Compile Data Set for Download or QSAR

Found 1685 hits with Last Name = 'zhao' and Initial = 's'   

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
Androgen Receptor (Homo sapiens (Human))	BDBM18161 ((1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethy...) Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C |r| Show InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG MMDB PC cid PC sid PDB UniChem Patents	PDB Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Ligand Pharmaceuticals Curated by ChEMBL					Assay Description Binding affinity to human androgen receptor expressed in monkey COS7 cells by whole cell binding assay				Bioorg Med Chem Lett 18: 3431-5 (2008) Article DOI: 10.1016/j.bmcl.2008.03.085 BindingDB Entry DOI: 10.7270/Q25M66J9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase receptor FLT3 (Homo sapiens (Human))	BDBM50020310 (CHEMBL3288854) Show SMILES CN1CCN(CCC(=O)Nc2c(C)[nH]c(\C=C3/C(=O)Nc4ccc(F)cc34)c2C)CC1 Show InChI InChI=1S/C23H28FN5O2/c1-14-20(13-18-17-12-16(24)4-5-19(17)26-23(18)31)25-15(2)22(14)27-21(30)6-7-29-10-8-28(3)9-11-29/h4-5,12-13,25H,6-11H2,1-3H3,(H,26,31)(H,27,30)/b18-13-	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	<0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Qilu Pharmaceutical Co, Ltd Curated by ChEMBL					Assay Description Binding affinity to FLT3 (unknown origin)				Eur J Med Chem 82: 139-51 (2014) Article DOI: 10.1016/j.ejmech.2014.05.051 BindingDB Entry DOI: 10.7270/Q2F1918D
					More data for this Ligand-Target Pair
Focal adhesion kinase 1/vascular endothelial growth factor receptor 3 (Homo sapiens (Human))	BDBM50020310 (CHEMBL3288854) Show SMILES CN1CCN(CCC(=O)Nc2c(C)[nH]c(\C=C3/C(=O)Nc4ccc(F)cc34)c2C)CC1 Show InChI InChI=1S/C23H28FN5O2/c1-14-20(13-18-17-12-16(24)4-5-19(17)26-23(18)31)25-15(2)22(14)27-21(30)6-7-29-10-8-28(3)9-11-29/h4-5,12-13,25H,6-11H2,1-3H3,(H,26,31)(H,27,30)/b18-13-	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	<0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Qilu Pharmaceutical Co, Ltd Curated by ChEMBL					Assay Description Binding affinity to VEGFR3 (unknown origin)				Eur J Med Chem 82: 139-51 (2014) Article DOI: 10.1016/j.ejmech.2014.05.051 BindingDB Entry DOI: 10.7270/Q2F1918D
					More data for this Ligand-Target Pair
Androgen Receptor (Homo sapiens (Human))	BDBM18605 (6-[bis(2,2,2-trifluoroethyl)amino]-4-(difluorometh...) Show SMILES FC(F)c1cc(=O)[nH]c2ccc(cc12)N(CC(F)(F)F)CC(F)(F)F Show InChI InChI=1S/C14H10F8N2O/c15-12(16)9-4-11(25)23-10-2-1-7(3-8(9)10)24(5-13(17,18)19)6-14(20,21)22/h1-4,12H,5-6H2,(H,23,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.400	n/a	n/a	n/a	0.5	n/a	n/a	n/a	n/a
Ligand Pharmaceuticals Inc.					Assay Description The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...				Bioorg Med Chem Lett 17: 1527-31 (2007) Article DOI: 10.1016/j.bmcl.2007.01.001 BindingDB Entry DOI: 10.7270/Q2XS5SP9
					More data for this Ligand-Target Pair
Androgen Receptor (Homo sapiens (Human))	BDBM18578 (6-[bis(2,2-difluoroethyl)amino]-4-(trifluoromethyl...) Show SMILES FC(F)CN(CC(F)F)c1ccc2[nH]c(=O)cc(c2c1)C(F)(F)F Show InChI InChI=1S/C14H11F7N2O/c15-11(16)5-23(6-12(17)18)7-1-2-10-8(3-7)9(14(19,20)21)4-13(24)22-10/h1-4,11-12H,5-6H2,(H,22,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.5	-55.2	n/a	n/a	0.400	n/a	n/a	7.4	37
Ligand Pharmaceuticals Inc.					Assay Description The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...				Bioorg Med Chem Lett 17: 1527-31 (2007) Article DOI: 10.1016/j.bmcl.2007.01.001 BindingDB Entry DOI: 10.7270/Q2XS5SP9
					More data for this Ligand-Target Pair
Androgen Receptor (Homo sapiens (Human))	BDBM18607 (6-[bis(2,2,2-trifluoroethyl)amino]-4-bromo-1,2-dih...) Show SMILES FC(F)(F)CN(CC(F)(F)F)c1ccc2[nH]c(=O)cc(Br)c2c1 Show InChI InChI=1S/C13H9BrF6N2O/c14-9-4-11(23)21-10-2-1-7(3-8(9)10)22(5-12(15,16)17)6-13(18,19)20/h1-4H,5-6H2,(H,21,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.5	n/a	n/a	n/a	1	n/a	n/a	n/a	n/a
Ligand Pharmaceuticals Inc.					Assay Description The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...				Bioorg Med Chem Lett 17: 1527-31 (2007) Article DOI: 10.1016/j.bmcl.2007.01.001 BindingDB Entry DOI: 10.7270/Q2XS5SP9
					More data for this Ligand-Target Pair
Androgen Receptor (Homo sapiens (Human))	BDBM18606 (6-[bis(2,2,2-trifluoroethyl)amino]-4-chloro-1,2-di...) Show SMILES FC(F)(F)CN(CC(F)(F)F)c1ccc2[nH]c(=O)cc(Cl)c2c1 Show InChI InChI=1S/C13H9ClF6N2O/c14-9-4-11(23)21-10-2-1-7(3-8(9)10)22(5-12(15,16)17)6-13(18,19)20/h1-4H,5-6H2,(H,21,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.5	n/a	n/a	n/a	0.890	n/a	n/a	n/a	n/a
Ligand Pharmaceuticals Inc.					Assay Description The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...				Bioorg Med Chem Lett 17: 1527-31 (2007) Article DOI: 10.1016/j.bmcl.2007.01.001 BindingDB Entry DOI: 10.7270/Q2XS5SP9
					More data for this Ligand-Target Pair
HCV NS3 Proteinase (Hepatitis C virus)	BDBM92407 (BI201335) Show SMILES COc1ccc2c(O[C@@H]3CC(N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(CC3C=C)C(O)=O)cc(nc2c1Br)-c1csc(NC(=O)C(C)C)n1 |r| Show InChI InChI=1S/C40H49BrN6O9S/c1-8-21-17-40(21,36(51)52)46-34(49)27-15-23(18-47(27)35(50)32(39(4,5)6)44-38(53)56-22-11-9-10-12-22)55-29-16-25(26-19-57-37(43-26)45-33(48)20(2)3)42-31-24(29)13-14-28(54-7)30(31)41/h8,13-14,16,19-23,27,32H,1,9-12,15,17-18H2,2-7H3,(H,44,53)(H,46,49)(H,51,52)(H,43,45,48)/t21?,23-,27?,32-,40-/m1/s1	PDB MMDB B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.530	n/a	n/a	n/a	n/a	0.000440	8.50E+5	8.0	n/a
Boehringer Ingelheim (Canada) Ltd.					Assay Description Kinetic analysis of NS3 inhibitor binding experiment were performed using the KinTek stopped flow instrument (SF-2005; excitation, 325 nm; and emissi...				J Biol Chem 286: 11434-43 (2011) Article DOI: 10.1074/jbc.M110.211417 BindingDB Entry DOI: 10.7270/Q2WM1C0T
					More data for this Ligand-Target Pair
Serotonin (5-HT) receptor (Rattus norvegicus (rat))	BDBM50009386 (CHEMBL3233867) Show SMILES C(CCN1CCC(CC1)c1nc2ccccc2o1)COCC1Oc2ccccc2OC1c1ccccc1 Show InChI InChI=1S/C31H34N2O4/c1-2-10-23(11-3-1)30-29(35-27-14-6-7-15-28(27)36-30)22-34-21-9-8-18-33-19-16-24(17-20-33)31-32-25-12-4-5-13-26(25)37-31/h1-7,10-15,24,29-30H,8-9,16-22H2	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.710	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Huazhong University of Science and Technology Curated by ChEMBL					Assay Description Displacement of [3H]-ketanserin from rat cerebral cortex 5-HT2A receptor after 30 mins by liquid scintillation counting				Bioorg Med Chem Lett 24: 1766-70 (2014) Article DOI: 10.1016/j.bmcl.2014.02.031 BindingDB Entry DOI: 10.7270/Q2JH3NQ5
					More data for this Ligand-Target Pair
Serotonin (5-HT) receptor (Rattus norvegicus (rat))	BDBM50009388 (CHEMBL3233869) Show SMILES C(CCOCC1Oc2ccccc2OC1c1ccccc1)CCN1CCC(CC1)c1nc2ccccc2o1 Show InChI InChI=1S/C32H36N2O4/c1-3-11-24(12-4-1)31-30(36-28-15-7-8-16-29(28)37-31)23-35-22-10-2-9-19-34-20-17-25(18-21-34)32-33-26-13-5-6-14-27(26)38-32/h1,3-8,11-16,25,30-31H,2,9-10,17-23H2	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	0.740	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Huazhong University of Science and Technology Curated by ChEMBL					Assay Description Displacement of [3H]-ketanserin from rat cerebral cortex 5-HT2A receptor after 30 mins by liquid scintillation counting				Bioorg Med Chem Lett 24: 1766-70 (2014) Article DOI: 10.1016/j.bmcl.2014.02.031 BindingDB Entry DOI: 10.7270/Q2JH3NQ5
					More data for this Ligand-Target Pair
NS3 Protease (Hepatitis C Virus)	BDBM92407 (BI201335) Show SMILES COc1ccc2c(O[C@@H]3CC(N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(CC3C=C)C(O)=O)cc(nc2c1Br)-c1csc(NC(=O)C(C)C)n1 |r| Show InChI InChI=1S/C40H49BrN6O9S/c1-8-21-17-40(21,36(51)52)46-34(49)27-15-23(18-47(27)35(50)32(39(4,5)6)44-38(53)56-22-11-9-10-12-22)55-29-16-25(26-19-57-37(43-26)45-33(48)20(2)3)42-31-24(29)13-14-28(54-7)30(31)41/h8,13-14,16,19-23,27,32H,1,9-12,15,17-18H2,2-7H3,(H,44,53)(H,46,49)(H,51,52)(H,43,45,48)/t21?,23-,27?,32-,40-/m1/s1	PDB MMDB B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.970	n/a	n/a	n/a	n/a	0.000530	5.40E+5	8.0	n/a
Boehringer Ingelheim (Canada) Ltd.					Assay Description Kinetic analysis of NS3 inhibitor binding experiment were performed using the KinTek stopped flow instrument (SF-2005; excitation, 325 nm; and emissi...				J Biol Chem 286: 11434-43 (2011) Article DOI: 10.1074/jbc.M110.211417 BindingDB Entry DOI: 10.7270/Q2WM1C0T
					More data for this Ligand-Target Pair
Androgen Receptor (Homo sapiens (Human))	BDBM50373228 (CHEMBL253535) Show SMILES Oc1cccc2OCc3c(ccc4[nH]c(=O)cc(c34)C(F)(F)F)-c12 Show InChI InChI=1S/C17H10F3NO3/c18-17(19,20)10-6-14(23)21-11-5-4-8-9(15(10)11)7-24-13-3-1-2-12(22)16(8)13/h1-6,22H,7H2,(H,21,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Ligand Pharmaceuticals Curated by ChEMBL					Assay Description Binding affinity to human androgen receptor expressed in monkey COS7 cells by whole cell binding assay				Bioorg Med Chem Lett 18: 3431-5 (2008) Article DOI: 10.1016/j.bmcl.2008.03.085 BindingDB Entry DOI: 10.7270/Q25M66J9
					More data for this Ligand-Target Pair
Androgen Receptor (Homo sapiens (Human))	BDBM18601 (6-[bis(2,2,2-trifluoroethyl)amino]-4-methyl-1,2-di...) Show SMILES Cc1cc(=O)[nH]c2ccc(cc12)N(CC(F)(F)F)CC(F)(F)F Show InChI InChI=1S/C14H12F6N2O/c1-8-4-12(23)21-11-3-2-9(5-10(8)11)22(6-13(15,16)17)7-14(18,19)20/h2-5H,6-7H2,1H3,(H,21,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.40	n/a	n/a	n/a	0.800	n/a	n/a	n/a	n/a
Ligand Pharmaceuticals Inc.					Assay Description The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...				Bioorg Med Chem Lett 17: 1527-31 (2007) Article DOI: 10.1016/j.bmcl.2007.01.001 BindingDB Entry DOI: 10.7270/Q2XS5SP9
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50170036 (CHEMBL3805396) Show SMILES Clc1ccc(cc1Cl)-n1nc(OCCCN2CCCCC2)ccc1=O Show InChI InChI=1S/C18H21Cl2N3O2/c19-15-6-5-14(13-16(15)20)23-18(24)8-7-17(21-23)25-12-4-11-22-9-2-1-3-10-22/h5-8,13H,1-4,9-12H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Huazhong University of Science and Technology Curated by ChEMBL					Assay Description Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 180 mins by liquid scintillation counting...				J Med Chem 59: 2942-61 (2016) BindingDB Entry DOI: 10.7270/Q2C82C77
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor (Rattus norvegicus (Rat))	BDBM50190788 (CHEMBL378471 | N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl...) Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1ccc2occc2c1 |wU:3.2,(-3.91,-15.15,;-3.91,-16.69,;-2.57,-17.45,;-1.24,-16.67,;-1.25,-15.14,;.09,-14.37,;1.43,-15.13,;1.43,-16.67,;.1,-17.45,;-.78,-16.3,;.04,-15.5,;-5.24,-17.46,;-5.23,-19.02,;-6.57,-19.79,;-7.91,-19.02,;-9.37,-19.49,;-10.28,-18.24,;-9.37,-17,;-7.9,-17.48,;-6.58,-16.7,)| Show InChI InChI=1S/C16H18N2O2/c19-16(13-1-2-15-12(9-13)5-8-20-15)17-14-10-18-6-3-11(14)4-7-18/h1-2,5,8-9,11,14H,3-4,6-7,10H2,(H,17,19)/t14-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research & Development Curated by ChEMBL					Assay Description Displacement of [3H]MLA from alpha7 nAChR in Sprague-Dawley rat brain homogenates				J Med Chem 49: 4425-36 (2006) Article DOI: 10.1021/jm0602413 BindingDB Entry DOI: 10.7270/Q25B023S
					More data for this Ligand-Target Pair
Androgen Receptor (Homo sapiens (Human))	BDBM18588 (6-[(2,2-difluoroethyl)(2,2,2-trifluoroethyl)amino]...) Show SMILES FC(F)CN(CC(F)(F)F)c1ccc2[nH]c(=O)cc(c2c1)C(F)(F)F Show InChI InChI=1S/C14H10F8N2O/c15-11(16)5-24(6-13(17,18)19)7-1-2-10-8(3-7)9(14(20,21)22)4-12(25)23-10/h1-4,11H,5-6H2,(H,23,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.70	-52.1	n/a	n/a	0.200	n/a	n/a	7.4	37
Ligand Pharmaceuticals Inc.					Assay Description The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...				Bioorg Med Chem Lett 17: 1527-31 (2007) Article DOI: 10.1016/j.bmcl.2007.01.001 BindingDB Entry DOI: 10.7270/Q2XS5SP9
					More data for this Ligand-Target Pair
HCV NS3 Proteinase (Hepatitis C virus)	BDBM92408 (NS3 protease inhibitor, analog 1) Show SMILES COc1ccc2c(O[C@@H]3CC(N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(CC3C=C)C(O)=O)cc(nc2c1)-c1csc(NC(=O)C(C)C)n1 |r| Show InChI InChI=1S/C40H50N6O9S/c1-8-22-18-40(22,36(50)51)45-34(48)30-16-25(19-46(30)35(49)32(39(4,5)6)43-38(52)55-23-11-9-10-12-23)54-31-17-28(41-27-15-24(53-7)13-14-26(27)31)29-20-56-37(42-29)44-33(47)21(2)3/h8,13-15,17,20-23,25,30,32H,1,9-12,16,18-19H2,2-7H3,(H,43,52)(H,45,48)(H,50,51)(H,42,44,47)/t22?,25-,30?,32-,40-/m1/s1	PDB MMDB B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.89	n/a	n/a	n/a	n/a	0.00220	1.10E+6	8.0	n/a
Boehringer Ingelheim (Canada) Ltd.					Assay Description Kinetic analysis of NS3 inhibitor binding experiment were performed using the KinTek stopped flow instrument (SF-2005; excitation, 325 nm; and emissi...				J Biol Chem 286: 11434-43 (2011) Article DOI: 10.1074/jbc.M110.211417 BindingDB Entry DOI: 10.7270/Q2WM1C0T
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 1 (Homo sapiens (Human))	BDBM4814 (CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...) Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Qilu Pharmaceutical Co, Ltd Curated by ChEMBL					Assay Description Binding affinity to VEGFR1 (unknown origin)				Eur J Med Chem 82: 139-51 (2014) Article DOI: 10.1016/j.ejmech.2014.05.051 BindingDB Entry DOI: 10.7270/Q2F1918D
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor (Rattus norvegicus (Rat))	BDBM50190785 (CHEMBL378349 | N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl...) Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1ccc2ccsc2c1 |wU:3.2,(28.02,-3.67,;28.02,-5.21,;29.36,-5.97,;30.69,-5.19,;30.68,-3.66,;32.02,-2.89,;33.36,-3.65,;33.36,-5.2,;32.03,-5.97,;31.15,-4.82,;31.97,-4.02,;26.69,-5.98,;26.7,-7.54,;25.35,-8.31,;24.02,-7.54,;22.56,-8.01,;21.65,-6.76,;22.56,-5.52,;24.03,-6,;25.35,-5.22,)| Show InChI InChI=1S/C16H18N2OS/c19-16(13-2-1-12-5-8-20-15(12)9-13)17-14-10-18-6-3-11(14)4-7-18/h1-2,5,8-9,11,14H,3-4,6-7,10H2,(H,17,19)/t14-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	2.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research & Development Curated by ChEMBL					Assay Description Displacement of [3H]MLA from alpha7 nAChR in Sprague-Dawley rat brain homogenates				J Med Chem 49: 4425-36 (2006) Article DOI: 10.1021/jm0602413 BindingDB Entry DOI: 10.7270/Q25B023S
					More data for this Ligand-Target Pair
Androgen Receptor (Homo sapiens (Human))	BDBM18579 (6-[(2-chloro-2,2-difluoroethyl)(2,2-difluoroethyl)...) Show SMILES FC(F)CN(CC(F)(F)Cl)c1ccc2[nH]c(=O)cc(c2c1)C(F)(F)F Show InChI InChI=1S/C14H10ClF7N2O/c15-13(18,19)6-24(5-11(16)17)7-1-2-10-8(3-7)9(14(20,21)22)4-12(25)23-10/h1-4,11H,5-6H2,(H,23,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.30	-51.3	n/a	n/a	0.400	n/a	n/a	7.4	37
Ligand Pharmaceuticals Inc.					Assay Description The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...				Bioorg Med Chem Lett 17: 1527-31 (2007) Article DOI: 10.1016/j.bmcl.2007.01.001 BindingDB Entry DOI: 10.7270/Q2XS5SP9
					More data for this Ligand-Target Pair
Androgen Receptor (Homo sapiens (Human))	BDBM18589 (6-[(2-chloroethyl)(2,2,2-trifluoroethyl)amino]-4-(...) Show SMILES FC(F)(F)CN(CCCl)c1ccc2[nH]c(=O)cc(c2c1)C(F)(F)F Show InChI InChI=1S/C14H11ClF6N2O/c15-3-4-23(7-13(16,17)18)8-1-2-11-9(5-8)10(14(19,20)21)6-12(24)22-11/h1-2,5-6H,3-4,7H2,(H,22,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.60	-51.0	n/a	n/a	0.5	n/a	n/a	7.4	37
Ligand Pharmaceuticals Inc.					Assay Description The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...				Bioorg Med Chem Lett 17: 1527-31 (2007) Article DOI: 10.1016/j.bmcl.2007.01.001 BindingDB Entry DOI: 10.7270/Q2XS5SP9
					More data for this Ligand-Target Pair
Androgen Receptor (Homo sapiens (Human))	BDBM18584 (6-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-(trif...) Show SMILES CC(C)N(CC(F)(F)F)c1ccc2[nH]c(=O)cc(c2c1)C(F)(F)F Show InChI InChI=1S/C15H14F6N2O/c1-8(2)23(7-14(16,17)18)9-3-4-12-10(5-9)11(15(19,20)21)6-13(24)22-12/h3-6,8H,7H2,1-2H3,(H,22,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.90	-50.7	n/a	n/a	0.900	n/a	n/a	7.4	37
Ligand Pharmaceuticals Inc.					Assay Description The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...				Bioorg Med Chem Lett 17: 1527-31 (2007) Article DOI: 10.1016/j.bmcl.2007.01.001 BindingDB Entry DOI: 10.7270/Q2XS5SP9
					More data for this Ligand-Target Pair
Androgen Receptor (Homo sapiens (Human))	BDBM50373227 (CHEMBL257751) Show SMILES Oc1cccc2c1c1ccc3[nH]c(=O)cc(c3c1oc2=O)C(F)(F)F Show InChI InChI=1S/C17H8F3NO4/c18-17(19,20)9-6-12(23)21-10-5-4-7-13-8(2-1-3-11(13)22)16(24)25-15(7)14(9)10/h1-6,22H,(H,21,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Ligand Pharmaceuticals Curated by ChEMBL					Assay Description Binding affinity to human androgen receptor expressed in monkey COS7 cells by whole cell binding assay				Bioorg Med Chem Lett 18: 3431-5 (2008) Article DOI: 10.1016/j.bmcl.2008.03.085 BindingDB Entry DOI: 10.7270/Q25M66J9
					More data for this Ligand-Target Pair
Androgen Receptor (Homo sapiens (Human))	BDBM18599 (6-[ethyl(3-oxobutan-2-yl)amino]-4-(trifluoromethyl...) Show SMILES CCN(C(C)C(C)=O)c1ccc2[nH]c(=O)cc(c2c1)C(F)(F)F Show InChI InChI=1S/C16H17F3N2O2/c1-4-21(9(2)10(3)22)11-5-6-14-12(7-11)13(16(17,18)19)8-15(23)20-14/h5-9H,4H2,1-3H3,(H,20,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.10	n/a	n/a	n/a	5.80	n/a	n/a	n/a	n/a
Ligand Pharmaceuticals Inc.					Assay Description The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...				Bioorg Med Chem Lett 17: 1527-31 (2007) Article DOI: 10.1016/j.bmcl.2007.01.001 BindingDB Entry DOI: 10.7270/Q2XS5SP9
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2) (Homo sapiens (Human))	BDBM50020310 (CHEMBL3288854) Show SMILES CN1CCN(CCC(=O)Nc2c(C)[nH]c(\C=C3/C(=O)Nc4ccc(F)cc34)c2C)CC1 Show InChI InChI=1S/C23H28FN5O2/c1-14-20(13-18-17-12-16(24)4-5-19(17)26-23(18)31)25-15(2)22(14)27-21(30)6-7-29-10-8-28(3)9-11-29/h4-5,12-13,25H,6-11H2,1-3H3,(H,26,31)(H,27,30)/b18-13-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	3.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Qilu Pharmaceutical Co, Ltd Curated by ChEMBL					Assay Description Binding affinity to VEGFR2 (unknown origin)				Eur J Med Chem 82: 139-51 (2014) Article DOI: 10.1016/j.ejmech.2014.05.051 BindingDB Entry DOI: 10.7270/Q2F1918D
					More data for this Ligand-Target Pair
Histamine H1 receptor (Cavia porcellus (domestic guinea pig))	BDBM50001884 (2-[4-(4-Methyl-benzyl)-piperazin-1-yl]-1-(2-methyl...) Show SMILES CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2ccccc12 |t:8| Show InChI InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid UniChem Patents	Article PubMed	3.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Huazhong University of Science and Technology Curated by ChEMBL					Assay Description Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum after 60 mins by liquid scintillation counting analysis				J Med Chem 56: 4671-90 (2013) Article DOI: 10.1021/jm400408r BindingDB Entry DOI: 10.7270/Q2R49S50
					More data for this Ligand-Target Pair
Mast/stem cell growth factor receptor Kit (Homo sapiens (Human))	BDBM4814 (CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...) Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Qilu Pharmaceutical Co, Ltd Curated by ChEMBL					Assay Description Binding affinity to c-KIT (unknown origin)				Eur J Med Chem 82: 139-51 (2014) Article DOI: 10.1016/j.ejmech.2014.05.051 BindingDB Entry DOI: 10.7270/Q2F1918D
					More data for this Ligand-Target Pair
Androgen Receptor (Homo sapiens (Human))	BDBM50373240 (CHEMBL427898) Show SMILES COc1c(O)ccc2oc(=O)c3c(ccc4[nH]c(=O)cc(C)c34)c12 Show InChI InChI=1S/C18H13NO5/c1-8-7-13(21)19-10-4-3-9-15-12(6-5-11(20)17(15)23-2)24-18(22)16(9)14(8)10/h3-7,20H,1-2H3,(H,19,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Ligand Pharmaceuticals Curated by ChEMBL					Assay Description Binding affinity to human androgen receptor expressed in monkey COS7 cells by whole cell binding assay				Bioorg Med Chem Lett 18: 3431-5 (2008) Article DOI: 10.1016/j.bmcl.2008.03.085 BindingDB Entry DOI: 10.7270/Q25M66J9
					More data for this Ligand-Target Pair
Serotonin (5-HT) receptor (Rattus norvegicus (rat))	BDBM50009383 (CHEMBL3233865) Show SMILES C(COCC1Oc2ccccc2OC1c1ccccc1)CN1CCC(CC1)c1nc2ccccc2o1 Show InChI InChI=1S/C30H32N2O4/c1-2-9-22(10-3-1)29-28(34-26-13-6-7-14-27(26)35-29)21-33-20-8-17-32-18-15-23(16-19-32)30-31-24-11-4-5-12-25(24)36-30/h1-7,9-14,23,28-29H,8,15-21H2	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	4.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Huazhong University of Science and Technology Curated by ChEMBL					Assay Description Displacement of [3H]-ketanserin from rat cerebral cortex 5-HT2A receptor after 30 mins by liquid scintillation counting				Bioorg Med Chem Lett 24: 1766-70 (2014) Article DOI: 10.1016/j.bmcl.2014.02.031 BindingDB Entry DOI: 10.7270/Q2JH3NQ5
					More data for this Ligand-Target Pair
Androgen Receptor (Homo sapiens (Human))	BDBM50373231 (CHEMBL427731) Show SMILES COc1c(O)ccc2OCc3c(ccc4[nH]c(=O)cc(C)c34)-c12 Show InChI InChI=1S/C18H15NO4/c1-9-7-15(21)19-12-4-3-10-11(16(9)12)8-23-14-6-5-13(20)18(22-2)17(10)14/h3-7,20H,8H2,1-2H3,(H,19,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Ligand Pharmaceuticals Curated by ChEMBL					Assay Description Binding affinity to human androgen receptor expressed in monkey COS7 cells by whole cell binding assay				Bioorg Med Chem Lett 18: 3431-5 (2008) Article DOI: 10.1016/j.bmcl.2008.03.085 BindingDB Entry DOI: 10.7270/Q25M66J9
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor (Rattus norvegicus (Rat))	BDBM50190793 (CHEMBL268939 | N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl...) Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1cc2sccc2cn1 |wU:3.2,(26.77,-30.5,;26.77,-32.04,;28.11,-32.81,;29.44,-32.03,;29.43,-30.5,;30.77,-29.72,;32.11,-30.49,;32.11,-32.03,;30.78,-32.8,;29.9,-31.66,;30.72,-30.86,;25.44,-32.82,;24.1,-32.06,;22.78,-32.83,;21.31,-32.36,;20.4,-33.6,;21.31,-34.85,;22.77,-34.37,;24.1,-35.14,;25.45,-34.37,)| Show InChI InChI=1S/C15H17N3OS/c19-15(12-7-14-11(8-16-12)3-6-20-14)17-13-9-18-4-1-10(13)2-5-18/h3,6-8,10,13H,1-2,4-5,9H2,(H,17,19)/t13-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research & Development Curated by ChEMBL					Assay Description Displacement of [3H]MLA from alpha7 nAChR in Sprague-Dawley rat brain homogenates				J Med Chem 49: 4425-36 (2006) Article DOI: 10.1021/jm0602413 BindingDB Entry DOI: 10.7270/Q25B023S
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50170024 (CHEMBL3806193) Show SMILES CC1CCN(CCCOc2ccc(=O)n(n2)-c2ccc(Cl)c(Cl)c2)CC1 Show InChI InChI=1S/C19H23Cl2N3O2/c1-14-7-10-23(11-8-14)9-2-12-26-18-5-6-19(25)24(22-18)15-3-4-16(20)17(21)13-15/h3-6,13-14H,2,7-12H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Huazhong University of Science and Technology Curated by ChEMBL					Assay Description Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 180 mins by liquid scintillation counting...				J Med Chem 59: 2942-61 (2016) BindingDB Entry DOI: 10.7270/Q2C82C77
					More data for this Ligand-Target Pair
Androgen Receptor (Homo sapiens (Human))	BDBM18602 (6-[bis(2,2,2-trifluoroethyl)amino]-4-ethyl-1,2-dih...) Show SMILES CCc1cc(=O)[nH]c2ccc(cc12)N(CC(F)(F)F)CC(F)(F)F Show InChI InChI=1S/C15H14F6N2O/c1-2-9-5-13(24)22-12-4-3-10(6-11(9)12)23(7-14(16,17)18)8-15(19,20)21/h3-6H,2,7-8H2,1H3,(H,22,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.40	n/a	n/a	n/a	12	n/a	n/a	n/a	n/a
Ligand Pharmaceuticals Inc.					Assay Description The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...				Bioorg Med Chem Lett 17: 1527-31 (2007) Article DOI: 10.1016/j.bmcl.2007.01.001 BindingDB Entry DOI: 10.7270/Q2XS5SP9
					More data for this Ligand-Target Pair
Androgen Receptor (Homo sapiens (Human))	BDBM18612 (6-bisalkylamino-2-quinolinone, 8c | 6-{[(2R)-1-chl...) Show SMILES C[C@H](CCl)N(CC(F)(F)F)c1ccc2[nH]c(=O)cc(c2c1)C(F)(F)F |r| Show InChI InChI=1S/C15H13ClF6N2O/c1-8(6-16)24(7-14(17,18)19)9-2-3-12-10(4-9)11(15(20,21)22)5-13(25)23-12/h2-5,8H,6-7H2,1H3,(H,23,25)/t8-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.40	n/a	n/a	n/a	3.70	n/a	n/a	n/a	n/a
Ligand Pharmaceuticals Inc.					Assay Description The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...				Bioorg Med Chem Lett 17: 1527-31 (2007) Article DOI: 10.1016/j.bmcl.2007.01.001 BindingDB Entry DOI: 10.7270/Q2XS5SP9
					More data for this Ligand-Target Pair
Androgen Receptor (Homo sapiens (Human))	BDBM18590 (6-[(2,2-dichloroethyl)(2,2,2-trifluoroethyl)amino]...) Show SMILES FC(F)(F)CN(CC(Cl)Cl)c1ccc2[nH]c(=O)cc(c2c1)C(F)(F)F Show InChI InChI=1S/C14H10Cl2F6N2O/c15-11(16)5-24(6-13(17,18)19)7-1-2-10-8(3-7)9(14(20,21)22)4-12(25)23-10/h1-4,11H,5-6H2,(H,23,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	6	-48.8	n/a	n/a	1.60	n/a	n/a	7.4	37
Ligand Pharmaceuticals Inc.					Assay Description The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...				Bioorg Med Chem Lett 17: 1527-31 (2007) Article DOI: 10.1016/j.bmcl.2007.01.001 BindingDB Entry DOI: 10.7270/Q2XS5SP9
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor (Rattus norvegicus (Rat))	BDBM50190791 (CHEMBL210865 | N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl...) Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1cc2ccsc2cn1 |wU:3.2,(11.37,-32.25,;11.38,-33.79,;12.72,-34.55,;14.05,-33.78,;14.04,-32.24,;15.38,-31.47,;16.72,-32.24,;16.71,-33.78,;15.39,-34.55,;14.51,-33.4,;15.33,-32.61,;10.05,-34.57,;8.71,-33.8,;7.38,-34.58,;5.92,-34.1,;5.01,-35.35,;5.92,-36.59,;7.38,-36.12,;8.71,-36.89,;10.06,-36.12,)| Show InChI InChI=1S/C15H17N3OS/c19-15(12-7-11-3-6-20-14(11)8-16-12)17-13-9-18-4-1-10(13)2-5-18/h3,6-8,10,13H,1-2,4-5,9H2,(H,17,19)/t13-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	6.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research & Development Curated by ChEMBL					Assay Description Displacement of [3H]MLA from alpha7 nAChR in Sprague-Dawley rat brain homogenates				J Med Chem 49: 4425-36 (2006) Article DOI: 10.1021/jm0602413 BindingDB Entry DOI: 10.7270/Q25B023S
					More data for this Ligand-Target Pair
Androgen Receptor (Homo sapiens (Human))	BDBM18593 (6-[(2-hydroxyethyl)(2,2,2-trifluoroethyl)amino]-4-...) Show SMILES OCCN(CC(F)(F)F)c1ccc2[nH]c(=O)cc(c2c1)C(F)(F)F Show InChI InChI=1S/C14H12F6N2O2/c15-13(16,17)7-22(3-4-23)8-1-2-11-9(5-8)10(14(18,19)20)6-12(24)21-11/h1-2,5-6,23H,3-4,7H2,(H,21,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	6.60	-48.6	n/a	n/a	7.90	n/a	n/a	7.4	37
Ligand Pharmaceuticals Inc.					Assay Description The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...				Bioorg Med Chem Lett 17: 1527-31 (2007) Article DOI: 10.1016/j.bmcl.2007.01.001 BindingDB Entry DOI: 10.7270/Q2XS5SP9
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor (Rattus norvegicus (Rat))	BDBM50190789 (CHEMBL208565 | N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl...) Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1ccc2sccc2c1 |wU:3.2,(11.98,-5.28,;11.99,-6.82,;13.33,-7.58,;14.66,-6.8,;14.65,-5.27,;15.99,-4.5,;17.32,-5.26,;17.32,-6.8,;16,-7.58,;15.12,-6.43,;15.94,-5.63,;10.66,-7.59,;10.66,-9.15,;9.32,-9.92,;7.99,-9.15,;6.52,-9.62,;5.62,-8.37,;6.53,-7.13,;7.99,-7.61,;9.32,-6.83,)| Show InChI InChI=1S/C16H18N2OS/c19-16(13-1-2-15-12(9-13)5-8-20-15)17-14-10-18-6-3-11(14)4-7-18/h1-2,5,8-9,11,14H,3-4,6-7,10H2,(H,17,19)/t14-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	6.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research & Development Curated by ChEMBL					Assay Description Displacement of [3H]MLA from alpha7 nAChR in Sprague-Dawley rat brain homogenates				J Med Chem 49: 4425-36 (2006) Article DOI: 10.1021/jm0602413 BindingDB Entry DOI: 10.7270/Q25B023S
					More data for this Ligand-Target Pair
Androgen Receptor (Homo sapiens (Human))	BDBM50373225 (CHEMBL450334) Show SMILES FC(F)(F)c1cc(=O)[nH]c2ccc-3c(OCc4ccccc-34)c12 Show InChI InChI=1S/C17H10F3NO2/c18-17(19,20)12-7-14(22)21-13-6-5-11-10-4-2-1-3-9(10)8-23-16(11)15(12)13/h1-7H,8H2,(H,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Ligand Pharmaceuticals Curated by ChEMBL					Assay Description Binding affinity to human androgen receptor expressed in monkey COS7 cells by whole cell binding assay				Bioorg Med Chem Lett 18: 3431-5 (2008) Article DOI: 10.1016/j.bmcl.2008.03.085 BindingDB Entry DOI: 10.7270/Q25M66J9
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50170030 (CHEMBL3805989) Show SMILES Fc1ccc(cc1F)-n1nc(OCCCN2CCCCC2)ccc1=O Show InChI InChI=1S/C18H21F2N3O2/c19-15-6-5-14(13-16(15)20)23-18(24)8-7-17(21-23)25-12-4-11-22-9-2-1-3-10-22/h5-8,13H,1-4,9-12H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Huazhong University of Science and Technology Curated by ChEMBL					Assay Description Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 180 mins by liquid scintillation counting...				J Med Chem 59: 2942-61 (2016) BindingDB Entry DOI: 10.7270/Q2C82C77
					More data for this Ligand-Target Pair
Platelet-derived growth factor receptor beta (Homo sapiens (Human))	BDBM4814 (CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...) Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents	Article PubMed	8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Qilu Pharmaceutical Co, Ltd Curated by ChEMBL					Assay Description Binding affinity to PDGFR-beta (unknown origin)				Eur J Med Chem 82: 139-51 (2014) Article DOI: 10.1016/j.ejmech.2014.05.051 BindingDB Entry DOI: 10.7270/Q2F1918D
					More data for this Ligand-Target Pair
Serotonin (5-HT) receptor (Rattus norvegicus (rat))	BDBM50009381 (CHEMBL3233863) Show SMILES CC1Oc2ccccc2OC1COCCCN1CCC(CC1)c1nc2ccccc2o1 Show InChI InChI=1S/C25H30N2O4/c1-18-24(30-23-10-5-4-9-22(23)29-18)17-28-16-6-13-27-14-11-19(12-15-27)25-26-20-7-2-3-8-21(20)31-25/h2-5,7-10,18-19,24H,6,11-17H2,1H3	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	8.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Huazhong University of Science and Technology Curated by ChEMBL					Assay Description Displacement of [3H]-ketanserin from rat cerebral cortex 5-HT2A receptor after 30 mins by liquid scintillation counting				Bioorg Med Chem Lett 24: 1766-70 (2014) Article DOI: 10.1016/j.bmcl.2014.02.031 BindingDB Entry DOI: 10.7270/Q2JH3NQ5
					More data for this Ligand-Target Pair
Androgen Receptor (Homo sapiens (Human))	BDBM50373236 (CHEMBL401711) Show SMILES Cc1cc(=O)[nH]c2ccc3c4c(cccc4oc(=O)c3c12)C(=O)OC(C)(C)C Show InChI InChI=1S/C22H19NO5/c1-11-10-16(24)23-14-9-8-12-18-13(20(25)28-22(2,3)4)6-5-7-15(18)27-21(26)19(12)17(11)14/h5-10H,1-4H3,(H,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	8.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Ligand Pharmaceuticals Curated by ChEMBL					Assay Description Binding affinity to human androgen receptor expressed in monkey COS7 cells by whole cell binding assay				Bioorg Med Chem Lett 18: 3431-5 (2008) Article DOI: 10.1016/j.bmcl.2008.03.085 BindingDB Entry DOI: 10.7270/Q25M66J9
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor (Rattus norvegicus (Rat))	BDBM50190786 ((R)-N-(quinuclidin-3-yl)furo[2,3-c]pyridine-5-carb...) Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1cc2ccoc2cn1 |wU:3.2,(-5.16,-23.46,;-5.16,-25,;-3.82,-25.76,;-2.49,-24.99,;-2.5,-23.45,;-1.16,-22.68,;.18,-23.45,;.18,-24.99,;-1.15,-25.76,;-2.03,-24.61,;-1.21,-23.81,;-6.49,-25.78,;-7.83,-25.01,;-9.15,-25.79,;-10.62,-25.31,;-11.52,-26.55,;-10.62,-27.8,;-9.16,-27.33,;-7.82,-28.1,;-6.48,-27.33,)| Show InChI InChI=1S/C15H17N3O2/c19-15(12-7-11-3-6-20-14(11)8-16-12)17-13-9-18-4-1-10(13)2-5-18/h3,6-8,10,13H,1-2,4-5,9H2,(H,17,19)/t13-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents	Article PubMed	8.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research & Development Curated by ChEMBL					Assay Description Displacement of [3H]MLA from alpha7 nAChR in Sprague-Dawley rat brain homogenates				J Med Chem 49: 4425-36 (2006) Article DOI: 10.1021/jm0602413 BindingDB Entry DOI: 10.7270/Q25B023S
					More data for this Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2) (Homo sapiens (Human))	BDBM4814 (CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...) Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents	PDB Article PubMed	9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Qilu Pharmaceutical Co, Ltd Curated by ChEMBL					Assay Description Binding affinity to VEGFR2 (unknown origin)				Eur J Med Chem 82: 139-51 (2014) Article DOI: 10.1016/j.ejmech.2014.05.051 BindingDB Entry DOI: 10.7270/Q2F1918D
					More data for this Ligand-Target Pair				3D Structure (crystal)
Androgen Receptor (Homo sapiens (Human))	BDBM18580 (6-[methyl(2,2,2-trifluoroethyl)amino]-4-(trifluoro...) Show SMILES CN(CC(F)(F)F)c1ccc2[nH]c(=O)cc(c2c1)C(F)(F)F Show InChI InChI=1S/C13H10F6N2O/c1-21(6-12(14,15)16)7-2-3-10-8(4-7)9(13(17,18)19)5-11(22)20-10/h2-5H,6H2,1H3,(H,20,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	9	-47.8	n/a	n/a	9.80	n/a	n/a	7.4	37
Ligand Pharmaceuticals Inc.					Assay Description The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...				Bioorg Med Chem Lett 17: 1527-31 (2007) Article DOI: 10.1016/j.bmcl.2007.01.001 BindingDB Entry DOI: 10.7270/Q2XS5SP9
					More data for this Ligand-Target Pair
Androgen Receptor (Homo sapiens (Human))	BDBM18610 (6-[(2,2,2-trifluoroethyl)[(2R)-1,1,1-trifluoroprop...) Show SMILES C[C@@H](N(CC(F)(F)F)c1ccc2[nH]c(=O)cc(c2c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C15H11F9N2O/c1-7(14(19,20)21)26(6-13(16,17)18)8-2-3-11-9(4-8)10(15(22,23)24)5-12(27)25-11/h2-5,7H,6H2,1H3,(H,25,27)/t7-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	9.20	n/a	n/a	n/a	2.30	n/a	n/a	n/a	n/a
Ligand Pharmaceuticals Inc.					Assay Description The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...				Bioorg Med Chem Lett 17: 1527-31 (2007) Article DOI: 10.1016/j.bmcl.2007.01.001 BindingDB Entry DOI: 10.7270/Q2XS5SP9
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50170025 (CHEMBL3805101) Show SMILES CC1CCN(CCCOc2ccc(=O)n(n2)-c2ccc(Cl)cc2)CC1 Show InChI InChI=1S/C19H24ClN3O2/c1-15-9-12-22(13-10-15)11-2-14-25-18-7-8-19(24)23(21-18)17-5-3-16(20)4-6-17/h3-8,15H,2,9-14H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	9.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Huazhong University of Science and Technology Curated by ChEMBL					Assay Description Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 180 mins by liquid scintillation counting...				J Med Chem 59: 2942-61 (2016) BindingDB Entry DOI: 10.7270/Q2C82C77
					More data for this Ligand-Target Pair
Androgen Receptor (Homo sapiens (Human))	BDBM18613 (6-bisalkylamino-2-quinolinone, 8d | 6-{[(2S)-1-chl...) Show SMILES C[C@@H](CCl)N(CC(F)(F)F)c1ccc2[nH]c(=O)cc(c2c1)C(F)(F)F |r| Show InChI InChI=1S/C15H13ClF6N2O/c1-8(6-16)24(7-14(17,18)19)9-2-3-12-10(4-9)11(15(20,21)22)5-13(25)23-12/h2-5,8H,6-7H2,1H3,(H,23,25)/t8-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	9.80	n/a	n/a	n/a	3.60	n/a	n/a	n/a	n/a
Ligand Pharmaceuticals Inc.					Assay Description The compounds were evaluated in a transcriptional activation assay with hAR in a mammalian cell background (CV-1) as the primary in vitro assay. Rece...				Bioorg Med Chem Lett 17: 1527-31 (2007) Article DOI: 10.1016/j.bmcl.2007.01.001 BindingDB Entry DOI: 10.7270/Q2XS5SP9
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (Cavia porcellus (Guinea pig))	BDBM50170037 (CHEMBL3805081) Show SMILES Clc1ccc(cc1)-n1nc(OCCCN2CCCCC2)ccc1=O Show InChI InChI=1S/C18H22ClN3O2/c19-15-5-7-16(8-6-15)22-18(23)10-9-17(20-22)24-14-4-13-21-11-2-1-3-12-21/h5-10H,1-4,11-14H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	9.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Huazhong University of Science and Technology Curated by ChEMBL					Assay Description Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in Dunkin Hartley guinea pig brain membrane after 180 mins by liquid scintillation counting...				J Med Chem 59: 2942-61 (2016) BindingDB Entry DOI: 10.7270/Q2C82C77
					More data for this Ligand-Target Pair

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