31.14,-8.69,;33.81,-8.69,;35.14,-7.92,)| Show InChI InChI=1S/C25H22FNO3/c1-2-13-27-24(17-5-9-19(29)10-6-17)15-22(16-3-7-18(28)8-4-16)25(27)21-12-11-20(30)14-23(21)26/h3-12,14-15,28-30H,2,13H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	0.120	n/a	n/a	n/a	n/a
Freie Universit£t Berlin Curated by ChEMBL					Assay Description Activation of human ERalpha expressed in human U2-OS cells by luciferase reporter gene assay relative to untreated control				J Med Chem 55: 9607-18 (2012) Article DOI: 10.1021/jm300860j BindingDB Entry DOI: 10.7270/Q2R212H2
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50398933 (CHEMBL2178796) Show SMILES Cn1c(cc(c1-c1ccc(O)cc1F)-c1ccc(O)cc1)-c1ccc(O)cc1 |(23.78,-8.43,;23.45,-6.92,;22.04,-6.3,;22.2,-4.77,;23.7,-4.44,;24.48,-5.77,;26,-5.93,;26.9,-4.68,;28.43,-4.83,;29.07,-6.24,;30.6,-6.4,;28.17,-7.49,;26.63,-7.34,;25.73,-8.58,;24.32,-3.04,;25.86,-2.88,;26.48,-1.47,;25.57,-.23,;26.19,1.2,;24.03,-.4,;23.41,-1.81,;20.71,-7.08,;19.37,-6.31,;18.04,-7.09,;18.04,-8.63,;16.7,-9.4,;19.37,-9.4,;20.71,-8.63,)| Show InChI InChI=1S/C23H18FNO3/c1-25-22(15-4-8-17(27)9-5-15)13-20(14-2-6-16(26)7-3-14)23(25)19-11-10-18(28)12-21(19)24/h2-13,26-28H,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	60	n/a	n/a	n/a	n/a
Freie Universit£t Berlin Curated by ChEMBL					Assay Description Activation of human ERalpha expressed in human U2-OS cells by luciferase reporter gene assay relative to untreated control				J Med Chem 55: 9607-18 (2012) Article DOI: 10.1021/jm300860j BindingDB Entry DOI: 10.7270/Q2R212H2
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50398934 (CHEMBL2178795) Show SMILES CCCn1c(cc(c1-c1ccc(O)cc1)-c1ccc(O)cc1)-c1ccc(O)cc1 Show InChI InChI=1S/C25H23NO3/c1-2-15-26-24(18-5-11-21(28)12-6-18)16-23(17-3-9-20(27)10-4-17)25(26)19-7-13-22(29)14-8-19/h3-14,16,27-29H,2,15H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	0.400	n/a	n/a	n/a	n/a
Freie Universit£t Berlin Curated by ChEMBL					Assay Description Activation of human ERalpha expressed in human U2-OS cells by luciferase reporter gene assay relative to untreated control				J Med Chem 55: 9607-18 (2012) Article DOI: 10.1021/jm300860j BindingDB Entry DOI: 10.7270/Q2R212H2
					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	0.100	n/a	n/a	n/a	n/a
Freie Universit£t Berlin Curated by ChEMBL					Assay Description Activation of ERalpha in human MCF7/2a cells by luciferase reporter gene assay relative to untreated control				J Med Chem 55: 9607-18 (2012) Article DOI: 10.1021/jm300860j BindingDB Entry DOI: 10.7270/Q2R212H2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor (Homo sapiens (Human))	BDBM50398935 (PROPYLPYRAZOLETRIOL) Show SMILES CCCc1c(nn(c1-c1ccc(O)cc1)-c1ccc(O)cc1)-c1ccc(O)cc1 Show InChI InChI=1S/C24H22N2O3/c1-2-3-22-23(16-4-10-19(27)11-5-16)25-26(18-8-14-21(29)15-9-18)24(22)17-6-12-20(28)13-7-17/h4-15,27-29H,2-3H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	3	n/a	n/a	n/a	n/a
Freie Universit£t Berlin Curated by ChEMBL					Assay Description Activation of ERalpha in human MCF7/2a cells by luciferase reporter gene assay relative to untreated control				J Med Chem 55: 9607-18 (2012) Article DOI: 10.1021/jm300860j BindingDB Entry DOI: 10.7270/Q2R212H2
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50398936 (CHEMBL2178794) Show SMILES CCCc1c(cn(c1-c1ccc(O)cc1)-c1ccc(O)cc1)-c1ccc(O)cc1 Show InChI InChI=1S/C25H23NO3/c1-2-3-23-24(17-4-10-20(27)11-5-17)16-26(19-8-14-22(29)15-9-19)25(23)18-6-12-21(28)13-7-18/h4-16,27-29H,2-3H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	70	n/a	n/a	n/a	n/a
Freie Universit£t Berlin Curated by ChEMBL					Assay Description Activation of ERalpha in human MCF7/2a cells by luciferase reporter gene assay relative to untreated control				J Med Chem 55: 9607-18 (2012) Article DOI: 10.1021/jm300860j BindingDB Entry DOI: 10.7270/Q2R212H2
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50398937 (CHEMBL2178793) Show SMILES CCCn1c(cc(c1-c1ccc(O)cc1F)-c1ccc(O)cc1F)-c1ccc(O)cc1F |(56.08,-39.94,;55.75,-38.44,;56.89,-37.4,;56.56,-35.9,;55.15,-35.28,;55.31,-33.74,;56.81,-33.42,;57.59,-34.75,;59.12,-34.9,;60.01,-33.66,;61.54,-33.81,;62.18,-35.21,;63.71,-35.37,;61.28,-36.46,;59.75,-36.31,;58.84,-37.56,;57.44,-32.01,;58.97,-31.85,;59.59,-30.44,;58.68,-29.2,;59.3,-27.79,;57.14,-29.37,;56.53,-30.78,;55,-30.95,;53.82,-36.05,;52.48,-35.29,;51.15,-36.06,;51.15,-37.6,;49.82,-38.37,;52.48,-38.37,;53.82,-37.6,;55.16,-38.37,)| Show InChI InChI=1S/C25H20F3NO3/c1-2-9-29-24(18-7-4-15(31)11-22(18)27)13-20(17-6-3-14(30)10-21(17)26)25(29)19-8-5-16(32)12-23(19)28/h3-8,10-13,30-32H,2,9H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	23	n/a	n/a	n/a	n/a
Freie Universit£t Berlin Curated by ChEMBL					Assay Description Activation of ERalpha in human MCF7/2a cells by luciferase reporter gene assay relative to untreated control				J Med Chem 55: 9607-18 (2012) Article DOI: 10.1021/jm300860j BindingDB Entry DOI: 10.7270/Q2R212H2
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50398938 (CHEMBL2178792) Show SMILES CCCn1c(cc(c1-c1ccc(O)cc1F)-c1ccc(O)cc1)-c1ccc(O)cc1F |(39.48,-40.05,;39.15,-38.54,;40.29,-37.51,;39.96,-36,;38.56,-35.38,;38.71,-33.85,;40.22,-33.52,;40.99,-34.86,;42.52,-35.01,;43.41,-33.76,;44.94,-33.91,;45.58,-35.32,;47.11,-35.48,;44.68,-36.57,;43.15,-36.42,;42.25,-37.67,;40.84,-32.12,;42.37,-31.96,;42.99,-30.55,;42.08,-29.31,;42.7,-27.9,;40.54,-29.48,;39.93,-30.89,;37.22,-36.16,;35.88,-35.4,;34.55,-36.17,;34.55,-37.71,;33.22,-38.48,;35.89,-38.48,;37.22,-37.71,;38.56,-38.48,)| Show InChI InChI=1S/C25H21F2NO3/c1-2-11-28-24(19-9-7-17(30)12-22(19)26)14-21(15-3-5-16(29)6-4-15)25(28)20-10-8-18(31)13-23(20)27/h3-10,12-14,29-31H,2,11H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	30	n/a	n/a	n/a	n/a
Freie Universit£t Berlin Curated by ChEMBL					Assay Description Activation of ERalpha in human MCF7/2a cells by luciferase reporter gene assay relative to untreated control				J Med Chem 55: 9607-18 (2012) Article DOI: 10.1021/jm300860j BindingDB Entry DOI: 10.7270/Q2R212H2
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50398939 (CHEMBL2179257) Show SMILES Cn1c(cc(c1-c1ccc(O)cc1F)-c1ccc(O)cc1)-c1ccc(O)cc1F |(23.88,-38.17,;23.55,-36.66,;22.14,-36.04,;22.3,-34.51,;23.8,-34.18,;24.58,-35.52,;26.1,-35.67,;27,-34.42,;28.53,-34.57,;29.17,-35.98,;30.7,-36.14,;28.27,-37.23,;26.73,-37.08,;25.83,-38.32,;24.42,-32.78,;25.96,-32.62,;26.58,-31.21,;25.67,-29.97,;26.29,-28.56,;24.13,-30.14,;23.52,-31.55,;20.81,-36.82,;19.47,-36.05,;18.14,-36.83,;18.14,-38.37,;16.81,-39.14,;19.47,-39.14,;20.81,-38.37,;22.15,-39.14,)| Show InChI InChI=1S/C23H17F2NO3/c1-26-22(17-8-6-15(28)10-20(17)24)12-19(13-2-4-14(27)5-3-13)23(26)18-9-7-16(29)11-21(18)25/h2-12,27-29H,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	290	n/a	n/a	n/a	n/a
Freie Universit£t Berlin Curated by ChEMBL					Assay Description Activation of ERalpha in human MCF7/2a cells by luciferase reporter gene assay relative to untreated control				J Med Chem 55: 9607-18 (2012) Article DOI: 10.1021/jm300860j BindingDB Entry DOI: 10.7270/Q2R212H2
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50398940 (CHEMBL2179256) Show SMILES CCCn1c(cc(c1-c1ccc(O)cc1)-c1ccc(O)cc1F)-c1ccc(O)cc1 Show InChI InChI=1S/C25H22FNO3/c1-2-13-27-24(16-3-7-18(28)8-4-16)15-22(21-12-11-20(30)14-23(21)26)25(27)17-5-9-19(29)10-6-17/h3-12,14-15,28-30H,2,13H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	26	n/a	n/a	n/a	n/a
Freie Universit£t Berlin Curated by ChEMBL					Assay Description Activation of ERalpha in human MCF7/2a cells by luciferase reporter gene assay relative to untreated control				J Med Chem 55: 9607-18 (2012) Article DOI: 10.1021/jm300860j BindingDB Entry DOI: 10.7270/Q2R212H2
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50398941 (CHEMBL2179253) Show SMILES CCCn1c(cc(c1-c1ccc(O)cc1Cl)-c1ccc(O)cc1)-c1ccc(O)cc1 |(31.93,-24.98,;31.61,-23.47,;32.75,-22.44,;32.42,-20.93,;31.01,-20.31,;31.17,-18.78,;32.67,-18.45,;33.45,-19.78,;34.97,-19.94,;35.87,-18.69,;37.4,-18.84,;38.04,-20.25,;39.57,-20.4,;37.13,-21.5,;35.6,-21.34,;34.7,-22.59,;33.29,-17.05,;34.82,-16.88,;35.45,-15.48,;34.54,-14.23,;35.15,-12.82,;33,-14.41,;32.38,-15.81,;29.67,-21.09,;28.34,-20.32,;27.01,-21.09,;27.01,-22.64,;25.67,-23.41,;28.34,-23.41,;29.68,-22.64,)| Show InChI InChI=1S/C25H22ClNO3/c1-2-13-27-24(17-5-9-19(29)10-6-17)15-22(16-3-7-18(28)8-4-16)25(27)21-12-11-20(30)14-23(21)26/h3-12,14-15,28-30H,2,13H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	63	n/a	n/a	n/a	n/a
Freie Universit£t Berlin Curated by ChEMBL					Assay Description Activation of ERalpha in human MCF7/2a cells by luciferase reporter gene assay relative to untreated control				J Med Chem 55: 9607-18 (2012) Article DOI: 10.1021/jm300860j BindingDB Entry DOI: 10.7270/Q2R212H2
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50398942 (CHEMBL2179252) Show SMILES Cn1c(cc(c1-c1ccc(O)cc1Cl)-c1ccc(O)cc1)-c1ccc(O)cc1 |(16.91,-23.7,;16.58,-22.2,;15.18,-21.58,;15.33,-20.05,;16.84,-19.72,;17.61,-21.05,;19.14,-21.2,;20.03,-19.96,;21.56,-20.11,;22.2,-21.52,;23.73,-21.67,;21.3,-22.77,;19.77,-22.61,;18.87,-23.86,;17.46,-18.32,;18.99,-18.15,;19.61,-16.74,;18.7,-15.5,;19.32,-14.09,;17.16,-15.67,;16.55,-17.08,;13.84,-22.35,;12.5,-21.59,;11.17,-22.36,;11.17,-23.9,;9.84,-24.67,;12.51,-24.68,;13.84,-23.9,)| Show InChI InChI=1S/C23H18ClNO3/c1-25-22(15-4-8-17(27)9-5-15)13-20(14-2-6-16(26)7-3-14)23(25)19-11-10-18(28)12-21(19)24/h2-13,26-28H,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	600	n/a	n/a	n/a	n/a
Freie Universit£t Berlin Curated by ChEMBL					Assay Description Activation of ERalpha in human MCF7/2a cells by luciferase reporter gene assay relative to untreated control				J Med Chem 55: 9607-18 (2012) Article DOI: 10.1021/jm300860j BindingDB Entry DOI: 10.7270/Q2R212H2
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50398943 (CHEMBL2179251) Show SMILES CCCn1c(cc(c1-c1ccc(O)cc1)-c1ccc(O)cc1)-c1ccc(O)cc1F Show InChI InChI=1S/C25H22FNO3/c1-2-13-27-24(21-12-11-20(30)14-23(21)26)15-22(16-3-7-18(28)8-4-16)25(27)17-5-9-19(29)10-6-17/h3-12,14-15,28-30H,2,13H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	240	n/a	n/a	n/a	n/a
Freie Universit£t Berlin Curated by ChEMBL					Assay Description Activation of ERalpha in human MCF7/2a cells by luciferase reporter gene assay relative to untreated control				J Med Chem 55: 9607-18 (2012) Article DOI: 10.1021/jm300860j BindingDB Entry DOI: 10.7270/Q2R212H2
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50398932 (CHEMBL2178797) Show SMILES CCCn1c(cc(c1-c1ccc(O)cc1F)-c1ccc(O)cc1)-c1ccc(O)cc1 |(37.4,-10.26,;37.07,-8.76,;38.21,-7.72,;37.89,-6.22,;36.48,-5.59,;36.63,-4.06,;38.14,-3.74,;38.91,-5.07,;40.44,-5.22,;41.33,-3.98,;42.86,-4.12,;43.5,-5.53,;45.03,-5.69,;42.6,-6.78,;41.07,-6.63,;40.17,-7.88,;38.76,-2.33,;40.29,-2.17,;40.91,-.76,;40,.5,;40.62,1.9,;38.46,.31,;37.85,-1.1,;35.14,-6.37,;33.8,-5.61,;32.48,-6.38,;32.47,-7.92,;31.14,-8.69,;33.81,-8.69,;35.14,-7.92,)| Show InChI InChI=1S/C25H22FNO3/c1-2-13-27-24(17-5-9-19(29)10-6-17)15-22(16-3-7-18(28)8-4-16)25(27)21-12-11-20(30)14-23(21)26/h3-12,14-15,28-30H,2,13H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	70	n/a	n/a	n/a	n/a
Freie Universit£t Berlin Curated by ChEMBL					Assay Description Activation of ERalpha in human MCF7/2a cells by luciferase reporter gene assay relative to untreated control				J Med Chem 55: 9607-18 (2012) Article DOI: 10.1021/jm300860j BindingDB Entry DOI: 10.7270/Q2R212H2
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50398934 (CHEMBL2178795) Show SMILES CCCn1c(cc(c1-c1ccc(O)cc1)-c1ccc(O)cc1)-c1ccc(O)cc1 Show InChI InChI=1S/C25H23NO3/c1-2-15-26-24(18-5-11-21(28)12-6-18)16-23(17-3-9-20(27)10-4-17)25(26)19-7-13-22(29)14-8-19/h3-14,16,27-29H,2,15H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	50	n/a	n/a	n/a	n/a
Freie Universit£t Berlin Curated by ChEMBL					Assay Description Activation of ERalpha in human MCF7/2a cells by luciferase reporter gene assay relative to untreated control				J Med Chem 55: 9607-18 (2012) Article DOI: 10.1021/jm300860j BindingDB Entry DOI: 10.7270/Q2R212H2
					More data for this Ligand-Target Pair
Estrogen receptor beta (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	0.0100	n/a	n/a	n/a	n/a
Freie Universit£t Berlin Curated by ChEMBL					Assay Description Activation of human ERbeta expressed in human U2-OS cells by luciferase reporter gene assay relative to untreated control				J Med Chem 55: 9607-18 (2012) Article DOI: 10.1021/jm300860j BindingDB Entry DOI: 10.7270/Q2R212H2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor (Homo sapiens (Human))	BDBM50398936 (CHEMBL2178794) Show SMILES CCCc1c(cn(c1-c1ccc(O)cc1)-c1ccc(O)cc1)-c1ccc(O)cc1 Show InChI InChI=1S/C25H23NO3/c1-2-3-23-24(17-4-10-20(27)11-5-17)16-26(19-8-14-22(29)15-9-19)25(23)18-6-12-21(28)13-7-18/h4-16,27-29H,2-3H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.60	n/a	n/a	n/a	n/a
Freie Universit£t Berlin Curated by ChEMBL					Assay Description Activation of human ERalpha expressed in human U2-OS cells by luciferase reporter gene assay relative to untreated control				J Med Chem 55: 9607-18 (2012) Article DOI: 10.1021/jm300860j BindingDB Entry DOI: 10.7270/Q2R212H2
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50398937 (CHEMBL2178793) Show SMILES CCCn1c(cc(c1-c1ccc(O)cc1F)-c1ccc(O)cc1F)-c1ccc(O)cc1F |(56.08,-39.94,;55.75,-38.44,;56.89,-37.4,;56.56,-35.9,;55.15,-35.28,;55.31,-33.74,;56.81,-33.42,;57.59,-34.75,;59.12,-34.9,;60.01,-33.66,;61.54,-33.81,;62.18,-35.21,;63.71,-35.37,;61.28,-36.46,;59.75,-36.31,;58.84,-37.56,;57.44,-32.01,;58.97,-31.85,;59.59,-30.44,;58.68,-29.2,;59.3,-27.79,;57.14,-29.37,;56.53,-30.78,;55,-30.95,;53.82,-36.05,;52.48,-35.29,;51.15,-36.06,;51.15,-37.6,;49.82,-38.37,;52.48,-38.37,;53.82,-37.6,;55.16,-38.37,)| Show InChI InChI=1S/C25H20F3NO3/c1-2-9-29-24(18-7-4-15(31)11-22(18)27)13-20(17-6-3-14(30)10-21(17)26)25(29)19-8-5-16(32)12-23(19)28/h3-8,10-13,30-32H,2,9H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	0.200	n/a	n/a	n/a	n/a
Freie Universit£t Berlin Curated by ChEMBL					Assay Description Activation of human ERalpha expressed in human U2-OS cells by luciferase reporter gene assay relative to untreated control				J Med Chem 55: 9607-18 (2012) Article DOI: 10.1021/jm300860j BindingDB Entry DOI: 10.7270/Q2R212H2
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50398938 (CHEMBL2178792) Show SMILES CCCn1c(cc(c1-c1ccc(O)cc1F)-c1ccc(O)cc1)-c1ccc(O)cc1F |(39.48,-40.05,;39.15,-38.54,;40.29,-37.51,;39.96,-36,;38.56,-35.38,;38.71,-33.85,;40.22,-33.52,;40.99,-34.86,;42.52,-35.01,;43.41,-33.76,;44.94,-33.91,;45.58,-35.32,;47.11,-35.48,;44.68,-36.57,;43.15,-36.42,;42.25,-37.67,;40.84,-32.12,;42.37,-31.96,;42.99,-30.55,;42.08,-29.31,;42.7,-27.9,;40.54,-29.48,;39.93,-30.89,;37.22,-36.16,;35.88,-35.4,;34.55,-36.17,;34.55,-37.71,;33.22,-38.48,;35.89,-38.48,;37.22,-37.71,;38.56,-38.48,)| Show InChI InChI=1S/C25H21F2NO3/c1-2-11-28-24(19-9-7-17(30)12-22(19)26)14-21(15-3-5-16(29)6-4-15)25(28)20-10-8-18(31)13-23(20)27/h3-10,12-14,29-31H,2,11H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	0.270	n/a	n/a	n/a	n/a
Freie Universit£t Berlin Curated by ChEMBL					Assay Description Activation of human ERalpha expressed in human U2-OS cells by luciferase reporter gene assay relative to untreated control				J Med Chem 55: 9607-18 (2012) Article DOI: 10.1021/jm300860j BindingDB Entry DOI: 10.7270/Q2R212H2
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50398939 (CHEMBL2179257) Show SMILES Cn1c(cc(c1-c1ccc(O)cc1F)-c1ccc(O)cc1)-c1ccc(O)cc1F |(23.88,-38.17,;23.55,-36.66,;22.14,-36.04,;22.3,-34.51,;23.8,-34.18,;24.58,-35.52,;26.1,-35.67,;27,-34.42,;28.53,-34.57,;29.17,-35.98,;30.7,-36.14,;28.27,-37.23,;26.73,-37.08,;25.83,-38.32,;24.42,-32.78,;25.96,-32.62,;26.58,-31.21,;25.67,-29.97,;26.29,-28.56,;24.13,-30.14,;23.52,-31.55,;20.81,-36.82,;19.47,-36.05,;18.14,-36.83,;18.14,-38.37,;16.81,-39.14,;19.47,-39.14,;20.81,-38.37,;22.15,-39.14,)| Show InChI InChI=1S/C23H17F2NO3/c1-26-22(17-8-6-15(28)10-20(17)24)12-19(13-2-4-14(27)5-3-13)23(26)18-9-7-16(29)11-21(18)25/h2-12,27-29H,1H3	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
Freie Universit£t Berlin Curated by ChEMBL					Assay Description Activation of human ERalpha expressed in human U2-OS cells by luciferase reporter gene assay relative to untreated control				J Med Chem 55: 9607-18 (2012) Article DOI: 10.1021/jm300860j BindingDB Entry DOI: 10.7270/Q2R212H2
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50398940 (CHEMBL2179256) Show SMILES CCCn1c(cc(c1-c1ccc(O)cc1)-c1ccc(O)cc1F)-c1ccc(O)cc1 Show InChI InChI=1S/C25H22FNO3/c1-2-13-27-24(16-3-7-18(28)8-4-16)15-22(21-12-11-20(30)14-23(21)26)25(27)17-5-9-19(29)10-6-17/h3-12,14-15,28-30H,2,13H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	0.840	n/a	n/a	n/a	n/a
Freie Universit£t Berlin Curated by ChEMBL					Assay Description Activation of human ERalpha expressed in human U2-OS cells by luciferase reporter gene assay relative to untreated control				J Med Chem 55: 9607-18 (2012) Article DOI: 10.1021/jm300860j BindingDB Entry DOI: 10.7270/Q2R212H2
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50398944 (CHEMBL2179255) Show SMILES CCCn1c(cc(c1-c1ccc(O)cc1)-c1ccc(O)cc1)-c1ccc(O)cc1Cl Show InChI InChI=1S/C25H22ClNO3/c1-2-13-27-24(21-12-11-20(30)14-23(21)26)15-22(16-3-7-18(28)8-4-16)25(27)17-5-9-19(29)10-6-17/h3-12,14-15,28-30H,2,13H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	47	n/a	n/a	n/a	n/a
Freie Universit£t Berlin Curated by ChEMBL					Assay Description Activation of human ERalpha expressed in human U2-OS cells by luciferase reporter gene assay relative to untreated control				J Med Chem 55: 9607-18 (2012) Article DOI: 10.1021/jm300860j BindingDB Entry DOI: 10.7270/Q2R212H2
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50398945 (CHEMBL2179254) Show SMILES Cn1c(cc(c1-c1ccc(O)cc1)-c1ccc(O)cc1)-c1ccc(O)cc1Cl Show InChI InChI=1S/C23H18ClNO3/c1-25-22(19-11-10-18(28)12-21(19)24)13-20(14-2-6-16(26)7-3-14)23(25)15-4-8-17(27)9-5-15/h2-13,26-28H,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	100	n/a	n/a	n/a	n/a
Freie Universit£t Berlin Curated by ChEMBL					Assay Description Activation of human ERalpha expressed in human U2-OS cells by luciferase reporter gene assay relative to untreated control				J Med Chem 55: 9607-18 (2012) Article DOI: 10.1021/jm300860j BindingDB Entry DOI: 10.7270/Q2R212H2
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50398941 (CHEMBL2179253) Show SMILES CCCn1c(cc(c1-c1ccc(O)cc1Cl)-c1ccc(O)cc1)-c1ccc(O)cc1 |(31.93,-24.98,;31.61,-23.47,;32.75,-22.44,;32.42,-20.93,;31.01,-20.31,;31.17,-18.78,;32.67,-18.45,;33.45,-19.78,;34.97,-19.94,;35.87,-18.69,;37.4,-18.84,;38.04,-20.25,;39.57,-20.4,;37.13,-21.5,;35.6,-21.34,;34.7,-22.59,;33.29,-17.05,;34.82,-16.88,;35.45,-15.48,;34.54,-14.23,;35.15,-12.82,;33,-14.41,;32.38,-15.81,;29.67,-21.09,;28.34,-20.32,;27.01,-21.09,;27.01,-22.64,;25.67,-23.41,;28.34,-23.41,;29.68,-22.64,)| Show InChI InChI=1S/C25H22ClNO3/c1-2-13-27-24(17-5-9-19(29)10-6-17)15-22(16-3-7-18(28)8-4-16)25(27)21-12-11-20(30)14-23(21)26/h3-12,14-15,28-30H,2,13H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	0.310	n/a	n/a	n/a	n/a
Freie Universit£t Berlin Curated by ChEMBL					Assay Description Activation of human ERalpha expressed in human U2-OS cells by luciferase reporter gene assay relative to untreated control				J Med Chem 55: 9607-18 (2012) Article DOI: 10.1021/jm300860j BindingDB Entry DOI: 10.7270/Q2R212H2
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50398942 (CHEMBL2179252) Show SMILES Cn1c(cc(c1-c1ccc(O)cc1Cl)-c1ccc(O)cc1)-c1ccc(O)cc1 |(16.91,-23.7,;16.58,-22.2,;15.18,-21.58,;15.33,-20.05,;16.84,-19.72,;17.61,-21.05,;19.14,-21.2,;20.03,-19.96,;21.56,-20.11,;22.2,-21.52,;23.73,-21.67,;21.3,-22.77,;19.77,-22.61,;18.87,-23.86,;17.46,-18.32,;18.99,-18.15,;19.61,-16.74,;18.7,-15.5,;19.32,-14.09,;17.16,-15.67,;16.55,-17.08,;13.84,-22.35,;12.5,-21.59,;11.17,-22.36,;11.17,-23.9,;9.84,-24.67,;12.51,-24.68,;13.84,-23.9,)| Show InChI InChI=1S/C23H18ClNO3/c1-25-22(15-4-8-17(27)9-5-15)13-20(14-2-6-16(26)7-3-14)23(25)19-11-10-18(28)12-21(19)24/h2-13,26-28H,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	16	n/a	n/a	n/a	n/a
Freie Universit£t Berlin Curated by ChEMBL					Assay Description Activation of human ERalpha expressed in human U2-OS cells by luciferase reporter gene assay relative to untreated control				J Med Chem 55: 9607-18 (2012) Article DOI: 10.1021/jm300860j BindingDB Entry DOI: 10.7270/Q2R212H2
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50398943 (CHEMBL2179251) Show SMILES CCCn1c(cc(c1-c1ccc(O)cc1)-c1ccc(O)cc1)-c1ccc(O)cc1F Show InChI InChI=1S/C25H22FNO3/c1-2-13-27-24(21-12-11-20(30)14-23(21)26)15-22(16-3-7-18(28)8-4-16)25(27)17-5-9-19(29)10-6-17/h3-12,14-15,28-30H,2,13H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	0.670	n/a	n/a	n/a	n/a
Freie Universit£t Berlin Curated by ChEMBL					Assay Description Activation of human ERalpha expressed in human U2-OS cells by luciferase reporter gene assay relative to untreated control				J Med Chem 55: 9607-18 (2012) Article DOI: 10.1021/jm300860j BindingDB Entry DOI: 10.7270/Q2R212H2
					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	0.00400	n/a	n/a	n/a	n/a
Freie Universit£t Berlin Curated by ChEMBL					Assay Description Activation of human ERalpha expressed in human U2-OS cells by luciferase reporter gene assay relative to untreated control				J Med Chem 55: 9607-18 (2012) Article DOI: 10.1021/jm300860j BindingDB Entry DOI: 10.7270/Q2R212H2
					More data for this Ligand-Target Pair				3D Structure (crystal)

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