Compile Data Set for Download or QSAR

Found 904 hits with Last Name = 'thorsell' 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
Estrogen receptor beta (Homo sapiens (Human))	BDBM50187954 ((S)-9a-ethyl-1-fluoro-6-(trifluoromethyl)-8,9,9a,1...) Show SMILES CC[C@]12Cc3c(ccc4n[nH]c(F)c34)C1=C(C(=O)CC2)C(F)(F)F |c:17| Show InChI InChI=1S/C17H14F4N2O/c1-2-16-6-5-11(24)14(17(19,20)21)13(16)8-3-4-10-12(9(8)7-16)15(18)23-22-10/h3-4H,2,5-7H2,1H3,(H,22,23)/t16-/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 affinity to human ERbeta				Bioorg Med Chem Lett 16: 3896-901 (2006) Article DOI: 10.1016/j.bmcl.2006.05.036 BindingDB Entry DOI: 10.7270/Q24T6J01
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50187939 ((S)-9a-butyl-6-ethyl-1-fluoro-8,9,9a,10-tetrahydro...) Show SMILES CCCC[C@]12Cc3c(ccc4n[nH]c(F)c34)C1=C(CC)C(=O)CC2 |t:19| Show InChI InChI=1S/C20H23FN2O/c1-3-5-9-20-10-8-16(24)12(4-2)18(20)13-6-7-15-17(14(13)11-20)19(21)23-22-15/h6-7H,3-5,8-11H2,1-2H3,(H,22,23)/t20-/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 affinity to human ERbeta				Bioorg Med Chem Lett 16: 3896-901 (2006) Article DOI: 10.1016/j.bmcl.2006.05.036 BindingDB Entry DOI: 10.7270/Q24T6J01
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2 (Homo sapiens (Human))	BDBM50232346 (CHEMBL4101890) Show SMILES C[C@H]1CN(C[C@@H](C)N1)c1cc(C)c(cn1)-c1ccc(cc1)-c1nc2n(C)ccc2c(=O)[nH]1 |r| Show InChI InChI=1S/C25H28N6O/c1-15-11-22(31-13-16(2)27-17(3)14-31)26-12-21(15)18-5-7-19(8-6-18)23-28-24-20(25(32)29-23)9-10-30(24)4/h5-12,16-17,27H,13-14H2,1-4H3,(H,28,29,32)/t16-,17+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE 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
Health& Science University Curated by ChEMBL					Assay Description Inhibition of recombinant human TNKS2 ADP-ribosyltransferase domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biot...				J Med Chem 60: 1262-1271 (2017) Article DOI: 10.1021/acs.jmedchem.6b00990 BindingDB Entry DOI: 10.7270/Q28054VV
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2 (Homo sapiens (Human))	BDBM50232346 (CHEMBL4101890) Show SMILES C[C@H]1CN(C[C@@H](C)N1)c1cc(C)c(cn1)-c1ccc(cc1)-c1nc2n(C)ccc2c(=O)[nH]1 |r| Show InChI InChI=1S/C25H28N6O/c1-15-11-22(31-13-16(2)27-17(3)14-31)26-12-21(15)18-5-7-19(8-6-18)23-28-24-20(25(32)29-23)9-10-30(24)4/h5-12,16-17,27H,13-14H2,1-4H3,(H,28,29,32)/t16-,17+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE 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
Health& Science University Curated by ChEMBL					Assay Description Inhibition of recombinant human TNKS2 ADP-ribosyltransferase domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biot...				J Med Chem 60: 1262-1271 (2017) Article DOI: 10.1021/acs.jmedchem.6b00990 BindingDB Entry DOI: 10.7270/Q28054VV
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50187941 ((S)-9a-butyl-6-(trifluoromethyl)-8,9,9a,10-tetrahy...) Show SMILES CCCC[C@]12Cc3c(ccc4[nH]ncc34)C1=C(C(=O)CC2)C(F)(F)F |c:18| Show InChI InChI=1S/C19H19F3N2O/c1-2-3-7-18-8-6-15(25)17(19(20,21)22)16(18)11-4-5-14-13(10-23-24-14)12(11)9-18/h4-5,10H,2-3,6-9H2,1H3,(H,23,24)/t18-/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 affinity to human ERbeta				Bioorg Med Chem Lett 16: 3896-901 (2006) Article DOI: 10.1016/j.bmcl.2006.05.036 BindingDB Entry DOI: 10.7270/Q24T6J01
					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 affinity towards human recombinant Estrogen receptor alpha was determined				J Med Chem 47: 2171-5 (2004) Article DOI: 10.1021/jm034243o BindingDB Entry DOI: 10.7270/Q2XK8F08
					More data for this Ligand-Target Pair				3D Structure (crystal)
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 In vitro binding affinity for Estrogen receptor alpha in HEK-293 cells				J Med Chem 47: 2171-5 (2004) Article DOI: 10.1021/jm034243o BindingDB Entry DOI: 10.7270/Q2XK8F08
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor beta (Homo sapiens (Human))	BDBM50187956 ((R)-9a-butyl-6-(trifluoromethyl)-9,9a-dihydroinden...) Show SMILES CCCC[C@@]12CCC(=O)C(=C1c1ccc3[nH]ncc3c1C2=O)C(F)(F)F |c:9| Show InChI InChI=1S/C19H17F3N2O2/c1-2-3-7-18-8-6-13(25)16(19(20,21)22)15(18)10-4-5-12-11(9-23-24-12)14(10)17(18)26/h4-5,9H,2-3,6-8H2,1H3,(H,23,24)/t18-/m1/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 affinity to human ERbeta				Bioorg Med Chem Lett 16: 3896-901 (2006) Article DOI: 10.1016/j.bmcl.2006.05.036 BindingDB Entry DOI: 10.7270/Q24T6J01
					More data for this Ligand-Target Pair
Neuropeptide S receptor (Homo sapiens (Human))	BDBM50443390 (CHEMBL1474387) Show SMILES Cc1c(n2ccccc2[n+]1C\C=C\c1ccccc1)P(=S)(c1ccccc1)c1ccccc1 Show InChI InChI=1S/C29H26N2PS/c1-24-29(32(33,26-17-7-3-8-18-26)27-19-9-4-10-20-27)31-22-12-11-21-28(31)30(24)23-13-16-25-14-5-2-6-15-25/h2-22H,23H2,1H3/q+1/b16-13+	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.960	n/a	n/a	n/a	n/a	n/a	n/a
National Institutes of Health Curated by ChEMBL					Assay Description Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as inhibition of NPS-induced calcium mobilization aft...				J Med Chem 56: 9045-56 (2013) Article DOI: 10.1021/jm400904m BindingDB Entry DOI: 10.7270/Q2NG4S3Q
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50187968 ((S)-9a-butyl-1-fluoro-6-(trifluoromethyl)-8,9,9a,1...) Show SMILES CCCC[C@]12Cc3c(ccc4n[nH]c(F)c34)C1=C(C(=O)CC2)C(F)(F)F |c:19| Show InChI InChI=1S/C19H18F4N2O/c1-2-3-7-18-8-6-13(26)16(19(21,22)23)15(18)10-4-5-12-14(11(10)9-18)17(20)25-24-12/h4-5H,2-3,6-9H2,1H3,(H,24,25)/t18-/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 affinity to human ERbeta				Bioorg Med Chem Lett 16: 3896-901 (2006) Article DOI: 10.1016/j.bmcl.2006.05.036 BindingDB Entry DOI: 10.7270/Q24T6J01
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50187944 ((S)-6-chloro-9a-ethyl-1-fluoro-8,9,9a,10-tetrahydr...) Show SMILES CC[C@]12Cc3c(ccc4[nH]nc(F)c34)C1=C(Cl)C(=O)CC2 |t:17| Show InChI InChI=1S/C16H14ClFN2O/c1-2-16-6-5-11(21)14(17)13(16)8-3-4-10-12(9(8)7-16)15(18)20-19-10/h3-4H,2,5-7H2,1H3,(H,19,20)/t16-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	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 affinity to human ERbeta				Bioorg Med Chem Lett 16: 3896-901 (2006) Article DOI: 10.1016/j.bmcl.2006.05.036 BindingDB Entry DOI: 10.7270/Q24T6J01
					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 affinity towards human recombinant Estrogen receptor beta was determined				J Med Chem 47: 2171-5 (2004) Article DOI: 10.1021/jm034243o BindingDB Entry DOI: 10.7270/Q2XK8F08
					More data for this Ligand-Target Pair				3D Structure (crystal)
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 affinity to human recombinant ERbeta by scintillation proximity assay				Bioorg Med Chem Lett 16: 4652-6 (2006) Article DOI: 10.1016/j.bmcl.2006.05.103 BindingDB Entry DOI: 10.7270/Q2MP52WG
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor beta (Homo sapiens (Human))	BDBM50187973 ((S)-9a-butyl-6-ethyl-8,9,9a,10-tetrahydroindeno[2,...) Show SMILES CCCC[C@]12Cc3c(ccc4[nH]ncc34)C1=C(CC)C(=O)CC2 |t:18| Show InChI InChI=1S/C20H24N2O/c1-3-5-9-20-10-8-18(23)13(4-2)19(20)14-6-7-17-16(12-21-22-17)15(14)11-20/h6-7,12H,3-5,8-11H2,1-2H3,(H,21,22)/t20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	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 affinity to human ERbeta				Bioorg Med Chem Lett 16: 3896-901 (2006) Article DOI: 10.1016/j.bmcl.2006.05.036 BindingDB Entry DOI: 10.7270/Q24T6J01
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50145156 (CHEMBL3764816) Show SMILES Cn1ncnc1[C@H]1[C@@H](Nc2cc(F)cc3c2c1n[nH]c3=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
Health& Science University Curated by ChEMBL					Assay Description Inhibition of full length recombinant human His6-tagged PARP1 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylat...				J Med Chem 60: 1262-1271 (2017) Article DOI: 10.1021/acs.jmedchem.6b00990 BindingDB Entry DOI: 10.7270/Q28054VV
					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	1.20	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to ERbeta by scintillation proximity assay				Bioorg Med Chem Lett 16: 3489-94 (2006) Article DOI: 10.1016/j.bmcl.2006.03.098 BindingDB Entry DOI: 10.7270/Q2R2110X
					More data for this Ligand-Target Pair				3D Structure (crystal)
Neuropeptide S receptor (Homo sapiens (Human))	BDBM50322839 (CHEMBL1210313 | N-(3-methyl-1-morpholinopentan-3-y...) Show SMILES CCC(C)(CCN1CCOCC1)N(Cc1cc2ccccc2n(C)c1=O)C(=O)C1CCCCC1 Show InChI InChI=1S/C28H41N3O3/c1-4-28(2,14-15-30-16-18-34-19-17-30)31(27(33)22-10-6-5-7-11-22)21-24-20-23-12-8-9-13-25(23)29(3)26(24)32/h8-9,12-13,20,22H,4-7,10-11,14-19,21H2,1-3H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank 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
National Institutes of Health Curated by ChEMBL					Assay Description Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as cAMP level after 30 mins by phosphate-buffered sal...				J Med Chem 56: 9045-56 (2013) Article DOI: 10.1021/jm400904m BindingDB Entry DOI: 10.7270/Q2NG4S3Q
					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	1.20	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human ERbeta				Bioorg Med Chem Lett 16: 3896-901 (2006) Article DOI: 10.1016/j.bmcl.2006.05.036 BindingDB Entry DOI: 10.7270/Q24T6J01
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor beta (Homo sapiens (Human))	BDBM50185859 (9a-butyl-7-hydroxy-4-phenyl-1,2,9,9a-tetrahydroflu...) Show SMILES CCCCC12Cc3cc(O)ccc3C1=C(C(=O)CC2)c1ccccc1 |c:15| Show InChI InChI=1S/C23H24O2/c1-2-3-12-23-13-11-20(25)21(16-7-5-4-6-8-16)22(23)19-10-9-18(24)14-17(19)15-23/h4-10,14,24H,2-3,11-13,15H2,1H3	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 affinity to ERbeta by scintillation proximity assay				Bioorg Med Chem Lett 16: 3489-94 (2006) Article DOI: 10.1016/j.bmcl.2006.03.098 BindingDB Entry DOI: 10.7270/Q2R2110X
					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 affinity towards human recombinant Estrogen receptor alpha was determined				J Med Chem 47: 2171-5 (2004) Article DOI: 10.1021/jm034243o BindingDB Entry DOI: 10.7270/Q2XK8F08
					More data for this Ligand-Target Pair				3D Structure (crystal)
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 affinity to human recombinant ERalpha by scintillation proximity assay				Bioorg Med Chem Lett 16: 4652-6 (2006) Article DOI: 10.1016/j.bmcl.2006.05.103 BindingDB Entry DOI: 10.7270/Q2MP52WG
					More data for this Ligand-Target Pair				3D Structure (crystal)
Neuropeptide S receptor (Homo sapiens (Human))	BDBM50322839 (CHEMBL1210313 | N-(3-methyl-1-morpholinopentan-3-y...) Show SMILES CCC(C)(CCN1CCOCC1)N(Cc1cc2ccccc2n(C)c1=O)C(=O)C1CCCCC1 Show InChI InChI=1S/C28H41N3O3/c1-4-28(2,14-15-30-16-18-34-19-17-30)31(27(33)22-10-6-5-7-11-22)21-24-20-23-12-8-9-13-25(23)29(3)26(24)32/h8-9,12-13,20,22H,4-7,10-11,14-19,21H2,1-3H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank 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
National Institutes of Health Curated by ChEMBL					Assay Description Displacement of [125I]Tyr10-NPS from neuropeptide S receptor (unknown origin)				J Med Chem 56: 9045-56 (2013) Article DOI: 10.1021/jm400904m BindingDB Entry DOI: 10.7270/Q2NG4S3Q
					More data for this Ligand-Target Pair
Neuropeptide S receptor (Homo sapiens (Human))	BDBM50443390 (CHEMBL1474387) Show SMILES Cc1c(n2ccccc2[n+]1C\C=C\c1ccccc1)P(=S)(c1ccccc1)c1ccccc1 Show InChI InChI=1S/C29H26N2PS/c1-24-29(32(33,26-17-7-3-8-18-26)27-19-9-4-10-20-27)31-22-12-11-21-28(31)30(24)23-13-16-25-14-5-2-6-15-25/h2-22H,23H2,1H3/q+1/b16-13+	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE 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
National Institutes of Health Curated by ChEMBL					Assay Description Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as inhibition of NPS-induced ERK activation after 20 ...				J Med Chem 56: 9045-56 (2013) Article DOI: 10.1021/jm400904m BindingDB Entry DOI: 10.7270/Q2NG4S3Q
					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 affinity to ERalpha by scintillation proximity assay				Bioorg Med Chem Lett 16: 3489-94 (2006) Article DOI: 10.1016/j.bmcl.2006.03.098 BindingDB Entry DOI: 10.7270/Q2R2110X
					More data for this Ligand-Target Pair				3D Structure (crystal)
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 affinity to human ERalpha				Bioorg Med Chem Lett 16: 3896-901 (2006) Article DOI: 10.1016/j.bmcl.2006.05.036 BindingDB Entry DOI: 10.7270/Q24T6J01
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor beta (Homo sapiens (Human))	BDBM50185836 (9a-butyl-7-hydroxy-4-iodo-1,2,9,9a-tetrahydrofluor...) Show SMILES CCCCC12Cc3cc(O)ccc3C1=C(I)C(=O)CC2 |t:15| Show InChI InChI=1S/C17H19IO2/c1-2-3-7-17-8-6-14(20)16(18)15(17)13-5-4-12(19)9-11(13)10-17/h4-5,9,19H,2-3,6-8,10H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents 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 affinity to ERbeta by scintillation proximity assay				Bioorg Med Chem Lett 16: 3489-94 (2006) Article DOI: 10.1016/j.bmcl.2006.03.098 BindingDB Entry DOI: 10.7270/Q2R2110X
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM27566 (4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...) Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1 Show InChI InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
Health& Science University Curated by ChEMBL					Assay Description Inhibition of full length recombinant human His6-tagged PARP1 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylat...				J Med Chem 60: 1262-1271 (2017) Article DOI: 10.1021/acs.jmedchem.6b00990 BindingDB Entry DOI: 10.7270/Q28054VV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor beta (Homo sapiens (Human))	BDBM50187964 ((S)-9a-ethyl-6-phenyl-8,9,9a,10-tetrahydroindeno[2...) Show SMILES CC[C@]12Cc3c(ccc4[nH]ncc34)C1=C(C(=O)CC2)c1ccccc1 |c:16| Show InChI InChI=1S/C22H20N2O/c1-2-22-11-10-19(25)20(14-6-4-3-5-7-14)21(22)15-8-9-18-17(13-23-24-18)16(15)12-22/h3-9,13H,2,10-12H2,1H3,(H,23,24)/t22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human ERbeta				Bioorg Med Chem Lett 16: 3896-901 (2006) Article DOI: 10.1016/j.bmcl.2006.05.036 BindingDB Entry DOI: 10.7270/Q24T6J01
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50185860 (9a-butyl-7-hydroxy-4-propyl-1,2,9,9a-tetrahydroflu...) Show SMILES CCCCC12Cc3cc(O)ccc3C1=C(CCC)C(=O)CC2 |t:15| Show InChI InChI=1S/C20H26O2/c1-3-5-10-20-11-9-18(22)17(6-4-2)19(20)16-8-7-15(21)12-14(16)13-20/h7-8,12,21H,3-6,9-11,13H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to ERbeta by scintillation proximity assay				Bioorg Med Chem Lett 16: 3489-94 (2006) Article DOI: 10.1016/j.bmcl.2006.03.098 BindingDB Entry DOI: 10.7270/Q2R2110X
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50185867 (9a-butyl-7-hydroxy-4-(trifluoromethyl)-1,2,9,9a-te...) Show SMILES CCCCC12Cc3cc(O)ccc3C1=C(C(=O)CC2)C(F)(F)F |c:15| Show InChI InChI=1S/C18H19F3O2/c1-2-3-7-17-8-6-14(23)16(18(19,20)21)15(17)13-5-4-12(22)9-11(13)10-17/h4-5,9,22H,2-3,6-8,10H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to ERbeta by scintillation proximity assay				Bioorg Med Chem Lett 16: 3489-94 (2006) Article DOI: 10.1016/j.bmcl.2006.03.098 BindingDB Entry DOI: 10.7270/Q2R2110X
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50187943 ((R)-9a-ethyl-6-(trifluoromethyl)-9,9a-dihydroinden...) Show SMILES CC[C@@]12CCC(=O)C(=C1c1ccc3[nH]ncc3c1C2=O)C(F)(F)F |c:7| Show InChI InChI=1S/C17H13F3N2O2/c1-2-16-6-5-11(23)14(17(18,19)20)13(16)8-3-4-10-9(7-21-22-10)12(8)15(16)24/h3-4,7H,2,5-6H2,1H3,(H,21,22)/t16-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human ERbeta				Bioorg Med Chem Lett 16: 3896-901 (2006) Article DOI: 10.1016/j.bmcl.2006.05.036 BindingDB Entry DOI: 10.7270/Q24T6J01
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50185849 ((9aS)-4-bromo-9a-butyl-7-hydroxy-1,2,9,9a-tetrahyd...) Show SMILES CCCC[C@]12Cc3cc(O)ccc3C1=C(Br)C(=O)CC2 |t:15| Show InChI InChI=1S/C17H19BrO2/c1-2-3-7-17-8-6-14(20)16(18)15(17)13-5-4-12(19)9-11(13)10-17/h4-5,9,19H,2-3,6-8,10H2,1H3/t17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to ERbeta by scintillation proximity assay				Bioorg Med Chem Lett 16: 3489-94 (2006) Article DOI: 10.1016/j.bmcl.2006.03.098 BindingDB Entry DOI: 10.7270/Q2R2110X
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor (Homo sapiens (Human))	BDBM50144847 ((2R,3S)-3-(4-Hydroxy-phenyl)-2-[4-(2-piperidin-1-y...) Show SMILES Oc1ccc(cc1)[C@@H]1Sc2ccc(O)cc2O[C@@H]1c1ccc(OCCN2CCCCC2)cc1 Show InChI InChI=1S/C27H29NO4S/c29-21-8-4-20(5-9-21)27-26(32-24-18-22(30)10-13-25(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+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity towards human recombinant Estrogen receptor alpha was determined				J Med Chem 47: 2171-5 (2004) Article DOI: 10.1021/jm034243o BindingDB Entry DOI: 10.7270/Q2XK8F08
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50187959 (CHEMBL211870 | rac-6-bromo-9a-ethyl-1-fluoro-8,9,9...) Show SMILES CCC12Cc3c(ccc4[nH]nc(F)c34)C1=C(Br)C(=O)CC2 |t:17| Show InChI InChI=1S/C16H14BrFN2O/c1-2-16-6-5-11(21)14(17)13(16)8-3-4-10-12(9(8)7-16)15(18)20-19-10/h3-4H,2,5-7H2,1H3,(H,19,20)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human ERbeta				Bioorg Med Chem Lett 16: 3896-901 (2006) Article DOI: 10.1016/j.bmcl.2006.05.036 BindingDB Entry DOI: 10.7270/Q24T6J01
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50185845 (9a-butyl-7-hydroxy-4-(thiophen-2-yl)-1,2,9,9a-tetr...) Show SMILES CCCCC12Cc3cc(O)ccc3C1=C(c1cccs1)C(=O)CC2 |t:15| Show InChI InChI=1S/C21H22O2S/c1-2-3-9-21-10-8-17(23)19(18-5-4-11-24-18)20(21)16-7-6-15(22)12-14(16)13-21/h4-7,11-12,22H,2-3,8-10,13H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to ERbeta by scintillation proximity assay				Bioorg Med Chem Lett 16: 3489-94 (2006) Article DOI: 10.1016/j.bmcl.2006.03.098 BindingDB Entry DOI: 10.7270/Q2R2110X
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50187966 ((S)-6-bromo-9a-(2-cyclopropyl-ethyl)-8,9,9a,10-tet...) Show SMILES BrC1=C2c3ccc4[nH]ncc4c3C[C@]2(CCC2CC2)CCC1=O |c:1| Show InChI InChI=1S/C19H19BrN2O/c20-18-16(23)6-8-19(7-5-11-1-2-11)9-13-12(17(18)19)3-4-15-14(13)10-21-22-15/h3-4,10-11H,1-2,5-9H2,(H,21,22)/t19-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human ERbeta				Bioorg Med Chem Lett 16: 3896-901 (2006) Article DOI: 10.1016/j.bmcl.2006.05.036 BindingDB Entry DOI: 10.7270/Q24T6J01
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50144850 (3-(4-Hydroxy-phenyl)-2-[4-(2-piperidin-1-yl-ethoxy...) Show SMILES Oc1ccc(cc1)C1=C(Oc2ccc(O)cc2S1)c1ccc(OCCN2CCCCC2)cc1 |t:8| Show InChI InChI=1S/C27H27NO4S/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/h4-13,18,29-30H,1-3,14-17H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity towards human recombinant Estrogen receptor alpha was determined				J Med Chem 47: 2171-5 (2004) Article DOI: 10.1021/jm034243o BindingDB Entry DOI: 10.7270/Q2XK8F08
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50185851 ((R,S)-4-bromo-9a-butyl-7-hydroxy-1,2,9,9a-tetrahyd...) Show SMILES CCCCC12Cc3cc(O)ccc3C1=C(Br)C(=O)CC2 |t:15| Show InChI InChI=1S/C17H19BrO2/c1-2-3-7-17-8-6-14(20)16(18)15(17)13-5-4-12(19)9-11(13)10-17/h4-5,9,19H,2-3,6-8,10H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL 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 affinity to human ERbeta				Bioorg Med Chem Lett 16: 3896-901 (2006) Article DOI: 10.1016/j.bmcl.2006.05.036 BindingDB Entry DOI: 10.7270/Q24T6J01
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor beta (Homo sapiens (Human))	BDBM50189077 ((+/-)-6-bromo-9a-butyl-8,9,9a,10-tetrahydro-3H-1,2...) Show SMILES CCCCC12Cc3c(ccc4nn[nH]c34)C1=C(Br)C(=O)CC2 |t:18| Show InChI InChI=1S/C17H18BrN3O/c1-2-3-7-17-8-6-13(22)15(18)14(17)10-4-5-12-16(11(10)9-17)20-21-19-12/h4-5H,2-3,6-9H2,1H3,(H,19,20,21)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	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 affinity to human recombinant ERbeta by scintillation proximity assay				Bioorg Med Chem Lett 16: 4652-6 (2006) Article DOI: 10.1016/j.bmcl.2006.05.103 BindingDB Entry DOI: 10.7270/Q2MP52WG
					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	1.80	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity towards human recombinant Estrogen receptor alpha was determined				J Med Chem 47: 2171-5 (2004) Article DOI: 10.1021/jm034243o BindingDB Entry DOI: 10.7270/Q2XK8F08
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor beta (Homo sapiens (Human))	BDBM50185851 ((R,S)-4-bromo-9a-butyl-7-hydroxy-1,2,9,9a-tetrahyd...) Show SMILES CCCCC12Cc3cc(O)ccc3C1=C(Br)C(=O)CC2 |t:15| Show InChI InChI=1S/C17H19BrO2/c1-2-3-7-17-8-6-14(20)16(18)15(17)13-5-4-12(19)9-11(13)10-17/h4-5,9,19H,2-3,6-8,10H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL 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 affinity to ERbeta by scintillation proximity assay				Bioorg Med Chem Lett 16: 3489-94 (2006) Article DOI: 10.1016/j.bmcl.2006.03.098 BindingDB Entry DOI: 10.7270/Q2R2110X
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor beta (Homo sapiens (Human))	BDBM50185859 (9a-butyl-7-hydroxy-4-phenyl-1,2,9,9a-tetrahydroflu...) Show SMILES CCCCC12Cc3cc(O)ccc3C1=C(C(=O)CC2)c1ccccc1 |c:15| Show InChI InChI=1S/C23H24O2/c1-2-3-12-23-13-11-20(25)21(16-7-5-4-6-8-16)22(23)19-10-9-18(24)14-17(19)15-23/h4-10,14,24H,2-3,11-13,15H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Activity at human ERbeta transfected in HEK293 cells assessed as transactivation of alkaline phosphatase reporter gene				Bioorg Med Chem Lett 16: 3489-94 (2006) Article DOI: 10.1016/j.bmcl.2006.03.098 BindingDB Entry DOI: 10.7270/Q2R2110X
					More data for this Ligand-Target Pair
Neuropeptide S receptor (Homo sapiens (Human))	BDBM50443406 (CHEMBL3086823) Show SMILES Cc1c(n2ccccc2[n+]1C\C=C\c1ccc(Cl)cc1)P(=S)(c1ccccc1)c1ccccc1 Show InChI InChI=1S/C29H25ClN2PS/c1-23-29(33(34,26-12-4-2-5-13-26)27-14-6-3-7-15-27)32-21-9-8-16-28(32)31(23)22-10-11-24-17-19-25(30)20-18-24/h2-21H,22H2,1H3/q+1/b11-10+	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.20	n/a	n/a	n/a	n/a	n/a	n/a
National Institutes of Health Curated by ChEMBL					Assay Description Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as inhibition of NPS-induced calcium mobilization aft...				J Med Chem 56: 9045-56 (2013) Article DOI: 10.1021/jm400904m BindingDB Entry DOI: 10.7270/Q2NG4S3Q
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50187947 ((S)-6-bromo-9a-ethyl-8,9,9a,10-tetrahydroindeno[2,...) Show SMILES CC[C@]12Cc3c(ccc4[nH]ncc34)C1=C(Br)C(=O)CC2 |t:16| Show InChI InChI=1S/C16H15BrN2O/c1-2-16-6-5-13(20)15(17)14(16)9-3-4-12-11(8-18-19-12)10(9)7-16/h3-4,8H,2,5-7H2,1H3,(H,18,19)/t16-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.20	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human ERbeta				Bioorg Med Chem Lett 16: 3896-901 (2006) Article DOI: 10.1016/j.bmcl.2006.05.036 BindingDB Entry DOI: 10.7270/Q24T6J01
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50189069 ((S)(-)-9a-butyl-6-thiophen-2-yl-8,9,9a,10-tetrahyd...) Show SMILES CCCC[C@]12Cc3c(ccc4nn[nH]c34)C1=C(c1cccs1)C(=O)CC2 |t:18| Show InChI InChI=1S/C21H21N3OS/c1-2-3-9-21-10-8-16(25)18(17-5-4-11-26-17)19(21)13-6-7-15-20(14(13)12-21)23-24-22-15/h4-7,11H,2-3,8-10,12H2,1H3,(H,22,23,24)/t21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.30	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human recombinant ERbeta by scintillation proximity assay				Bioorg Med Chem Lett 16: 4652-6 (2006) Article DOI: 10.1016/j.bmcl.2006.05.103 BindingDB Entry DOI: 10.7270/Q2MP52WG
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50185856 (4-bromo-7-hydroxy-9a-phenyl-1,2,9,9a-tetrahydroflu...) Show SMILES Oc1ccc2C3=C(Br)C(=O)CCC3(Cc2c1)c1ccccc1 |c:5| Show InChI InChI=1S/C19H15BrO2/c20-18-16(22)8-9-19(13-4-2-1-3-5-13)11-12-10-14(21)6-7-15(12)17(18)19/h1-7,10,21H,8-9,11H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to ERbeta by scintillation proximity assay				Bioorg Med Chem Lett 16: 3489-94 (2006) Article DOI: 10.1016/j.bmcl.2006.03.098 BindingDB Entry DOI: 10.7270/Q2R2110X
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50187971 ((S)-9a-ethyl-6-(trifluoromethyl)-8,9,9a,10-tetrahy...) Show SMILES CC[C@]12Cc3c(ccc4[nH]ncc34)C1=C(C(=O)CC2)C(F)(F)F |c:16| Show InChI InChI=1S/C17H15F3N2O/c1-2-16-6-5-13(23)15(17(18,19)20)14(16)9-3-4-12-11(8-21-22-12)10(9)7-16/h3-4,8H,2,5-7H2,1H3,(H,21,22)/t16-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.80	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to human ERbeta				Bioorg Med Chem Lett 16: 3896-901 (2006) Article DOI: 10.1016/j.bmcl.2006.05.036 BindingDB Entry DOI: 10.7270/Q24T6J01
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50144851 ((2R,3S)-3-(4-Hydroxy-phenyl)-2-[4-(2-piperidin-1-y...) 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+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity towards human recombinant Estrogen receptor alpha was determined				J Med Chem 47: 2171-5 (2004) Article DOI: 10.1021/jm034243o BindingDB Entry DOI: 10.7270/Q2XK8F08
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50144851 ((2R,3S)-3-(4-Hydroxy-phenyl)-2-[4-(2-piperidin-1-y...) 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+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity towards human recombinant Estrogen receptor alpha was determined				J Med Chem 47: 2171-5 (2004) Article DOI: 10.1021/jm034243o BindingDB Entry DOI: 10.7270/Q2XK8F08
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50185839 (9a-butyl-4-(furan-2-yl)-7-hydroxy-1,2,9,9a-tetrahy...) Show SMILES CCCCC12Cc3cc(O)ccc3C1=C(c1ccco1)C(=O)CC2 |t:15| Show InChI InChI=1S/C21H22O3/c1-2-3-9-21-10-8-17(23)19(18-5-4-11-24-18)20(21)16-7-6-15(22)12-14(16)13-21/h4-7,11-12,22H,2-3,8-10,13H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.10	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to ERbeta by scintillation proximity assay				Bioorg Med Chem Lett 16: 3489-94 (2006) Article DOI: 10.1016/j.bmcl.2006.03.098 BindingDB Entry DOI: 10.7270/Q2R2110X
					More data for this Ligand-Target Pair

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