Compile Data Set for Download or QSAR

Found 62 hits with Last Name = 'bolton' and Initial = 'jl'   

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
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50250422 ((+)-N-methyl-laurotetanine | CHEMBL464099 | N-meth...) Show SMILES COc1cc-2c(C[C@@H]3N(C)CCc4cc(OC)c(OC)c-2c34)cc1O |r| Show InChI InChI=1S/C20H23NO4/c1-21-6-5-11-9-17(24-3)20(25-4)19-13-10-16(23-2)15(22)8-12(13)7-14(21)18(11)19/h8-10,14,22H,5-7H2,1-4H3/t14-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	85	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Tom's of Maine Curated by ChEMBL					Assay Description Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in CHO cells				J Nat Prod 69: 432-5 (2006) Article DOI: 10.1021/np058114h BindingDB Entry DOI: 10.7270/Q2V98907
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50259677 (CHEMBL481839 | escholtzine) Show SMILES CN1[C@H]2Cc3cc4OCOc4cc3[C@@H]1Cc1cc3OCOc3cc21 |r,TLB:0:1:14.15.23:3.12.4| Show InChI InChI=1S/C19H17NO4/c1-20-14-2-10-4-16-18(23-8-21-16)6-12(10)15(20)3-11-5-17-19(7-13(11)14)24-9-22-17/h4-7,14-15H,2-3,8-9H2,1H3/t14-,15-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Tom's of Maine Curated by ChEMBL					Assay Description Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in CHO cells				J Nat Prod 69: 432-5 (2006) Article DOI: 10.1021/np058114h BindingDB Entry DOI: 10.7270/Q2V98907
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM19443 (2-(4-hydroxyphenyl)-3-{4-[2-(piperidin-1-yl)ethoxy...) Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1Oc1ccc(OCCN2CCCCC2)cc1 Show InChI InChI=1S/C27H27NO4S/c29-20-6-4-19(5-7-20)27-26(24-13-8-21(30)18-25(24)33-27)32-23-11-9-22(10-12-23)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	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	7.80	n/a	n/a	n/a	n/a	7.5	22
University of Illinois at Chicago					Assay Description Arzoxifene and its analogues were assayed in the standard ER competitive radioligand binding assay, using full length human recombinant ER-alpha and ...				J Med Chem 50: 2682-92 (2007) Article DOI: 10.1021/jm070079j BindingDB Entry DOI: 10.7270/Q2VQ30Z9
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM19443 (2-(4-hydroxyphenyl)-3-{4-[2-(piperidin-1-yl)ethoxy...) Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1Oc1ccc(OCCN2CCCCC2)cc1 Show InChI InChI=1S/C27H27NO4S/c29-20-6-4-19(5-7-20)27-26(24-13-8-21(30)18-25(24)33-27)32-23-11-9-22(10-12-23)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	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	9.60	n/a	n/a	n/a	n/a	7.5	22
University of Illinois at Chicago					Assay Description Arzoxifene and its analogues were assayed in the standard ER competitive radioligand binding assay, using full length human recombinant ER-alpha and ...				J Med Chem 50: 2682-92 (2007) Article DOI: 10.1021/jm070079j BindingDB Entry DOI: 10.7270/Q2VQ30Z9
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM19446 (2-phenyl-3-{4-[2-(piperidin-1-yl)ethoxy]phenoxy}-1...) Show SMILES Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(sc2c1)-c1ccccc1 Show InChI InChI=1S/C27H27NO3S/c29-21-9-14-24-25(19-21)32-27(20-7-3-1-4-8-20)26(24)31-23-12-10-22(11-13-23)30-18-17-28-15-5-2-6-16-28/h1,3-4,7-14,19,29H,2,5-6,15-18H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	10.9	n/a	n/a	n/a	n/a	7.5	22
University of Illinois at Chicago					Assay Description Arzoxifene and its analogues were assayed in the standard ER competitive radioligand binding assay, using full length human recombinant ER-alpha and ...				J Med Chem 50: 2682-92 (2007) Article DOI: 10.1021/jm070079j BindingDB Entry DOI: 10.7270/Q2VQ30Z9
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM19446 (2-phenyl-3-{4-[2-(piperidin-1-yl)ethoxy]phenoxy}-1...) Show SMILES Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(sc2c1)-c1ccccc1 Show InChI InChI=1S/C27H27NO3S/c29-21-9-14-24-25(19-21)32-27(20-7-3-1-4-8-20)26(24)31-23-12-10-22(11-13-23)30-18-17-28-15-5-2-6-16-28/h1,3-4,7-14,19,29H,2,5-6,15-18H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	16.3	n/a	n/a	n/a	n/a	7.5	22
University of Illinois at Chicago					Assay Description Arzoxifene and its analogues were assayed in the standard ER competitive radioligand binding assay, using full length human recombinant ER-alpha and ...				J Med Chem 50: 2682-92 (2007) Article DOI: 10.1021/jm070079j BindingDB Entry DOI: 10.7270/Q2VQ30Z9
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM19444 (2-(4-fluorophenyl)-3-{4-[2-(piperidin-1-yl)ethoxy]...) Show SMILES Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(sc2c1)-c1ccc(F)cc1 Show InChI InChI=1S/C27H26FNO3S/c28-20-6-4-19(5-7-20)27-26(24-13-8-21(30)18-25(24)33-27)32-23-11-9-22(10-12-23)31-17-16-29-14-2-1-3-15-29/h4-13,18,30H,1-3,14-17H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	17.2	n/a	n/a	n/a	n/a	7.5	22
University of Illinois at Chicago					Assay Description Arzoxifene and its analogues were assayed in the standard ER competitive radioligand binding assay, using full length human recombinant ER-alpha and ...				J Med Chem 50: 2682-92 (2007) Article DOI: 10.1021/jm070079j BindingDB Entry DOI: 10.7270/Q2VQ30Z9
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM19448 (2-(4-aminophenyl)-3-{4-[2-(piperidin-1-yl)ethoxy]p...) Show SMILES Nc1ccc(cc1)-c1sc2cc(O)ccc2c1Oc1ccc(OCCN2CCCCC2)cc1 Show InChI InChI=1S/C27H28N2O3S/c28-20-6-4-19(5-7-20)27-26(24-13-8-21(30)18-25(24)33-27)32-23-11-9-22(10-12-23)31-17-16-29-14-2-1-3-15-29/h4-13,18,30H,1-3,14-17,28H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	19.3	n/a	n/a	n/a	n/a	7.5	22
University of Illinois at Chicago					Assay Description Arzoxifene and its analogues were assayed in the standard ER competitive radioligand binding assay, using full length human recombinant ER-alpha and ...				J Med Chem 50: 2682-92 (2007) Article DOI: 10.1021/jm070079j BindingDB Entry DOI: 10.7270/Q2VQ30Z9
					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	20.6	n/a	n/a	n/a	n/a	7.5	22
University of Illinois at Chicago					Assay Description Arzoxifene and its analogues were assayed in the standard ER competitive radioligand binding assay, using full length human recombinant ER-alpha and ...				J Med Chem 50: 2682-92 (2007) Article DOI: 10.1021/jm070079j BindingDB Entry DOI: 10.7270/Q2VQ30Z9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor (Homo sapiens (Human))	BDBM19442 (2-(4-methoxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)p...) Show SMILES COc1ccc(cc1)-c1sc2cc(O)ccc2c1Oc1ccc(OCCN2CCCCC2)cc1 Show InChI InChI=1S/C28H29NO4S/c1-31-22-8-5-20(6-9-22)28-27(25-14-7-21(30)19-26(25)34-28)33-24-12-10-23(11-13-24)32-18-17-29-15-3-2-4-16-29/h5-14,19,30H,2-4,15-18H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	21.5	n/a	n/a	n/a	n/a	7.5	22
University of Illinois at Chicago					Assay Description Arzoxifene and its analogues were assayed in the standard ER competitive radioligand binding assay, using full length human recombinant ER-alpha and ...				J Med Chem 50: 2682-92 (2007) Article DOI: 10.1021/jm070079j BindingDB Entry DOI: 10.7270/Q2VQ30Z9
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM19445 (2-(4-bromophenyl)-3-{4-[2-(piperidin-1-yl)ethoxy]p...) Show SMILES Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(sc2c1)-c1ccc(Br)cc1 Show InChI InChI=1S/C27H26BrNO3S/c28-20-6-4-19(5-7-20)27-26(24-13-8-21(30)18-25(24)33-27)32-23-11-9-22(10-12-23)31-17-16-29-14-2-1-3-15-29/h4-13,18,30H,1-3,14-17H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	7.5	22
University of Illinois at Chicago					Assay Description Arzoxifene and its analogues were assayed in the standard ER competitive radioligand binding assay, using full length human recombinant ER-alpha and ...				J Med Chem 50: 2682-92 (2007) Article DOI: 10.1021/jm070079j BindingDB Entry DOI: 10.7270/Q2VQ30Z9
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM19447 (2-(4-methanesulfonylphenyl)-3-{4-[2-(piperidin-1-y...) Show SMILES CS(=O)(=O)c1ccc(cc1)-c1sc2cc(O)ccc2c1Oc1ccc(OCCN2CCCCC2)cc1 Show InChI InChI=1S/C28H29NO5S2/c1-36(31,32)24-12-5-20(6-13-24)28-27(25-14-7-21(30)19-26(25)35-28)34-23-10-8-22(9-11-23)33-18-17-29-15-3-2-4-16-29/h5-14,19,30H,2-4,15-18H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	7.5	22
University of Illinois at Chicago					Assay Description Arzoxifene and its analogues were assayed in the standard ER competitive radioligand binding assay, using full length human recombinant ER-alpha and ...				J Med Chem 50: 2682-92 (2007) Article DOI: 10.1021/jm070079j BindingDB Entry DOI: 10.7270/Q2VQ30Z9
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM19444 (2-(4-fluorophenyl)-3-{4-[2-(piperidin-1-yl)ethoxy]...) Show SMILES Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(sc2c1)-c1ccc(F)cc1 Show InChI InChI=1S/C27H26FNO3S/c28-20-6-4-19(5-7-20)27-26(24-13-8-21(30)18-25(24)33-27)32-23-11-9-22(10-12-23)31-17-16-29-14-2-1-3-15-29/h4-13,18,30H,1-3,14-17H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	27.9	n/a	n/a	n/a	n/a	7.5	22
University of Illinois at Chicago					Assay Description Arzoxifene and its analogues were assayed in the standard ER competitive radioligand binding assay, using full length human recombinant ER-alpha and ...				J Med Chem 50: 2682-92 (2007) Article DOI: 10.1021/jm070079j BindingDB Entry DOI: 10.7270/Q2VQ30Z9
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM19450 (2-{4-[(2-chloroethyl)amino]phenyl}-3-{4-[2-(piperi...) Show SMILES Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(sc2c1)-c1ccc(NCCCl)cc1 Show InChI InChI=1S/C29H31ClN2O3S/c30-14-15-31-22-6-4-21(5-7-22)29-28(26-13-8-23(33)20-27(26)36-29)35-25-11-9-24(10-12-25)34-19-18-32-16-2-1-3-17-32/h4-13,20,31,33H,1-3,14-19H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	35.6	n/a	n/a	n/a	n/a	7.5	22
University of Illinois at Chicago					Assay Description Arzoxifene and its analogues were assayed in the standard ER competitive radioligand binding assay, using full length human recombinant ER-alpha and ...				J Med Chem 50: 2682-92 (2007) Article DOI: 10.1021/jm070079j BindingDB Entry DOI: 10.7270/Q2VQ30Z9
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM19448 (2-(4-aminophenyl)-3-{4-[2-(piperidin-1-yl)ethoxy]p...) Show SMILES Nc1ccc(cc1)-c1sc2cc(O)ccc2c1Oc1ccc(OCCN2CCCCC2)cc1 Show InChI InChI=1S/C27H28N2O3S/c28-20-6-4-19(5-7-20)27-26(24-13-8-21(30)18-25(24)33-27)32-23-11-9-22(10-12-23)31-17-16-29-14-2-1-3-15-29/h4-13,18,30H,1-3,14-17,28H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	48.6	n/a	n/a	n/a	n/a	7.5	22
University of Illinois at Chicago					Assay Description Arzoxifene and its analogues were assayed in the standard ER competitive radioligand binding assay, using full length human recombinant ER-alpha and ...				J Med Chem 50: 2682-92 (2007) Article DOI: 10.1021/jm070079j BindingDB Entry DOI: 10.7270/Q2VQ30Z9
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM19442 (2-(4-methoxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)p...) Show SMILES COc1ccc(cc1)-c1sc2cc(O)ccc2c1Oc1ccc(OCCN2CCCCC2)cc1 Show InChI InChI=1S/C28H29NO4S/c1-31-22-8-5-20(6-9-22)28-27(25-14-7-21(30)19-26(25)34-28)33-24-12-10-23(11-13-24)32-18-17-29-15-3-2-4-16-29/h5-14,19,30H,2-4,15-18H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	66.3	n/a	n/a	n/a	n/a	7.5	22
University of Illinois at Chicago					Assay Description Arzoxifene and its analogues were assayed in the standard ER competitive radioligand binding assay, using full length human recombinant ER-alpha and ...				J Med Chem 50: 2682-92 (2007) Article DOI: 10.1021/jm070079j BindingDB Entry DOI: 10.7270/Q2VQ30Z9
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM19445 (2-(4-bromophenyl)-3-{4-[2-(piperidin-1-yl)ethoxy]p...) Show SMILES Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(sc2c1)-c1ccc(Br)cc1 Show InChI InChI=1S/C27H26BrNO3S/c28-20-6-4-19(5-7-20)27-26(24-13-8-21(30)18-25(24)33-27)32-23-11-9-22(10-12-23)31-17-16-29-14-2-1-3-15-29/h4-13,18,30H,1-3,14-17H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	66.7	n/a	n/a	n/a	n/a	7.5	22
University of Illinois at Chicago					Assay Description Arzoxifene and its analogues were assayed in the standard ER competitive radioligand binding assay, using full length human recombinant ER-alpha and ...				J Med Chem 50: 2682-92 (2007) Article DOI: 10.1021/jm070079j BindingDB Entry DOI: 10.7270/Q2VQ30Z9
					More data for this Ligand-Target Pair
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	557	n/a	n/a	n/a	n/a	7.5	22
University of Illinois at Chicago					Assay Description Arzoxifene and its analogues were assayed in the standard ER competitive radioligand binding assay, using full length human recombinant ER-alpha and ...				J Med Chem 50: 2682-92 (2007) Article DOI: 10.1021/jm070079j BindingDB Entry DOI: 10.7270/Q2VQ30Z9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor (Homo sapiens (Human))	BDBM19449 (2-chloro-N-[4-(6-hydroxy-3-{4-[2-(piperidin-1-yl)e...) Show SMILES Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(sc2c1)-c1ccc(NC(=O)CCl)cc1 Show InChI InChI=1S/C29H29ClN2O4S/c30-19-27(34)31-21-6-4-20(5-7-21)29-28(25-13-8-22(33)18-26(25)37-29)36-24-11-9-23(10-12-24)35-17-16-32-14-2-1-3-15-32/h4-13,18,33H,1-3,14-17,19H2,(H,31,34)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	666	n/a	n/a	n/a	n/a	7.5	22
University of Illinois at Chicago					Assay Description Arzoxifene and its analogues were assayed in the standard ER competitive radioligand binding assay, using full length human recombinant ER-alpha and ...				J Med Chem 50: 2682-92 (2007) Article DOI: 10.1021/jm070079j BindingDB Entry DOI: 10.7270/Q2VQ30Z9
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM19450 (2-{4-[(2-chloroethyl)amino]phenyl}-3-{4-[2-(piperi...) Show SMILES Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(sc2c1)-c1ccc(NCCCl)cc1 Show InChI InChI=1S/C29H31ClN2O3S/c30-14-15-31-22-6-4-21(5-7-22)29-28(26-13-8-23(33)20-27(26)36-29)35-25-11-9-24(10-12-25)34-19-18-32-16-2-1-3-17-32/h4-13,20,31,33H,1-3,14-19H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.60E+3	n/a	n/a	n/a	n/a	7.5	22
University of Illinois at Chicago					Assay Description Arzoxifene and its analogues were assayed in the standard ER competitive radioligand binding assay, using full length human recombinant ER-alpha and ...				J Med Chem 50: 2682-92 (2007) Article DOI: 10.1021/jm070079j BindingDB Entry DOI: 10.7270/Q2VQ30Z9
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM19447 (2-(4-methanesulfonylphenyl)-3-{4-[2-(piperidin-1-y...) Show SMILES CS(=O)(=O)c1ccc(cc1)-c1sc2cc(O)ccc2c1Oc1ccc(OCCN2CCCCC2)cc1 Show InChI InChI=1S/C28H29NO5S2/c1-36(31,32)24-12-5-20(6-13-24)28-27(25-14-7-21(30)19-26(25)35-28)34-23-10-8-22(9-11-23)33-18-17-29-15-3-2-4-16-29/h5-14,19,30H,2-4,15-18H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.80E+3	n/a	n/a	n/a	n/a	7.5	22
University of Illinois at Chicago					Assay Description Arzoxifene and its analogues were assayed in the standard ER competitive radioligand binding assay, using full length human recombinant ER-alpha and ...				J Med Chem 50: 2682-92 (2007) Article DOI: 10.1021/jm070079j BindingDB Entry DOI: 10.7270/Q2VQ30Z9
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM19449 (2-chloro-N-[4-(6-hydroxy-3-{4-[2-(piperidin-1-yl)e...) Show SMILES Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(sc2c1)-c1ccc(NC(=O)CCl)cc1 Show InChI InChI=1S/C29H29ClN2O4S/c30-19-27(34)31-21-6-4-20(5-7-21)29-28(25-13-8-22(33)18-26(25)37-29)36-24-11-9-23(10-12-24)35-17-16-32-14-2-1-3-15-32/h4-13,18,33H,1-3,14-17,19H2,(H,31,34)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.36E+3	n/a	n/a	n/a	n/a	7.5	22
University of Illinois at Chicago					Assay Description Arzoxifene and its analogues were assayed in the standard ER competitive radioligand binding assay, using full length human recombinant ER-alpha and ...				J Med Chem 50: 2682-92 (2007) Article DOI: 10.1021/jm070079j BindingDB Entry DOI: 10.7270/Q2VQ30Z9
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50259677 (CHEMBL481839 | escholtzine) Show SMILES CN1[C@H]2Cc3cc4OCOc4cc3[C@@H]1Cc1cc3OCOc3cc21 |r,TLB:0:1:14.15.23:3.12.4| Show InChI InChI=1S/C19H17NO4/c1-20-14-2-10-4-16-18(23-8-21-16)6-12(10)15(20)3-11-5-17-19(7-13(11)14)24-9-22-17/h4-7,14-15H,2-3,8-9H2,1H3/t14-,15-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.34E+4	n/a	n/a	n/a	n/a	n/a	n/a
Tom's of Maine Curated by ChEMBL					Assay Description Inhibition of CYP3A4				J Nat Prod 69: 432-5 (2006) Article DOI: 10.1021/np058114h BindingDB Entry DOI: 10.7270/Q2V98907
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 7 (Homo sapiens (Human))	BDBM50259746 ((4-Hydroxyphenyl)ethyl trans-ferulate | CHEMBL4812...) Show SMILES COc1cc(\C=C\C(=O)OCCc2ccc(O)cc2)ccc1O Show InChI InChI=1S/C18H18O5/c1-22-17-12-14(4-8-16(17)20)5-9-18(21)23-11-10-13-2-6-15(19)7-3-13/h2-9,12,19-20H,10-11H2,1H3/b9-5+	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4.76E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cells by liquid scintillation counting				J Nat Prod 69: 536-41 (2006) Article DOI: 10.1021/np050301s BindingDB Entry DOI: 10.7270/Q2ST7PM1
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50217942 (2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chr...) Show SMILES C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(O)c4c(cc(O)cc4=O)oc3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |r| Show InChI InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-30,32-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>8.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Tom's of Maine Curated by ChEMBL					Assay Description Inhibition of CYP3A4				J Nat Prod 69: 432-5 (2006) Article DOI: 10.1021/np058114h BindingDB Entry DOI: 10.7270/Q2V98907
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50377936 (CALIFORNIDINE) Show SMILES C[N+]1(C)[C@H]2Cc3cc4OCOc4cc3[C@@H]1Cc1cc3COCc3cc21 |r| Show InChI InChI=1S/C21H22NO3/c1-22(2)18-6-13-7-20-21(25-11-24-20)8-17(13)19(22)5-12-3-14-9-23-10-15(14)4-16(12)18/h3-4,7-8,18-19H,5-6,9-11H2,1-2H3/q+1/t18-,19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>8.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Tom's of Maine Curated by ChEMBL					Assay Description Inhibition of CYP3A4				J Nat Prod 69: 432-5 (2006) Article DOI: 10.1021/np058114h BindingDB Entry DOI: 10.7270/Q2V98907
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50377937 (PROTOPINE) Show SMILES CN1CCc2cc3OCOc3cc2C(=O)Cc2cc3OCOc3cc2C1 Show InChI InChI=1S/C20H19NO5/c1-21-3-2-12-5-17-20(26-11-23-17)8-15(12)16(22)4-13-6-18-19(25-10-24-18)7-14(13)9-21/h5-8H,2-4,9-11H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>8.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Tom's of Maine Curated by ChEMBL					Assay Description Inhibition of CYP3A4				J Nat Prod 69: 432-5 (2006) Article DOI: 10.1021/np058114h BindingDB Entry DOI: 10.7270/Q2V98907
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 7 (Homo sapiens (Human))	BDBM50071370 ((3R,8S)-falcarindiol | (3R,8S,)-heptadeca-1,9-dien...) Show SMILES CCCCCCC\C=C/[C@H](O)C#CC#C[C@H](O)C=C |r| Show InChI InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10-/t16-,17+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.18E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cells by liquid scintillation counting				J Nat Prod 69: 536-41 (2006) Article DOI: 10.1021/np050301s BindingDB Entry DOI: 10.7270/Q2ST7PM1
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 7 (Homo sapiens (Human))	BDBM50250299 ((9Z,11S,16R)-dihydroxyoctadeca-9,17-dien-12,14-diy...) Show SMILES CC(=O)OCCCCCCCC\C=C/[C@H](O)C#CC#C[C@H](O)C=C |r| Show InChI InChI=1S/C20H28O4/c1-3-19(22)14-11-12-16-20(23)15-10-8-6-4-5-7-9-13-17-24-18(2)21/h3,10,15,19-20,22-23H,1,4-9,13,17H2,2H3/b15-10-/t19-,20+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.18E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cells by liquid scintillation counting				J Nat Prod 69: 536-41 (2006) Article DOI: 10.1021/np050301s BindingDB Entry DOI: 10.7270/Q2ST7PM1
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 7 (Homo sapiens (Human))	BDBM50241315 ((Z)-3-butylideneisobenzofuran-1(3H)-one | CHEMBL24...) Show SMILES CCC\C=C1/OC(=O)c2ccccc12 Show InChI InChI=1S/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3/b11-8-	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.27E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cells by liquid scintillation counting				J Nat Prod 69: 536-41 (2006) Article DOI: 10.1021/np050301s BindingDB Entry DOI: 10.7270/Q2ST7PM1
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 7 (Homo sapiens (Human))	BDBM50259759 ((S)-8-hydroxy-1-methoxy-, Z-9-heptadecene-4,6-diyn...) Show SMILES CCCCCCC\C=C/[C@H](O)C#CC#CC(=O)CCOC |r| Show InChI InChI=1S/C18H26O3/c1-3-4-5-6-7-8-9-12-17(19)13-10-11-14-18(20)15-16-21-2/h9,12,17,19H,3-8,15-16H2,1-2H3/b12-9-/t17-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.50E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Illinois at Chicago Curated by ChEMBL					Assay Description Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cells by liquid scintillation counting				J Nat Prod 69: 536-41 (2006) Article DOI: 10.1021/np050301s BindingDB Entry DOI: 10.7270/Q2ST7PM1
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50240972 (5,7-Dihydroxy-2-(4-hydroxy-phenyl)-8-(3-methyl-but...) Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1c(-[#8])cc(-[#8])c2c1oc(cc2=O)-c1ccc(-[#8])cc1 Show InChI InChI=1S/C20H18O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9-10,21-23H,8H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE 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
TBA Curated by ChEMBL					Assay Description Estrogenic activity at ERalpha in human Ishikawa cells assessed as induction of alkaline phosphatase activity using p-nitrophenol as substrate treate...				J Nat Prod 81: 966-975 (2018) Article DOI: 10.1021/acs.jnatprod.7b01070 BindingDB Entry DOI: 10.7270/Q2DV1NKT
					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	0.0300	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Estrogenic activity at ERbeta (unknown origin) expressed in human MDA-MB-231/beta41 cells after 18 hrs by renilla luciferase reporter gene assay				J Nat Prod 81: 966-975 (2018) Article DOI: 10.1021/acs.jnatprod.7b01070 BindingDB Entry DOI: 10.7270/Q2DV1NKT
					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	n/a	n/a	0.0300	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Estrogenic activity at ERalpha in human Ishikawa cells assessed as induction of alkaline phosphatase activity using p-nitrophenol as substrate treate...				J Nat Prod 81: 966-975 (2018) Article DOI: 10.1021/acs.jnatprod.7b01070 BindingDB Entry DOI: 10.7270/Q2DV1NKT
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor (Homo sapiens (Human))	BDBM50106635 ((+/-)-2,3-bis(4-hydroxyphenyl)propanenitrile | 2,3...) Show SMILES Oc1ccc(CC(C#N)c2ccc(O)cc2)cc1 Show InChI InChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	80	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Estrogenic activity at ERalpha in human Ishikawa cells assessed as induction of alkaline phosphatase activity using p-nitrophenol as substrate treate...				J Nat Prod 81: 966-975 (2018) Article DOI: 10.1021/acs.jnatprod.7b01070 BindingDB Entry DOI: 10.7270/Q2DV1NKT
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM19460 ((2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methyl...) Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1c(-[#8])cc(-[#8])c2-[#6](=O)-[#6]-[#6@H](-[#8]-c12)-c1ccc(-[#8])cc1 |r| Show InChI InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/t18-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	5	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Estrogenic activity at ERalpha in human Ishikawa cells assessed as induction of alkaline phosphatase activity using p-nitrophenol as substrate treate...				J Nat Prod 81: 966-975 (2018) Article DOI: 10.1021/acs.jnatprod.7b01070 BindingDB Entry DOI: 10.7270/Q2DV1NKT
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50106635 ((+/-)-2,3-bis(4-hydroxyphenyl)propanenitrile | 2,3...) Show SMILES Oc1ccc(CC(C#N)c2ccc(O)cc2)cc1 Show InChI InChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	20	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Estrogenic activity at ERbeta (unknown origin) expressed in human MDA-MB-231/beta41 cells after 18 hrs by renilla luciferase reporter gene assay				J Nat Prod 81: 966-975 (2018) Article DOI: 10.1021/acs.jnatprod.7b01070 BindingDB Entry DOI: 10.7270/Q2DV1NKT
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor beta (Homo sapiens (Human))	BDBM19460 ((2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methyl...) Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1c(-[#8])cc(-[#8])c2-[#6](=O)-[#6]-[#6@H](-[#8]-c12)-c1ccc(-[#8])cc1 |r| Show InChI InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/t18-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	5	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Estrogenic activity at ERbeta (unknown origin) expressed in human MDA-MB-231/beta41 cells after 18 hrs by renilla luciferase reporter gene assay				J Nat Prod 81: 966-975 (2018) Article DOI: 10.1021/acs.jnatprod.7b01070 BindingDB Entry DOI: 10.7270/Q2DV1NKT
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM19459 (5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one...) Show SMILES Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H	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	2.40	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Estrogenic activity at ERbeta (unknown origin) expressed in human MDA-MB-231/beta41 cells after 18 hrs by renilla luciferase reporter gene assay				J Nat Prod 81: 966-975 (2018) Article DOI: 10.1021/acs.jnatprod.7b01070 BindingDB Entry DOI: 10.7270/Q2DV1NKT
					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	1	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Estrogenic activity at ERalpha in human Ishikawa cells assessed as induction of alkaline phosphatase activity using p-nitrophenol as substrate treate...				J Nat Prod 81: 966-975 (2018) Article DOI: 10.1021/acs.jnatprod.7b01070 BindingDB Entry DOI: 10.7270/Q2DV1NKT
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50240972 (5,7-Dihydroxy-2-(4-hydroxy-phenyl)-8-(3-methyl-but...) Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1c(-[#8])cc(-[#8])c2c1oc(cc2=O)-c1ccc(-[#8])cc1 Show InChI InChI=1S/C20H18O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9-10,21-23H,8H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	3.5	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Estrogenic activity at ERbeta (unknown origin) expressed in human MDA-MB-231/beta41 cells after 18 hrs by renilla luciferase reporter gene assay				J Nat Prod 81: 966-975 (2018) Article DOI: 10.1021/acs.jnatprod.7b01070 BindingDB Entry DOI: 10.7270/Q2DV1NKT
					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	0.200	n/a	n/a	n/a	n/a
Hallertauer Hopfenveredelung GmbH Curated by ChEMBL					Assay Description Estrogenic activity at estrogen receptor alpha in human Ishikawa cells assessed as induction of alkaline phosphatase activity using p-Nitrophenol pho...				J Nat Prod 80: 2284-2294 (2017) Article DOI: 10.1021/acs.jnatprod.7b00284 BindingDB Entry DOI: 10.7270/Q2JH3PSG
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor (Homo sapiens (Human))	BDBM50252521 (CHEMBL492828 | isoxanthohumol) Show SMILES [#6]-[#8]-c1cc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c2-[#8]-[#6](-[#6]-[#6](=O)-c12)-c1ccc(-[#8])cc1 Show InChI InChI=1S/C21H22O5/c1-12(2)4-9-15-16(23)10-19(25-3)20-17(24)11-18(26-21(15)20)13-5-7-14(22)8-6-13/h4-8,10,18,22-23H,9,11H2,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a
Hallertauer Hopfenveredelung GmbH Curated by ChEMBL					Assay Description Estrogenic activity at estrogen receptor alpha in human Ishikawa cells assessed as induction of alkaline phosphatase activity using p-Nitrophenol pho...				J Nat Prod 80: 2284-2294 (2017) Article DOI: 10.1021/acs.jnatprod.7b00284 BindingDB Entry DOI: 10.7270/Q2JH3PSG
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM19460 ((2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methyl...) Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1c(-[#8])cc(-[#8])c2-[#6](=O)-[#6]-[#6@H](-[#8]-c12)-c1ccc(-[#8])cc1 |r| Show InChI InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/t18-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	7	n/a	n/a	n/a	n/a
Hallertauer Hopfenveredelung GmbH Curated by ChEMBL					Assay Description Estrogenic activity at estrogen receptor alpha in human Ishikawa cells assessed as induction of alkaline phosphatase activity using p-Nitrophenol pho...				J Nat Prod 80: 2284-2294 (2017) Article DOI: 10.1021/acs.jnatprod.7b00284 BindingDB Entry DOI: 10.7270/Q2JH3PSG
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM58016 (2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-5,7-bis...) Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1c(-[#8])cc2-[#8]-[#6](-[#6]-[#6](=O)-c2c1-[#8])-c1ccc(-[#8])cc1 Show InChI InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-18-19(20(14)24)16(23)10-17(25-18)12-4-6-13(21)7-5-12/h3-7,9,17,21-22,24H,8,10H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	400	n/a	n/a	n/a	n/a
Hallertauer Hopfenveredelung GmbH Curated by ChEMBL					Assay Description Estrogenic activity at estrogen receptor alpha in human Ishikawa cells assessed as induction of alkaline phosphatase activity using p-Nitrophenol pho...				J Nat Prod 80: 2284-2294 (2017) Article DOI: 10.1021/acs.jnatprod.7b00284 BindingDB Entry DOI: 10.7270/Q2JH3PSG
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 7 (Homo sapiens (Human))	BDBM78940 (METHIOTHEPIN | MLS000859918 | Methiothepin mesylat...) Show SMILES CSc1ccc2Sc3ccccc3CC(N3CCN(C)CC3)c2c1 Show InChI InChI=1S/C20H24N2S2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,14,18H,9-13H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	0.600	n/a	n/a	n/a	n/a
Tom's of Maine Curated by ChEMBL					Assay Description Displacement of [3H]lysergic acid from human recombinant 5HT7 receptor expressed in CHO cells				J Nat Prod 69: 432-5 (2006) Article DOI: 10.1021/np058114h BindingDB Entry DOI: 10.7270/Q2V98907
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM30704 ((phenylmethyl) N-[[(6aR,9S,10aR)-4,7-dimethyl-6,6a...) Show SMILES CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@H]2[C@H]1Cc1cn(C)c3cccc2c13 Show InChI InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/t18-,21+,23+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	7.5	n/a	n/a	n/a	n/a
Tom's of Maine Curated by ChEMBL					Assay Description Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in CHO cells				J Nat Prod 69: 432-5 (2006) Article DOI: 10.1021/np058114h BindingDB Entry DOI: 10.7270/Q2V98907
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50259677 (CHEMBL481839 | escholtzine) Show SMILES CN1[C@H]2Cc3cc4OCOc4cc3[C@@H]1Cc1cc3OCOc3cc21 |r,TLB:0:1:14.15.23:3.12.4| Show InChI InChI=1S/C19H17NO4/c1-20-14-2-10-4-16-18(23-8-21-16)6-12(10)15(20)3-11-5-17-19(7-13(11)14)24-9-22-17/h4-7,14-15H,2-3,8-9H2,1H3/t14-,15-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.10E+4	n/a	n/a	n/a	n/a
Tom's of Maine Curated by ChEMBL					Assay Description Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in CHO cells				J Nat Prod 69: 432-5 (2006) Article DOI: 10.1021/np058114h BindingDB Entry DOI: 10.7270/Q2V98907
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50250422 ((+)-N-methyl-laurotetanine | CHEMBL464099 | N-meth...) Show SMILES COc1cc-2c(C[C@@H]3N(C)CCc4cc(OC)c(OC)c-2c34)cc1O |r| Show InChI InChI=1S/C20H23NO4/c1-21-6-5-11-9-17(24-3)20(25-4)19-13-10-16(23-2)15(22)8-12(13)7-14(21)18(11)19/h8-10,14,22H,5-7H2,1-4H3/t14-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	160	n/a	n/a	n/a	n/a
Tom's of Maine Curated by ChEMBL					Assay Description Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in CHO cells				J Nat Prod 69: 432-5 (2006) Article DOI: 10.1021/np058114h BindingDB Entry DOI: 10.7270/Q2V98907
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50259678 (CHEMBL480663 | caryachine) Show SMILES COc1cc2C[C@@H]3N(C)[C@@H](Cc4cc5OCOc5cc34)c2cc1O |r,THB:8:7:10.11.19:5.20.4| Show InChI InChI=1S/C19H19NO4/c1-20-14-4-11-6-18-19(24-9-23-18)8-13(11)15(20)3-10-5-17(22-2)16(21)7-12(10)14/h5-8,14-15,21H,3-4,9H2,1-2H3/t14-,15-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	9.00E+3	n/a	n/a	n/a	n/a
Tom's of Maine Curated by ChEMBL					Assay Description Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in CHO cells				J Nat Prod 69: 432-5 (2006) Article DOI: 10.1021/np058114h BindingDB Entry DOI: 10.7270/Q2V98907
					More data for this Ligand-Target Pair

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