Compile Data Set for Download or QSAR

Found 34 hits Enz. Inhib. hit(s) with all data for entry = 50014954   

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))	BDBM50149491 ((2S,3R)-2-{4-[(3aS,6aR)-2-(Hexahydro-cyclopenta[c]...) Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2C[C@@H]3CCC[C@@H]3C2)cc1 Show InChI InChI=1S/C29H31NO4S/c31-23-8-4-20(5-9-23)29-28(34-26-13-10-24(32)16-27(26)35-29)19-6-11-25(12-7-19)33-15-14-30-17-21-2-1-3-22(21)18-30/h4-13,16,21-22,28-29,31-32H,1-3,14-15,17-18H2/t21-,22+,28-,29+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding potency for human ER alpha				Bioorg Med Chem Lett 14: 3861-4 (2004) Article DOI: 10.1016/j.bmcl.2004.05.074 BindingDB Entry DOI: 10.7270/Q2C24VW7
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50149496 ((2S,3R)-2-{4-[2-(2-Aza-spiro[3.3]hept-2-yl)-ethoxy...) Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CC3(CCC3)C2)cc1 Show InChI InChI=1S/C28H29NO4S/c30-21-6-2-20(3-7-21)27-26(33-24-11-8-22(31)16-25(24)34-27)19-4-9-23(10-5-19)32-15-14-29-17-28(18-29)12-1-13-28/h2-11,16,26-27,30-31H,1,12-15,17-18H2/t26-,27+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding potency for human ER alpha				Bioorg Med Chem Lett 14: 3861-4 (2004) Article DOI: 10.1016/j.bmcl.2004.05.074 BindingDB Entry DOI: 10.7270/Q2C24VW7
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50149488 ((2S,3R)-2-{4-[(R)-2-(2-Aza-bicyclo[3.1.0]hex-2-yl)...) Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CC[C@@H]3C[C@H]23)cc1 Show InChI InChI=1S/C27H27NO4S/c29-20-5-1-18(2-6-20)27-26(32-24-10-7-21(30)16-25(24)33-27)17-3-8-22(9-4-17)31-14-13-28-12-11-19-15-23(19)28/h1-10,16,19,23,26-27,29-30H,11-15H2/t19-,23+,26+,27-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding potency for human ER alpha				Bioorg Med Chem Lett 14: 3861-4 (2004) Article DOI: 10.1016/j.bmcl.2004.05.074 BindingDB Entry DOI: 10.7270/Q2C24VW7
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50149493 ((2S,3R)-2-{4-[2-(9-Aza-bicyclo[3.3.1]non-9-yl)-eth...) Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2C3CCCC2CCC3)cc1 |THB:24:25:28.27.29:32.33.31| Show InChI InChI=1S/C30H33NO4S/c32-24-11-7-21(8-12-24)30-29(35-27-16-13-25(33)19-28(27)36-30)20-9-14-26(15-10-20)34-18-17-31-22-3-1-4-23(31)6-2-5-22/h7-16,19,22-23,29-30,32-33H,1-6,17-18H2/t22?,23?,29-,30+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding potency for human ER alpha				Bioorg Med Chem Lett 14: 3861-4 (2004) Article DOI: 10.1016/j.bmcl.2004.05.074 BindingDB Entry DOI: 10.7270/Q2C24VW7
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50149492 ((2S,3R)-2-{4-[(1R,5S)-2-(2-Aza-bicyclo[3.1.0]hex-2...) Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CC[C@H]3C[C@@H]23)cc1 Show InChI InChI=1S/C27H27NO4S/c29-20-5-1-18(2-6-20)27-26(32-24-10-7-21(30)16-25(24)33-27)17-3-8-22(9-4-17)31-14-13-28-12-11-19-15-23(19)28/h1-10,16,19,23,26-27,29-30H,11-15H2/t19-,23+,26-,27+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding potency for human ER alpha				Bioorg Med Chem Lett 14: 3861-4 (2004) Article DOI: 10.1016/j.bmcl.2004.05.074 BindingDB Entry DOI: 10.7270/Q2C24VW7
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50149489 ((2S,3R)-2-{4-[2-(8-Aza-bicyclo[3.2.1]oct-8-yl)-eth...) Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2C3CCC2CCC3)cc1 |TLB:24:25:27.28:31.30.32| Show InChI InChI=1S/C29H31NO4S/c31-23-10-4-20(5-11-23)29-28(34-26-15-12-24(32)18-27(26)35-29)19-6-13-25(14-7-19)33-17-16-30-21-2-1-3-22(30)9-8-21/h4-7,10-15,18,21-22,28-29,31-32H,1-3,8-9,16-17H2/t21?,22?,28-,29+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding potency for human ER alpha				Bioorg Med Chem Lett 14: 3861-4 (2004) Article DOI: 10.1016/j.bmcl.2004.05.074 BindingDB Entry DOI: 10.7270/Q2C24VW7
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50149484 ((2S,3R)-2-{4-[2-(4-Aza-tricyclo[4.3.1.1*3,8*]undec...) Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CC3CC4CC(C3)CC2C4)cc1 |TLB:35:34:32:29.28.30,THB:35:29:25.34.26.33:32,25:34:27.28.32:30,26:27:34.33.35:30,24:25:32:29.28.30| Show InChI InChI=1S/C32H35NO4S/c34-26-5-1-24(2-6-26)32-31(37-29-10-7-27(35)18-30(29)38-32)23-3-8-28(9-4-23)36-12-11-33-19-22-14-20-13-21(15-22)17-25(33)16-20/h1-10,18,20-22,25,31-32,34-35H,11-17,19H2/t20?,21?,22?,25?,31-,32+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding potency for human ER alpha				Bioorg Med Chem Lett 14: 3861-4 (2004) Article DOI: 10.1016/j.bmcl.2004.05.074 BindingDB Entry DOI: 10.7270/Q2C24VW7
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50149497 ((2S,3R)-2-{4-[2-(3-Aza-bicyclo[3.1.0]hex-3-yl)-eth...) Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CC3CC3C2)cc1 Show InChI InChI=1S/C27H27NO4S/c29-21-5-1-18(2-6-21)27-26(32-24-10-7-22(30)14-25(24)33-27)17-3-8-23(9-4-17)31-12-11-28-15-19-13-20(19)16-28/h1-10,14,19-20,26-27,29-30H,11-13,15-16H2/t19?,20?,26-,27+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding potency for human ER alpha				Bioorg Med Chem Lett 14: 3861-4 (2004) Article DOI: 10.1016/j.bmcl.2004.05.074 BindingDB Entry DOI: 10.7270/Q2C24VW7
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50149490 ((2S,3R)-3-(4-Hydroxy-phenyl)-2-{4-[2-(2-oxa-5-aza-...) Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CC3CC2CO3)cc1 |THB:24:25:28:31.30| Show InChI InChI=1S/C27H27NO5S/c29-20-5-1-18(2-6-20)27-26(33-24-10-7-21(30)14-25(24)34-27)17-3-8-22(9-4-17)31-12-11-28-15-23-13-19(28)16-32-23/h1-10,14,19,23,26-27,29-30H,11-13,15-16H2/t19?,23?,26-,27+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding potency for human ER alpha				Bioorg Med Chem Lett 14: 3861-4 (2004) Article DOI: 10.1016/j.bmcl.2004.05.074 BindingDB Entry DOI: 10.7270/Q2C24VW7
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50149487 ((2S,3R)-2-{4-[2-(3-Aza-bicyclo[3.2.0]hept-3-yl)-et...) Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CC3CCC3C2)cc1 Show InChI InChI=1S/C28H29NO4S/c30-22-7-3-19(4-8-22)28-27(33-25-12-9-23(31)15-26(25)34-28)18-5-10-24(11-6-18)32-14-13-29-16-20-1-2-21(20)17-29/h3-12,15,20-21,27-28,30-31H,1-2,13-14,16-17H2/t20?,21?,27-,28+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.800	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding potency for human ER alpha				Bioorg Med Chem Lett 14: 3861-4 (2004) Article DOI: 10.1016/j.bmcl.2004.05.074 BindingDB Entry DOI: 10.7270/Q2C24VW7
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50144849 ((2S,3R)-2-(4-(2-(PIPERIDIN-1-YL)ETHOXY)PHENYL)-2,3...) Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CCCCC2)cc1 Show InChI InChI=1S/C27H29NO4S/c29-21-8-4-20(5-9-21)27-26(32-24-13-10-22(30)18-25(24)33-27)19-6-11-23(12-7-19)31-17-16-28-14-2-1-3-15-28/h4-13,18,26-27,29-30H,1-3,14-17H2/t26-,27+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	0.800	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding potency for human ER alpha				Bioorg Med Chem Lett 14: 3861-4 (2004) Article DOI: 10.1016/j.bmcl.2004.05.074 BindingDB Entry DOI: 10.7270/Q2C24VW7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor (Homo sapiens (Human))	BDBM50149494 ((2S,3R)-2-{4-[2-(7-Aza-bicyclo[2.2.1]hept-7-yl)-et...) Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2C3CCC2CC3)cc1 |TLB:24:25:27.28:31.30| Show InChI InChI=1S/C28H29NO4S/c30-22-9-1-19(2-10-22)28-27(33-25-14-11-23(31)17-26(25)34-28)18-3-12-24(13-4-18)32-16-15-29-20-5-6-21(29)8-7-20/h1-4,9-14,17,20-21,27-28,30-31H,5-8,15-16H2/t20?,21?,27-,28+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.900	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding potency for human ER alpha				Bioorg Med Chem Lett 14: 3861-4 (2004) Article DOI: 10.1016/j.bmcl.2004.05.074 BindingDB Entry DOI: 10.7270/Q2C24VW7
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50149485 ((2S,3R)-3-(4-Hydroxy-phenyl)-2-{4-[(6R,7S)-2-(octa...) Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2C[C@H]3CCCC[C@H]3C2)cc1 Show InChI InChI=1S/C30H33NO4S/c32-24-9-5-21(6-10-24)30-29(35-27-14-11-25(33)17-28(27)36-30)20-7-12-26(13-8-20)34-16-15-31-18-22-3-1-2-4-23(22)19-31/h5-14,17,22-23,29-30,32-33H,1-4,15-16,18-19H2/t22-,23+,29-,30+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding potency for human ER alpha				Bioorg Med Chem Lett 14: 3861-4 (2004) Article DOI: 10.1016/j.bmcl.2004.05.074 BindingDB Entry DOI: 10.7270/Q2C24VW7
					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	1.10	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding potency for human ER beta				Bioorg Med Chem Lett 14: 3861-4 (2004) Article DOI: 10.1016/j.bmcl.2004.05.074 BindingDB Entry DOI: 10.7270/Q2C24VW7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor (Homo sapiens (Human))	BDBM50149486 ((2S,3R)-2-{4-[2-(8-Aza-spiro[4.5]dec-8-yl)-ethoxy]...) Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CCC3(CCCC3)CC2)cc1 Show InChI InChI=1S/C31H35NO4S/c33-24-7-3-23(4-8-24)30-29(36-27-12-9-25(34)21-28(27)37-30)22-5-10-26(11-6-22)35-20-19-32-17-15-31(16-18-32)13-1-2-14-31/h3-12,21,29-30,33-34H,1-2,13-20H2/t29-,30+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding potency for human ER alpha				Bioorg Med Chem Lett 14: 3861-4 (2004) Article DOI: 10.1016/j.bmcl.2004.05.074 BindingDB Entry DOI: 10.7270/Q2C24VW7
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50149495 ((2S,3R)-2-{4-[2-(2-Aza-bicyclo[2.2.2]oct-2-yl)-eth...) Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CC3CCC2CC3)cc1 |wD:7.7,17.20,(2.33,3.78,;.99,3,;1.01,1.46,;-.33,.7,;-1.64,1.46,;-1.66,2.98,;-.35,3.76,;-2.98,.7,;-4.32,1.46,;-5.66,.67,;-6.97,1.43,;-8.31,.67,;-9.65,1.43,;-8.31,-.87,;-6.97,-1.63,;-5.63,-.87,;-4.32,-1.63,;-2.98,-.87,;-1.64,-1.63,;-.33,-.84,;1.01,-1.63,;1.01,-3.14,;2.35,-3.9,;3.68,-3.14,;3.68,-1.6,;5.07,-.79,;5.85,.55,;7.67,1.46,;9.38,.53,;8.56,-.73,;6.81,.23,;6.75,1.71,;7.59,2.65,;-.32,-3.93,;-1.64,-3.17,)| Show InChI InChI=1S/C29H31NO4S/c31-23-9-3-21(4-10-23)29-28(34-26-14-11-24(32)17-27(26)35-29)20-5-12-25(13-6-20)33-16-15-30-18-19-1-7-22(30)8-2-19/h3-6,9-14,17,19,22,28-29,31-32H,1-2,7-8,15-16,18H2/t19?,22?,28-,29+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding potency for human ER alpha				Bioorg Med Chem Lett 14: 3861-4 (2004) Article DOI: 10.1016/j.bmcl.2004.05.074 BindingDB Entry DOI: 10.7270/Q2C24VW7
					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	1.30	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding potency for human ER alpha				Bioorg Med Chem Lett 14: 3861-4 (2004) Article DOI: 10.1016/j.bmcl.2004.05.074 BindingDB Entry DOI: 10.7270/Q2C24VW7
					More data for this Ligand-Target Pair				3D Structure (crystal)
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	1.80	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding potency for human ER alpha				Bioorg Med Chem Lett 14: 3861-4 (2004) Article DOI: 10.1016/j.bmcl.2004.05.074 BindingDB Entry DOI: 10.7270/Q2C24VW7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor beta (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	12	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding potency for human ER beta				Bioorg Med Chem Lett 14: 3861-4 (2004) Article DOI: 10.1016/j.bmcl.2004.05.074 BindingDB Entry DOI: 10.7270/Q2C24VW7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor beta (Homo sapiens (Human))	BDBM50149491 ((2S,3R)-2-{4-[(3aS,6aR)-2-(Hexahydro-cyclopenta[c]...) Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2C[C@@H]3CCC[C@@H]3C2)cc1 Show InChI InChI=1S/C29H31NO4S/c31-23-8-4-20(5-9-23)29-28(34-26-13-10-24(32)16-27(26)35-29)19-6-11-25(12-7-19)33-15-14-30-17-21-2-1-3-22(21)18-30/h4-13,16,21-22,28-29,31-32H,1-3,14-15,17-18H2/t21-,22+,28-,29+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding potency for human ER beta				Bioorg Med Chem Lett 14: 3861-4 (2004) Article DOI: 10.1016/j.bmcl.2004.05.074 BindingDB Entry DOI: 10.7270/Q2C24VW7
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50149496 ((2S,3R)-2-{4-[2-(2-Aza-spiro[3.3]hept-2-yl)-ethoxy...) Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CC3(CCC3)C2)cc1 Show InChI InChI=1S/C28H29NO4S/c30-21-6-2-20(3-7-21)27-26(33-24-11-8-22(31)16-25(24)34-27)19-4-9-23(10-5-19)32-15-14-29-17-28(18-29)12-1-13-28/h2-11,16,26-27,30-31H,1,12-15,17-18H2/t26-,27+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding potency for human ER beta				Bioorg Med Chem Lett 14: 3861-4 (2004) Article DOI: 10.1016/j.bmcl.2004.05.074 BindingDB Entry DOI: 10.7270/Q2C24VW7
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50149485 ((2S,3R)-3-(4-Hydroxy-phenyl)-2-{4-[(6R,7S)-2-(octa...) Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2C[C@H]3CCCC[C@H]3C2)cc1 Show InChI InChI=1S/C30H33NO4S/c32-24-9-5-21(6-10-24)30-29(35-27-14-11-25(33)17-28(27)36-30)20-7-12-26(13-8-20)34-16-15-31-18-22-3-1-2-4-23(22)19-31/h5-14,17,22-23,29-30,32-33H,1-4,15-16,18-19H2/t22-,23+,29-,30+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	33	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding potency for human ER beta				Bioorg Med Chem Lett 14: 3861-4 (2004) Article DOI: 10.1016/j.bmcl.2004.05.074 BindingDB Entry DOI: 10.7270/Q2C24VW7
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50149492 ((2S,3R)-2-{4-[(1R,5S)-2-(2-Aza-bicyclo[3.1.0]hex-2...) Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CC[C@H]3C[C@@H]23)cc1 Show InChI InChI=1S/C27H27NO4S/c29-20-5-1-18(2-6-20)27-26(32-24-10-7-21(30)16-25(24)33-27)17-3-8-22(9-4-17)31-14-13-28-12-11-19-15-23(19)28/h1-10,16,19,23,26-27,29-30H,11-15H2/t19-,23+,26-,27+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	33	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding potency for human ER beta				Bioorg Med Chem Lett 14: 3861-4 (2004) Article DOI: 10.1016/j.bmcl.2004.05.074 BindingDB Entry DOI: 10.7270/Q2C24VW7
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50149486 ((2S,3R)-2-{4-[2-(8-Aza-spiro[4.5]dec-8-yl)-ethoxy]...) Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CCC3(CCCC3)CC2)cc1 Show InChI InChI=1S/C31H35NO4S/c33-24-7-3-23(4-8-24)30-29(36-27-12-9-25(34)21-28(27)37-30)22-5-10-26(11-6-22)35-20-19-32-17-15-31(16-18-32)13-1-2-14-31/h3-12,21,29-30,33-34H,1-2,13-20H2/t29-,30+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	39	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding potency for human ER beta				Bioorg Med Chem Lett 14: 3861-4 (2004) Article DOI: 10.1016/j.bmcl.2004.05.074 BindingDB Entry DOI: 10.7270/Q2C24VW7
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50149484 ((2S,3R)-2-{4-[2-(4-Aza-tricyclo[4.3.1.1*3,8*]undec...) Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CC3CC4CC(C3)CC2C4)cc1 |TLB:35:34:32:29.28.30,THB:35:29:25.34.26.33:32,25:34:27.28.32:30,26:27:34.33.35:30,24:25:32:29.28.30| Show InChI InChI=1S/C32H35NO4S/c34-26-5-1-24(2-6-26)32-31(37-29-10-7-27(35)18-30(29)38-32)23-3-8-28(9-4-23)36-12-11-33-19-22-14-20-13-21(15-22)17-25(33)16-20/h1-10,18,20-22,25,31-32,34-35H,11-17,19H2/t20?,21?,22?,25?,31-,32+/m0/s1	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
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding potency for human ER beta				Bioorg Med Chem Lett 14: 3861-4 (2004) Article DOI: 10.1016/j.bmcl.2004.05.074 BindingDB Entry DOI: 10.7270/Q2C24VW7
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50144849 ((2S,3R)-2-(4-(2-(PIPERIDIN-1-YL)ETHOXY)PHENYL)-2,3...) Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CCCCC2)cc1 Show InChI InChI=1S/C27H29NO4S/c29-21-8-4-20(5-9-21)27-26(32-24-13-10-22(30)18-25(24)33-27)19-6-11-23(12-7-19)31-17-16-28-14-2-1-3-15-28/h4-13,18,26-27,29-30H,1-3,14-17H2/t26-,27+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	45	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding potency for human ER beta				Bioorg Med Chem Lett 14: 3861-4 (2004) Article DOI: 10.1016/j.bmcl.2004.05.074 BindingDB Entry DOI: 10.7270/Q2C24VW7
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50149493 ((2S,3R)-2-{4-[2-(9-Aza-bicyclo[3.3.1]non-9-yl)-eth...) Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2C3CCCC2CCC3)cc1 |THB:24:25:28.27.29:32.33.31| Show InChI InChI=1S/C30H33NO4S/c32-24-11-7-21(8-12-24)30-29(35-27-16-13-25(33)19-28(27)36-30)20-9-14-26(15-10-20)34-18-17-31-22-3-1-4-23(31)6-2-5-22/h7-16,19,22-23,29-30,32-33H,1-6,17-18H2/t22?,23?,29-,30+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	47	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding potency for human ER beta				Bioorg Med Chem Lett 14: 3861-4 (2004) Article DOI: 10.1016/j.bmcl.2004.05.074 BindingDB Entry DOI: 10.7270/Q2C24VW7
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50149489 ((2S,3R)-2-{4-[2-(8-Aza-bicyclo[3.2.1]oct-8-yl)-eth...) Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2C3CCC2CCC3)cc1 |TLB:24:25:27.28:31.30.32| Show InChI InChI=1S/C29H31NO4S/c31-23-10-4-20(5-11-23)29-28(34-26-15-12-24(32)18-27(26)35-29)19-6-13-25(14-7-19)33-17-16-30-21-2-1-3-22(30)9-8-21/h4-7,10-15,18,21-22,28-29,31-32H,1-3,8-9,16-17H2/t21?,22?,28-,29+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	51	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding potency for human ER beta				Bioorg Med Chem Lett 14: 3861-4 (2004) Article DOI: 10.1016/j.bmcl.2004.05.074 BindingDB Entry DOI: 10.7270/Q2C24VW7
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50149495 ((2S,3R)-2-{4-[2-(2-Aza-bicyclo[2.2.2]oct-2-yl)-eth...) Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CC3CCC2CC3)cc1 |wD:7.7,17.20,(2.33,3.78,;.99,3,;1.01,1.46,;-.33,.7,;-1.64,1.46,;-1.66,2.98,;-.35,3.76,;-2.98,.7,;-4.32,1.46,;-5.66,.67,;-6.97,1.43,;-8.31,.67,;-9.65,1.43,;-8.31,-.87,;-6.97,-1.63,;-5.63,-.87,;-4.32,-1.63,;-2.98,-.87,;-1.64,-1.63,;-.33,-.84,;1.01,-1.63,;1.01,-3.14,;2.35,-3.9,;3.68,-3.14,;3.68,-1.6,;5.07,-.79,;5.85,.55,;7.67,1.46,;9.38,.53,;8.56,-.73,;6.81,.23,;6.75,1.71,;7.59,2.65,;-.32,-3.93,;-1.64,-3.17,)| Show InChI InChI=1S/C29H31NO4S/c31-23-9-3-21(4-10-23)29-28(34-26-14-11-24(32)17-27(26)35-29)20-5-12-25(13-6-20)33-16-15-30-18-19-1-7-22(30)8-2-19/h3-6,9-14,17,19,22,28-29,31-32H,1-2,7-8,15-16,18H2/t19?,22?,28-,29+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	52	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding potency for human ER beta				Bioorg Med Chem Lett 14: 3861-4 (2004) Article DOI: 10.1016/j.bmcl.2004.05.074 BindingDB Entry DOI: 10.7270/Q2C24VW7
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50149488 ((2S,3R)-2-{4-[(R)-2-(2-Aza-bicyclo[3.1.0]hex-2-yl)...) Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CC[C@@H]3C[C@H]23)cc1 Show InChI InChI=1S/C27H27NO4S/c29-20-5-1-18(2-6-20)27-26(32-24-10-7-21(30)16-25(24)33-27)17-3-8-22(9-4-17)31-14-13-28-12-11-19-15-23(19)28/h1-10,16,19,23,26-27,29-30H,11-15H2/t19-,23+,26+,27-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	56	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding potency for human ER beta				Bioorg Med Chem Lett 14: 3861-4 (2004) Article DOI: 10.1016/j.bmcl.2004.05.074 BindingDB Entry DOI: 10.7270/Q2C24VW7
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50149490 ((2S,3R)-3-(4-Hydroxy-phenyl)-2-{4-[2-(2-oxa-5-aza-...) Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CC3CC2CO3)cc1 |THB:24:25:28:31.30| Show InChI InChI=1S/C27H27NO5S/c29-20-5-1-18(2-6-20)27-26(33-24-10-7-21(30)14-25(24)34-27)17-3-8-22(9-4-17)31-12-11-28-15-23-13-19(28)16-32-23/h1-10,14,19,23,26-27,29-30H,11-13,15-16H2/t19?,23?,26-,27+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	73	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding potency for human ER beta				Bioorg Med Chem Lett 14: 3861-4 (2004) Article DOI: 10.1016/j.bmcl.2004.05.074 BindingDB Entry DOI: 10.7270/Q2C24VW7
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50149487 ((2S,3R)-2-{4-[2-(3-Aza-bicyclo[3.2.0]hept-3-yl)-et...) Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CC3CCC3C2)cc1 Show InChI InChI=1S/C28H29NO4S/c30-22-7-3-19(4-8-22)28-27(33-25-12-9-23(31)15-26(25)34-28)18-5-10-24(11-6-18)32-14-13-29-16-20-1-2-21(20)17-29/h3-12,15,20-21,27-28,30-31H,1-2,13-14,16-17H2/t20?,21?,27-,28+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	85	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding potency for human ER beta				Bioorg Med Chem Lett 14: 3861-4 (2004) Article DOI: 10.1016/j.bmcl.2004.05.074 BindingDB Entry DOI: 10.7270/Q2C24VW7
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50149494 ((2S,3R)-2-{4-[2-(7-Aza-bicyclo[2.2.1]hept-7-yl)-et...) Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2C3CCC2CC3)cc1 |TLB:24:25:27.28:31.30| Show InChI InChI=1S/C28H29NO4S/c30-22-9-1-19(2-10-22)28-27(33-25-14-11-23(31)17-26(25)34-28)18-3-12-24(13-4-18)32-16-15-29-20-5-6-21(29)8-7-20/h1-4,9-14,17,20-21,27-28,30-31H,5-8,15-16H2/t20?,21?,27-,28+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	118	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding potency for human ER beta				Bioorg Med Chem Lett 14: 3861-4 (2004) Article DOI: 10.1016/j.bmcl.2004.05.074 BindingDB Entry DOI: 10.7270/Q2C24VW7
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50149497 ((2S,3R)-2-{4-[2-(3-Aza-bicyclo[3.1.0]hex-3-yl)-eth...) Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CC3CC3C2)cc1 Show InChI InChI=1S/C27H27NO4S/c29-21-5-1-18(2-6-21)27-26(32-24-10-7-22(30)14-25(24)33-27)17-3-8-23(9-4-17)31-12-11-28-15-19-13-20(19)16-28/h1-10,14,19-20,26-27,29-30H,11-13,15-16H2/t19?,20?,26-,27+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	136	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding potency for human ER beta				Bioorg Med Chem Lett 14: 3861-4 (2004) Article DOI: 10.1016/j.bmcl.2004.05.074 BindingDB Entry DOI: 10.7270/Q2C24VW7
					More data for this Ligand-Target Pair