Compile Data Set for Download or QSAR

Found 26281 hits with Last Name = 'smith' 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
Neutrophil elastase (Homo sapiens (Human))	BDBM50118030 (4-(5-Cyclopropylaminomethyl-pyrazine-2-carbonyl)-3...) Show SMILES CC(C)[C@H]1[C@H]2[C@@H](CCN2C(=O)c2cnc(CNC3CC3)cn2)N(C1=O)S(C)(=O)=O Show InChI InChI=1S/C19H27N5O4S/c1-11(2)16-17-15(24(19(16)26)29(3,27)28)6-7-23(17)18(25)14-10-21-13(9-22-14)8-20-12-4-5-12/h9-12,15-17,20H,4-8H2,1-3H3/t15-,16+,17-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	0.0140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GSK Curated by ChEMBL					Assay Description The compound was evaluated for its binding affinity towards human neutrophil elastase (HNE)				J Med Chem 45: 3878-90 (2002) BindingDB Entry DOI: 10.7270/Q2HM596S
					More data for this Ligand-Target Pair
Platelet-activating factor acetylhydrolase (Homo sapiens (Human))	BDBM50117772 (CHEMBL10921 | N-(2-Diethylamino-ethyl)-2-[2-(4-flu...) Show SMILES CCN(CC)CCN(Cc1ccc(cc1)-c1ccc(cc1)C(F)(F)F)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1 Show InChI InChI=1S/C38H40F4N6O2S/c1-4-46(5-2)18-19-47(23-27-6-10-30(11-7-27)31-12-14-33(15-13-31)38(40,41)42)35(49)25-48-24-32(20-29-21-43-45(3)22-29)36(50)44-37(48)51-26-28-8-16-34(39)17-9-28/h6-17,21-22,24H,4-5,18-20,23,25-26H2,1-3H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	0.0300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Steady state and transient kinetics to a freely reversible, non-covalently bound, human recombinant Phospholipase A2 (rhLp-PLA2) was determined				Bioorg Med Chem Lett 12: 2603-6 (2002) BindingDB Entry DOI: 10.7270/Q2G44PNN
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50220746 (CHEMBL292189) Show SMILES Cc1[nH]c(=O)n(CCCN2CCN(CC2)c2ccccc2OCC(F)(F)F)c(=O)c1C Show InChI InChI=1S/C21H27F3N4O3/c1-15-16(2)25-20(30)28(19(15)29)9-5-8-26-10-12-27(13-11-26)17-6-3-4-7-18(17)31-14-21(22,23)24/h3-4,6-7H,5,8-14H2,1-2H3,(H,25,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0398	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Roche Bioscience Curated by ChEMBL					Assay Description Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1A adrenergic receptor				Bioorg Med Chem Lett 13: 1873-8 (2003) BindingDB Entry DOI: 10.7270/Q2S46V50
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50220747 (CHEMBL56863) Show SMILES FC(F)(F)COc1ccccc1N1CCN(CCCn2c(=O)[nH]c3ccccc3c2=O)CC1 Show InChI InChI=1S/C23H25F3N4O3/c24-23(25,26)16-33-20-9-4-3-8-19(20)29-14-12-28(13-15-29)10-5-11-30-21(31)17-6-1-2-7-18(17)27-22(30)32/h1-4,6-9H,5,10-16H2,(H,27,32)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0631	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Roche Bioscience Curated by ChEMBL					Assay Description Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1A adrenergic receptor				Bioorg Med Chem Lett 13: 1873-8 (2003) BindingDB Entry DOI: 10.7270/Q2S46V50
					More data for this Ligand-Target Pair
Somatostatin receptor type 2 (Homo sapiens (Human))	BDBM50370582 (CHEMBL1791306) Show SMILES C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC1=O)C(O)=O)NC(=O)CNC(=O)[C@H](C)N)[C@H](C)O Show InChI InChI=1S/C76H104N18O19S2/c1-41(79)64(100)82-37-61(99)83-58-39-114-115-40-59(76(112)113)92-72(108)57(38-95)91-75(111)63(43(3)97)94-71(107)54(33-46-23-11-6-12-24-46)90-74(110)62(42(2)96)93-66(102)51(28-16-18-30-78)84-69(105)55(34-47-36-81-49-26-14-13-25-48(47)49)88-68(104)53(32-45-21-9-5-10-22-45)86-67(103)52(31-44-19-7-4-8-20-44)87-70(106)56(35-60(80)98)89-65(101)50(85-73(58)109)27-15-17-29-77/h4-14,19-26,36,41-43,50-59,62-63,81,95-97H,15-18,27-35,37-40,77-79H2,1-3H3,(H2,80,98)(H,82,100)(H,83,99)(H,84,105)(H,85,109)(H,86,103)(H,87,106)(H,88,104)(H,89,101)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113)/t41-,42-,43-,50-,51+,52-,53+,54-,55-,56+,57-,58-,59-,62+,63+/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	>0.0700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Inhibition of human somatostatin receptor type 2				J Med Chem 48: 4025-30 (2005) Article DOI: 10.1021/jm058184l BindingDB Entry DOI: 10.7270/Q2736RP5
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50095041 (CHEMBL328595 | Ethyl-{2-[2-(3-fluoro-phenyl)-1H-in...) Show SMILES CCN(C)CCc1c([nH]c2ccccc12)-c1cccc(F)c1 Show InChI InChI=1S/C19H21FN2/c1-3-22(2)12-11-17-16-9-4-5-10-18(16)21-19(17)14-7-6-8-15(20)13-14/h4-10,13,21H,3,11-12H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.0800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacent of [H]-ketanserin from CHO cells expressing human 5-hydroxytryptamine 2A receptor.				Bioorg Med Chem Lett 10: 2697-9 (2000) BindingDB Entry DOI: 10.7270/Q27943XR
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (Homo sapiens (Human))	BDBM50185339 (3-(2,6-difluorophenyl)-5-[4-fluoro-3-(3-fluoropyri...) Show SMILES Fc1ccc(cc1-c1ncccc1F)-c1cnnc(c1)-c1c(F)cccc1F Show InChI InChI=1S/C21H11F4N3/c22-15-7-6-12(9-14(15)21-18(25)5-2-8-26-21)13-10-19(28-27-11-13)20-16(23)3-1-4-17(20)24/h1-11H	UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]Ro15-1788 from recombinant human GABA-Aalpha1 receptor plus beta3gamma2				J Med Chem 49: 2600-10 (2006) Article DOI: 10.1021/jm051144x BindingDB Entry DOI: 10.7270/Q29Z94HV
					More data for this Ligand-Target Pair
Cholecystokinin (GUINEA PIG)	BDBM50040671 (1-[5-(3-Aza-bicyclo[3.2.2]non-3-yl)-1-methyl-2-oxo...) Show SMILES CN1c2ccccc2C(=NC(NC(=O)Nc2cccc(C)c2)C1=O)N1CC2CCC(CC2)C1 |c:9,(7.22,-6.97,;7.67,-8.45,;6.69,-9.39,;5.36,-8.63,;4.02,-9.39,;4.02,-10.93,;5.36,-11.69,;6.71,-10.96,;7.63,-11.85,;9.14,-11.6,;9.86,-10.19,;11.4,-10.21,;12.13,-11.53,;11.35,-12.86,;13.67,-11.57,;14.48,-10.26,;13.72,-8.91,;14.5,-7.6,;16.04,-7.62,;16.81,-8.95,;18.33,-8.98,;16.01,-10.29,;9.18,-8.72,;10.1,-7.49,;7.17,-13.34,;5.55,-13.5,;4.73,-14.54,;5.14,-16.05,;6.65,-16.64,;8.09,-15.8,;7.22,-14.74,;6.1,-14.2,;8.22,-14.23,)| Show InChI InChI=1S/C26H31N5O2/c1-17-6-5-7-20(14-17)27-26(33)29-23-25(32)30(2)22-9-4-3-8-21(22)24(28-23)31-15-18-10-11-19(16-31)13-12-18/h3-9,14,18-19,23H,10-13,15-16H2,1-2H3,(H2,27,29,33)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Research Laboratories Curated by PDSP Ki Database									Mol Pharmacol 46: 943-8 (1994) BindingDB Entry DOI: 10.7270/Q2QR4VMN
					More data for this Ligand-Target Pair
GABA-A receptor; alpha-5/beta-3/gamma-2 (Homo sapiens (Human))	BDBM50180003 (4,2-difluoro-5-[7-(1-hydroxy-1-methylethyl)imidazo...) Show SMILES CC(C)(O)c1ccn2c(cnc2n1)-c1ccc(F)c(c1)-c1ccc(F)cc1C#N Show InChI InChI=1S/C22H16F2N4O/c1-22(2,29)20-7-8-28-19(12-26-21(28)27-20)13-3-6-18(24)17(10-13)16-5-4-15(23)9-14(16)11-25/h3-10,12,29H,1-2H3	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp Laboratory Curated by ChEMBL					Assay Description Displacement of [3H]Ro-151788 from human recombinant GABAA alpha5 in combination with beta3gamma2 expressed in L(tk-) cells				J Med Chem 49: 35-8 (2006) Article DOI: 10.1021/jm051065l BindingDB Entry DOI: 10.7270/Q21R6RBC
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-3/beta-3/gamma-2 (Homo sapiens (Human))	BDBM50185495 (7-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3...) Show SMILES Cn1ncnc1COc1nn2c(nncc2c1-c1cccs1)-c1ccccc1F Show InChI InChI=1S/C19H14FN7OS/c1-26-16(21-11-23-26)10-28-19-17(15-7-4-8-29-15)14-9-22-24-18(27(14)25-19)12-5-2-3-6-13(12)20/h2-9,11H,10H2,1H3	PDB UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta3gamma2 receptor expressed in L(tk-) cells				Bioorg Med Chem Lett 16: 3550-4 (2006) Article DOI: 10.1016/j.bmcl.2006.03.081 BindingDB Entry DOI: 10.7270/Q21J99CH
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-3/beta-3/gamma-2 (Homo sapiens (Human))	BDBM50185513 (7-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3...) Show SMILES Cn1ncnc1COc1nn2c(nncc2c1-c1ccsc1)-c1ccccc1F Show InChI InChI=1S/C19H14FN7OS/c1-26-16(21-11-23-26)9-28-19-17(12-6-7-29-10-12)15-8-22-24-18(27(15)25-19)13-4-2-3-5-14(13)20/h2-8,10-11H,9H2,1H3	PDB UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta3gamma2 receptor expressed in L(tk-) cells				Bioorg Med Chem Lett 16: 3550-4 (2006) Article DOI: 10.1016/j.bmcl.2006.03.081 BindingDB Entry DOI: 10.7270/Q21J99CH
					More data for this Ligand-Target Pair
Platelet-activating factor acetylhydrolase (Homo sapiens (Human))	BDBM50125265 (CHEMBL204021 | N-(2-Diethylamino-ethyl)-2-[2-(4-fl...) Show SMILES CCN(CC)CCN(Cc1ccc(cc1)-c1ccc(cc1)C(F)(F)F)C(=O)Cn1c2CCCc2c(=O)nc1SCc1ccc(F)cc1 Show InChI InChI=1S/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	0.110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibitory activity against recombinant human Lp-PLA2				Bioorg Med Chem Lett 13: 1067-70 (2003) BindingDB Entry DOI: 10.7270/Q2S75FPD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gamma-aminobutyric acid receptor subunit alpha-3/beta-3/gamma-2 (Homo sapiens (Human))	BDBM50185506 (7-(2-fluorophenyl)-3-(furan-2-yl)-2-((2-methyl-2H-...) Show SMILES Cn1ncnc1COc1nn2c(nncc2c1-c1ccco1)-c1ccccc1F Show InChI InChI=1S/C19H14FN7O2/c1-26-16(21-11-23-26)10-29-19-17(15-7-4-8-28-15)14-9-22-24-18(27(14)25-19)12-5-2-3-6-13(12)20/h2-9,11H,10H2,1H3	PDB UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta3gamma2 receptor expressed in L(tk-) cells				Bioorg Med Chem Lett 16: 3550-4 (2006) Article DOI: 10.1016/j.bmcl.2006.03.081 BindingDB Entry DOI: 10.7270/Q21J99CH
					More data for this Ligand-Target Pair
GABA-A receptor; alpha-5/beta-3/gamma-2 (Homo sapiens (Human))	BDBM50179995 (3'-(7-methyl-imidazo[1,2-a]pyrimidin-3-yl)-bipheny...) Show SMILES Cc1ccn2c(cnc2n1)-c1cccc(c1)-c1ccccc1C#N Show InChI InChI=1S/C20H14N4/c1-14-9-10-24-19(13-22-20(24)23-14)16-7-4-6-15(11-16)18-8-3-2-5-17(18)12-21/h2-11,13H,1H3	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp Laboratory Curated by ChEMBL					Assay Description Displacement of [3H]Ro-151788 from human recombinant GABAA alpha5 in combination with beta3gamma2 expressed in L(tk-) cells				J Med Chem 49: 35-8 (2006) Article DOI: 10.1021/jm051065l BindingDB Entry DOI: 10.7270/Q21R6RBC
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50095043 (CHEMBL90911 | Ethyl-methyl-{2-[2-(3-trifluoromethy...) Show SMILES CCN(C)CCc1c([nH]c2ccccc12)-c1cccc(c1)C(F)(F)F Show InChI InChI=1S/C20H21F3N2/c1-3-25(2)12-11-17-16-9-4-5-10-18(16)24-19(17)14-7-6-8-15(13-14)20(21,22)23/h4-10,13,24H,3,11-12H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacent of [H]-ketanserin from CHO cells expressing human 5-hydroxytryptamine 2A receptor.				Bioorg Med Chem Lett 10: 2697-9 (2000) BindingDB Entry DOI: 10.7270/Q27943XR
					More data for this Ligand-Target Pair
GABA-A receptor; alpha-5/beta-3/gamma-2 (Homo sapiens (Human))	BDBM50179924 (4-(2-fluoro-5-(7-(2-hydroxypropan-2-yl)imidazo[1,2...) Show SMILES CC(C)(O)c1ccn2c(cnc2n1)-c1ccc(F)c(c1)-c1ccncc1C#N Show InChI InChI=1S/C21H16FN5O/c1-21(2,28)19-6-8-27-18(12-25-20(27)26-19)13-3-4-17(22)16(9-13)15-5-7-24-11-14(15)10-23/h3-9,11-12,28H,1-2H3	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha5 receptor plus beta3gamma2 expressed in L(tk-) cells				Bioorg Med Chem Lett 16: 1477-80 (2006) Article DOI: 10.1016/j.bmcl.2005.12.044 BindingDB Entry DOI: 10.7270/Q2NC60SW
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-3/beta-3/gamma-2 (Homo sapiens (Human))	BDBM50185512 (7-(2-fluorophenyl)-2-((2-methyl-2H-1,2,4-triazol-3...) Show SMILES Cn1ncnc1COc1nn2c(nncc2c1-c1ccncc1)-c1ccccc1F Show InChI InChI=1S/C20H15FN8O/c1-28-17(23-12-25-28)11-30-20-18(13-6-8-22-9-7-13)16-10-24-26-19(29(16)27-20)14-4-2-3-5-15(14)21/h2-10,12H,11H2,1H3	PDB UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta3gamma2 receptor expressed in L(tk-) cells				Bioorg Med Chem Lett 16: 3550-4 (2006) Article DOI: 10.1016/j.bmcl.2006.03.081 BindingDB Entry DOI: 10.7270/Q21J99CH
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50095035 (CHEMBL91549 | Ethyl-methyl-[2-(2-phenyl-1H-indol-3...) Show SMILES CCN(C)CCc1c([nH]c2ccccc12)-c1ccccc1 Show InChI InChI=1S/C19H22N2/c1-3-21(2)14-13-17-16-11-7-8-12-18(16)20-19(17)15-9-5-4-6-10-15/h4-12,20H,3,13-14H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacent of [H]-ketanserin from CHO cells expressing human 5-hydroxytryptamine 2A receptor.				Bioorg Med Chem Lett 10: 2697-9 (2000) BindingDB Entry DOI: 10.7270/Q27943XR
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50095038 (CHEMBL90837 | Ethyl-methyl-{2-[2-(3-nitro-phenyl)-...) Show SMILES CCN(C)CCc1c([nH]c2ccccc12)-c1cccc(c1)[N+]([O-])=O Show InChI InChI=1S/C19H21N3O2/c1-3-21(2)12-11-17-16-9-4-5-10-18(16)20-19(17)14-7-6-8-15(13-14)22(23)24/h4-10,13,20H,3,11-12H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	PubMed	0.140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacent of [H]-ketanserin from CHO cells expressing human 5-hydroxytryptamine 2A receptor.				Bioorg Med Chem Lett 10: 2697-9 (2000) BindingDB Entry DOI: 10.7270/Q27943XR
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (Homo sapiens (Human))	BDBM50182468 (4,6,2'-Trifluoro-5'-[3-(1-hydroxy-1-methyl-ethyl)-...) Show SMILES CC(C)(O)c1cnn2c(cnc2n1)-c1ccc(F)c(c1)-c1c(F)cc(F)cc1C#N |(2.53,2.37,;3.87,1.59,;3.1,.25,;4.63,2.93,;5.21,.82,;5.21,-.72,;6.56,-1.49,;7.88,-.72,;9.34,-1.19,;10.25,.05,;9.35,1.3,;7.88,.82,;6.55,1.59,;9.75,-2.68,;8.67,-3.78,;9.07,-5.25,;10.56,-5.64,;10.96,-7.13,;11.65,-4.56,;11.23,-3.07,;13.13,-4.94,;13.54,-6.42,;12.46,-7.51,;15.03,-6.8,;16.11,-5.71,;17.63,-6.09,;15.69,-4.23,;14.22,-3.84,;13.82,-2.34,;13.42,-.84,)| Show InChI InChI=1S/C21H14F3N5O/c1-21(2,30)18-10-27-29-17(9-26-20(29)28-18)11-3-4-15(23)14(6-11)19-12(8-25)5-13(22)7-16(19)24/h3-7,9-10,30H,1-2H3	UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [3H]Ro 15-1788 from recombinant human GABAA alpha1 receptor plus beta3gamma2 expressed in L(tk-) cells				J Med Chem 49: 1235-8 (2006) Article DOI: 10.1021/jm051200u BindingDB Entry DOI: 10.7270/Q2H41R04
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50220750 (CHEMBL55695) Show SMILES Cc1c[nH]c(=O)n(CCCCN2CCN(CC2)c2ccc(F)cc2OCC(F)(F)F)c1=O Show InChI InChI=1S/C21H26F4N4O3/c1-15-13-26-20(31)29(19(15)30)7-3-2-6-27-8-10-28(11-9-27)17-5-4-16(22)12-18(17)32-14-21(23,24)25/h4-5,12-13H,2-3,6-11,14H2,1H3,(H,26,31)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.158	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Roche Bioscience Curated by ChEMBL					Assay Description Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1A adrenergic receptor				Bioorg Med Chem Lett 13: 1873-8 (2003) BindingDB Entry DOI: 10.7270/Q2S46V50
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50118028 (3-Isopropyl-1-methanesulfonyl-4-(2-pyrrolidin-1-yl...) Show SMILES CC(C)[C@H]1[C@H]2[C@@H](CCN2C(=O)c2coc(CN3CCCC3)n2)N(C1=O)S(C)(=O)=O Show InChI InChI=1S/C19H28N4O5S/c1-12(2)16-17-14(23(19(16)25)29(3,26)27)6-9-22(17)18(24)13-11-28-15(20-13)10-21-7-4-5-8-21/h11-12,14,16-17H,4-10H2,1-3H3/t14-,16+,17-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	0.160	n/a	n/a	n/a	n/a	4.90	3.05E+4	n/a	n/a
GSK Curated by ChEMBL					Assay Description The compound was evaluated for its inhibitory activity against human neutrophil elastase (HNE) using whole blood assay				J Med Chem 45: 3878-90 (2002) BindingDB Entry DOI: 10.7270/Q2HM596S
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50118028 (3-Isopropyl-1-methanesulfonyl-4-(2-pyrrolidin-1-yl...) Show SMILES CC(C)[C@H]1[C@H]2[C@@H](CCN2C(=O)c2coc(CN3CCCC3)n2)N(C1=O)S(C)(=O)=O Show InChI InChI=1S/C19H28N4O5S/c1-12(2)16-17-14(23(19(16)25)29(3,26)27)6-9-22(17)18(24)13-11-28-15(20-13)10-21-7-4-5-8-21/h11-12,14,16-17H,4-10H2,1-3H3/t14-,16+,17-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	0.160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GSK Curated by ChEMBL					Assay Description The compound was evaluated for its binding affinity towards human neutrophil elastase (HNE)				J Med Chem 45: 3878-90 (2002) BindingDB Entry DOI: 10.7270/Q2HM596S
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (Homo sapiens (Human))	BDBM50148325 (2-(4-Chloro-phenyl)-8-pyridin-4-ylmethyl-2,5,5a,6,...) Show SMILES Clc1ccc(cc1)-n1[nH]c2C3CN(Cc4ccncc4)CCC3N=Cc2c1=O |c:26| Show InChI InChI=1S/C21H20ClN5O/c22-15-1-3-16(4-2-15)27-21(28)17-11-24-19-7-10-26(13-18(19)20(17)25-27)12-14-5-8-23-9-6-14/h1-6,8-9,11,18-19,25H,7,10,12-13H2	UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description In vitro binding affinity against Gamma-aminobutyric acid A receptor, alpha 3 expressed in L(tk) cells by displacement of [3H]-Ro-15-1788				Bioorg Med Chem Lett 14: 3441-4 (2004) Article DOI: 10.1016/j.bmcl.2004.04.085 BindingDB Entry DOI: 10.7270/Q2NP23VM
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50095042 (3-[2-((R)-2-Methyl-piperidin-1-yl)-ethyl]-2-phenyl...) Show SMILES C[C@@H]1CCCCN1CCc1c([nH]c2ccccc12)-c1ccccc1 Show InChI InChI=1S/C22H26N2/c1-17-9-7-8-15-24(17)16-14-20-19-12-5-6-13-21(19)23-22(20)18-10-3-2-4-11-18/h2-6,10-13,17,23H,7-9,14-16H2,1H3/t17-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	0.180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacent of [H]-ketanserin from CHO cells expressing human 5-hydroxytryptamine 2A receptor.				Bioorg Med Chem Lett 10: 2697-9 (2000) BindingDB Entry DOI: 10.7270/Q27943XR
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (Homo sapiens (Human))	BDBM50148320 (2-(4-Chloro-phenyl)-2,5,6,7,8,9-hexahydro-pyrazolo...) Show SMILES Clc1ccc(cc1)-n1[nH]c2c3CCCCc3ncc2c1=O Show InChI InChI=1S/C16H14ClN3O/c17-10-5-7-11(8-6-10)20-16(21)13-9-18-14-4-2-1-3-12(14)15(13)19-20/h5-9,19H,1-4H2	UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description In vitro binding affinity against gamma-aminobutyric acid A receptor, alpha 1 expressed in L(tk) cells by displacement of [3H]-Ro-15-1788				Bioorg Med Chem Lett 14: 3441-4 (2004) Article DOI: 10.1016/j.bmcl.2004.04.085 BindingDB Entry DOI: 10.7270/Q2NP23VM
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50095036 (CHEMBL330303 | {2-[2-(3,5-Bis-trifluoromethyl-phen...) Show SMILES CCN(C)CCc1c([nH]c2ccccc12)-c1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C21H20F6N2/c1-3-29(2)9-8-17-16-6-4-5-7-18(16)28-19(17)13-10-14(20(22,23)24)12-15(11-13)21(25,26)27/h4-7,10-12,28H,3,8-9H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacent of [H]-ketanserin from CHO cells expressing human 5-hydroxytryptamine 2A receptor.				Bioorg Med Chem Lett 10: 2697-9 (2000) BindingDB Entry DOI: 10.7270/Q27943XR
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM50311512 (2-(3-(1-cyclodecylpiperidin-4-yl)-2-oxo-2,3-dihydr...) Show SMILES CNC(=O)Cn1c2ccccc2n(C2CCN(CC2)C2CCCCCCCCC2)c1=O Show InChI InChI=1S/C25H38N4O2/c1-26-24(30)19-28-22-13-9-10-14-23(22)29(25(28)31)21-15-17-27(18-16-21)20-11-7-5-3-2-4-6-8-12-20/h9-10,13-14,20-21H,2-8,11-12,15-19H2,1H3,(H,26,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells				Bioorg Med Chem Lett 19: 6441-6 (2009) Article DOI: 10.1016/j.bmcl.2009.09.028 BindingDB Entry DOI: 10.7270/Q21J99W7
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-3/beta-3/gamma-2 (Homo sapiens (Human))	BDBM50185508 (3-(2,5-difluorophenyl)-7-(2-fluorophenyl)-2-((2-me...) Show SMILES Cn1ncnc1COc1nn2c(nncc2c1-c1cc(F)ccc1F)-c1ccccc1F |(12.48,-5.03,;10.96,-4.81,;9.89,-5.92,;8.5,-5.24,;8.72,-3.71,;10.25,-3.44,;11.02,-2.11,;10.26,-.78,;11.03,.56,;12.57,.71,;12.89,2.22,;14.24,2.99,;14.23,4.54,;12.89,5.31,;11.56,4.53,;11.56,3,;10.41,1.97,;9.07,2.73,;9.08,4.27,;7.74,5.03,;7.74,6.57,;6.41,4.26,;6.42,2.71,;7.76,1.95,;7.77,.41,;15.57,2.22,;15.57,.68,;16.9,-.09,;18.24,.68,;18.23,2.23,;16.9,2.99,;16.89,4.53,)| Show InChI InChI=1S/C21H14F3N7O/c1-30-18(25-11-27-30)10-32-21-19(14-8-12(22)6-7-16(14)24)17-9-26-28-20(31(17)29-21)13-4-2-3-5-15(13)23/h2-9,11H,10H2,1H3	PDB UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta3gamma2 receptor expressed in L(tk-) cells				Bioorg Med Chem Lett 16: 3550-4 (2006) Article DOI: 10.1016/j.bmcl.2006.03.081 BindingDB Entry DOI: 10.7270/Q21J99CH
					More data for this Ligand-Target Pair
GABA-A receptor; alpha-5/beta-3/gamma-2 (Homo sapiens (Human))	BDBM50176771 (7-(1,1-dimethyleth-1-yl)-3-(2-fluoro-phenyl)-6-(2-...) Show SMILES CCn1ncnc1COc1nn2c(nnc2cc1C(C)(C)C)-c1ccccc1F Show InChI InChI=1S/C20H22FN7O/c1-5-27-17(22-12-23-27)11-29-19-14(20(2,3)4)10-16-24-25-18(28(16)26-19)13-8-6-7-9-15(13)21/h6-10,12H,5,11H2,1-4H3	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp Laboratory Curated by ChEMBL					Assay Description Displacement of [3H]Ro-151788 from human recombinant GABAA alpha5 in combination with beta3gamma2 expressed in L(tk-) cells				J Med Chem 49: 35-8 (2006) Article DOI: 10.1021/jm051065l BindingDB Entry DOI: 10.7270/Q21R6RBC
					More data for this Ligand-Target Pair
GABA-A receptor; alpha-5/beta-3/gamma-2 (Homo sapiens (Human))	BDBM50180004 (2-fluoro-5-(7-trifluoromethylimidazo[1,2-a]pyrimid...) Show SMILES Fc1ccc(cc1-c1ccccc1C#N)-c1cnc2nc(ccn12)C(F)(F)F Show InChI InChI=1S/C20H10F4N4/c21-16-6-5-12(9-15(16)14-4-2-1-3-13(14)10-25)17-11-26-19-27-18(20(22,23)24)7-8-28(17)19/h1-9,11H	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp Laboratory Curated by ChEMBL					Assay Description Displacement of [3H]Ro-151788 from human recombinant GABAA alpha5 in combination with beta3gamma2 expressed in L(tk-) cells				J Med Chem 49: 35-8 (2006) Article DOI: 10.1021/jm051065l BindingDB Entry DOI: 10.7270/Q21R6RBC
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (Homo sapiens (Human))	BDBM50142577 (11-(4-Chloro-phenyl)-9-(4-methyl-thiazol-2-yl)-6,7...) Show SMILES Cc1csc(n1)-c1cc(-c2ccc(Cl)cc2)c2-c3cnccc3CCCn2c1=O Show InChI InChI=1S/C23H18ClN3OS/c1-14-13-29-22(26-14)19-11-18(16-4-6-17(24)7-5-16)21-20-12-25-9-8-15(20)3-2-10-27(21)23(19)28/h4-9,11-13H,2-3,10H2,1H3	UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Neuroscience Research Centre Curated by ChEMBL					Assay Description Binding affinity at human recombinant gamma-aminobutyric-acid A receptor alpha3-beta3-gamma2 expressed in L(tk) cells by [3H]-Ro-15-1788 displacement...				Bioorg Med Chem Lett 14: 1679-82 (2004) Article DOI: 10.1016/j.bmcl.2004.01.057 BindingDB Entry DOI: 10.7270/Q27D2TK7
					More data for this Ligand-Target Pair
GABA-A receptor; alpha-5/beta-3/gamma-2 (Homo sapiens (Human))	BDBM50180007 (3'-(7-trifluoromethyl-imidazo[1,2-a]pyrimidin-3-yl...) Show SMILES FC(F)(F)c1ccn2c(cnc2n1)-c1cccc(c1)-c1ccccc1C#N Show InChI InChI=1S/C20H11F3N4/c21-20(22,23)18-8-9-27-17(12-25-19(27)26-18)14-6-3-5-13(10-14)16-7-2-1-4-15(16)11-24/h1-10,12H	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.210	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp Laboratory Curated by ChEMBL					Assay Description Displacement of [3H]Ro-151788 from human recombinant GABAA alpha5 in combination with beta3gamma2 expressed in L(tk-) cells				J Med Chem 49: 35-8 (2006) Article DOI: 10.1021/jm051065l BindingDB Entry DOI: 10.7270/Q21R6RBC
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (Homo sapiens (Human))	BDBM50182464 (2',4-difluoro-5'-[3-(trifluoromethyl)imidazo[1,2-b...) Show SMILES Fc1ccc(c(c1)C#N)-c1cc(ccc1F)-c1cnc2nc(cnn12)C(F)(F)F Show InChI InChI=1S/C19H8F5N5/c20-12-2-3-13(11(5-12)7-25)14-6-10(1-4-15(14)21)16-8-26-18-28-17(19(22,23)24)9-27-29(16)18/h1-6,8-9H	UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [3H]Ro 15-1788 from recombinant human GABAA alpha1 receptor plus beta3gamma2 expressed in L(tk-) cells				J Med Chem 49: 1235-8 (2006) Article DOI: 10.1021/jm051200u BindingDB Entry DOI: 10.7270/Q2H41R04
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50220788 (CHEMBL417954) Show SMILES Fc1ccc(N2CCN(CCCn3c(=O)[nH]cc(F)c3=O)CC2)c(OCC(F)(F)F)c1 Show InChI InChI=1S/C19H21F5N4O3/c20-13-2-3-15(16(10-13)31-12-19(22,23)24)27-8-6-26(7-9-27)4-1-5-28-17(29)14(21)11-25-18(28)30/h2-3,10-11H,1,4-9,12H2,(H,25,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.251	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Roche Bioscience Curated by ChEMBL					Assay Description Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1A adrenergic receptor				Bioorg Med Chem Lett 13: 1873-8 (2003) BindingDB Entry DOI: 10.7270/Q2S46V50
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50160161 (5-Methyl-3-(3-{4-[2-(2,2,2-trifluoro-ethoxy)-pheny...) Show SMILES Cc1c[nH]c(=O)n(CCCN2CCN(CC2)c2ccccc2OCC(F)(F)F)c1=O Show InChI InChI=1S/C20H25F3N4O3/c1-15-13-24-19(29)27(18(15)28)8-4-7-25-9-11-26(12-10-25)16-5-2-3-6-17(16)30-14-20(21,22)23/h2-3,5-6,13H,4,7-12,14H2,1H3,(H,24,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	PubMed	0.251	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Roche Bioscience Curated by ChEMBL					Assay Description Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1A adrenergic receptor				Bioorg Med Chem Lett 13: 1873-8 (2003) BindingDB Entry DOI: 10.7270/Q2S46V50
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50095037 (3-[2-((S)-2-Methoxymethyl-pyrrolidin-1-yl)-ethyl]-...) Show SMILES COC[C@@H]1CCCN1CCc1c([nH]c2ccccc12)-c1ccccc1 Show InChI InChI=1S/C22H26N2O/c1-25-16-18-10-7-14-24(18)15-13-20-19-11-5-6-12-21(19)23-22(20)17-8-3-2-4-9-17/h2-6,8-9,11-12,18,23H,7,10,13-16H2,1H3/t18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.260	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacent of [H]-ketanserin from CHO cells expressing human 5-hydroxytryptamine 2A receptor.				Bioorg Med Chem Lett 10: 2697-9 (2000) BindingDB Entry DOI: 10.7270/Q27943XR
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (Homo sapiens (Human))	BDBM50176771 (7-(1,1-dimethyleth-1-yl)-3-(2-fluoro-phenyl)-6-(2-...) Show SMILES CCn1ncnc1COc1nn2c(nnc2cc1C(C)(C)C)-c1ccccc1F Show InChI InChI=1S/C20H22FN7O/c1-5-27-17(22-12-23-27)11-29-19-14(20(2,3)4)10-16-24-25-18(28(16)26-19)13-8-6-7-9-15(13)21/h6-10,12H,5,11H2,1-4H3	UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	0.260	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp Laboratory Curated by ChEMBL					Assay Description Displacement of [3H]-Ro15-1788 from human recombinant GABAA alpha1 in combination with beta-3-gamma-2 expressed in L(tk-) cells				J Med Chem 49: 35-8 (2006) Article DOI: 10.1021/jm051065l BindingDB Entry DOI: 10.7270/Q21R6RBC
					More data for this Ligand-Target Pair
GABA-A receptor; alpha-5/beta-3/gamma-2 (Homo sapiens (Human))	BDBM50180002 (5,2-difluoro-5-(7-trifluoromethylimidazo[1,2-a]pyr...) Show SMILES Fc1ccc(C#N)c(c1)-c1cc(ccc1F)-c1cnc2nc(ccn12)C(F)(F)F Show InChI InChI=1S/C20H9F5N4/c21-13-3-1-12(9-26)14(8-13)15-7-11(2-4-16(15)22)17-10-27-19-28-18(20(23,24)25)5-6-29(17)19/h1-8,10H	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.260	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp Laboratory Curated by ChEMBL					Assay Description Displacement of [3H]Ro-151788 from human recombinant GABAA alpha5 in combination with beta3gamma2 expressed in L(tk-) cells				J Med Chem 49: 35-8 (2006) Article DOI: 10.1021/jm051065l BindingDB Entry DOI: 10.7270/Q21R6RBC
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-3/beta-3/gamma-2 (Homo sapiens (Human))	BDBM50185522 (7-(2-fluorophenyl)-3-(3-fluorophenyl)-2-((2-methyl...) Show SMILES Cn1ncnc1COc1nn2c(nncc2c1-c1cccc(F)c1)-c1ccccc1F Show InChI InChI=1S/C21H15F2N7O/c1-29-18(24-12-26-29)11-31-21-19(13-5-4-6-14(22)9-13)17-10-25-27-20(30(17)28-21)15-7-2-3-8-16(15)23/h2-10,12H,11H2,1H3	PDB UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.280	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta3gamma2 receptor expressed in L(tk-) cells				Bioorg Med Chem Lett 16: 3550-4 (2006) Article DOI: 10.1016/j.bmcl.2006.03.081 BindingDB Entry DOI: 10.7270/Q21J99CH
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-3/beta-3/gamma-2 (Homo sapiens (Human))	BDBM50179924 (4-(2-fluoro-5-(7-(2-hydroxypropan-2-yl)imidazo[1,2...) Show SMILES CC(C)(O)c1ccn2c(cnc2n1)-c1ccc(F)c(c1)-c1ccncc1C#N Show InChI InChI=1S/C21H16FN5O/c1-21(2,28)19-6-8-27-18(12-25-20(27)26-19)13-3-4-17(22)16(9-13)15-5-7-24-11-14(15)10-23/h3-9,11-12,28H,1-2H3	PDB UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.280	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus beta3gamma2 expressed in L(tk-) cells				Bioorg Med Chem Lett 16: 1477-80 (2006) Article DOI: 10.1016/j.bmcl.2005.12.044 BindingDB Entry DOI: 10.7270/Q2NC60SW
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (Homo sapiens (Human))	BDBM50148330 (2-(4-Fluoro-phenyl)-2,5,6,7,8,9-hexahydro-pyrazolo...) Show SMILES Fc1ccc(cc1)-n1[nH]c2c3CCCCc3ncc2c1=O Show InChI InChI=1S/C16H14FN3O/c17-10-5-7-11(8-6-10)20-16(21)13-9-18-14-4-2-1-3-12(14)15(13)19-20/h5-9,19H,1-4H2	UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.290	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description In vitro binding affinity against Gamma-aminobutyric acid A receptor, alpha 3 expressed in L(tk) cells by displacement of [3H]-Ro-15-1788				Bioorg Med Chem Lett 14: 3441-4 (2004) Article DOI: 10.1016/j.bmcl.2004.04.085 BindingDB Entry DOI: 10.7270/Q2NP23VM
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (Homo sapiens (Human))	BDBM50148320 (2-(4-Chloro-phenyl)-2,5,6,7,8,9-hexahydro-pyrazolo...) Show SMILES Clc1ccc(cc1)-n1[nH]c2c3CCCCc3ncc2c1=O Show InChI InChI=1S/C16H14ClN3O/c17-10-5-7-11(8-6-10)20-16(21)13-9-18-14-4-2-1-3-12(14)15(13)19-20/h5-9,19H,1-4H2	UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.290	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha1-beta3-gamma2 expressed in L(tk-) cells				Bioorg Med Chem Lett 15: 4998-5002 (2005) Article DOI: 10.1016/j.bmcl.2005.08.006 BindingDB Entry DOI: 10.7270/Q2W66K93
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-2 (Homo sapiens (Human))	BDBM50142567 (9-(4-Methyl-thiazol-2-yl)-11-phenyl-6,7-dihydro-5H...) Show SMILES Cc1csc(n1)-c1cc(-c2ccccc2)c2-c3cnccc3CCCn2c1=O Show InChI InChI=1S/C23H19N3OS/c1-15-14-28-22(25-15)19-12-18(16-6-3-2-4-7-16)21-20-13-24-10-9-17(20)8-5-11-26(21)23(19)27/h2-4,6-7,9-10,12-14H,5,8,11H2,1H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Neuroscience Research Centre Curated by ChEMBL					Assay Description Displacement of [3H]-Ro-15-1788 from human GABA-A receptor alpha2 subunit expressed in L(tk) cells				Bioorg Med Chem Lett 14: 1679-82 (2004) Article DOI: 10.1016/j.bmcl.2004.01.057 BindingDB Entry DOI: 10.7270/Q27D2TK7
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50095044 (CHEMBL91197 | Ethyl-{2-[2-(2-fluoro-phenyl)-1H-ind...) Show SMILES CCN(C)CCc1c([nH]c2ccccc12)-c1ccccc1F Show InChI InChI=1S/C19H21FN2/c1-3-22(2)13-12-15-14-8-5-7-11-18(14)21-19(15)16-9-4-6-10-17(16)20/h4-11,21H,3,12-13H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacent of [H]-ketanserin from CHO cells expressing human 5-hydroxytryptamine 2A receptor.				Bioorg Med Chem Lett 10: 2697-9 (2000) BindingDB Entry DOI: 10.7270/Q27943XR
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50095027 ((2,3-Dimethoxy-phenyl)-{1-[2-(4-fluoro-phenyl)-eth...) Show SMILES COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC |r| Show InChI InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3/t21-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Ability of the compound to displace [H]-ketanserin from CHO cells expressing human 5-hydroxytryptamine 2A receptor was determined				Bioorg Med Chem Lett 10: 2693-6 (2000) BindingDB Entry DOI: 10.7270/Q2C24VPJ
					More data for this Ligand-Target Pair
GABA-A receptor; alpha-2/beta-3/gamma-2 (Homo sapiens (Human))	BDBM50176771 (7-(1,1-dimethyleth-1-yl)-3-(2-fluoro-phenyl)-6-(2-...) Show SMILES CCn1ncnc1COc1nn2c(nnc2cc1C(C)(C)C)-c1ccccc1F Show InChI InChI=1S/C20H22FN7O/c1-5-27-17(22-12-23-27)11-29-19-14(20(2,3)4)10-16-24-25-18(28(16)26-19)13-8-6-7-9-15(13)21/h6-10,12H,5,11H2,1-4H3	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp Laboratory Curated by ChEMBL					Assay Description Displacement of [3H]-Ro15-1788 from human recombinant GABAA alpha2 in combination with beta3gamma2 expressed in L(tk-) cells				J Med Chem 49: 35-8 (2006) Article DOI: 10.1021/jm051065l BindingDB Entry DOI: 10.7270/Q21R6RBC
					More data for this Ligand-Target Pair
GABA-A receptor; alpha-5/beta-3/gamma-2 (Homo sapiens (Human))	BDBM50185339 (3-(2,6-difluorophenyl)-5-[4-fluoro-3-(3-fluoropyri...) Show SMILES Fc1ccc(cc1-c1ncccc1F)-c1cnnc(c1)-c1c(F)cccc1F Show InChI InChI=1S/C21H11F4N3/c22-15-7-6-12(9-14(15)21-18(25)5-2-8-26-21)13-10-19(28-27-11-13)20-16(23)3-1-4-17(20)24/h1-11H	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Research Laboratories Curated by ChEMBL					Assay Description Displacement of [3H]Ro15-1788 from recombinant human GABA-Aalpha5 receptor plus beta3gamma2				J Med Chem 49: 2600-10 (2006) Article DOI: 10.1021/jm051144x BindingDB Entry DOI: 10.7270/Q29Z94HV
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M3 (Homo sapiens (Human))	BDBM50194640 ((2R)-1-((2S,4R)-4-hydroxy-1-[3,3,3-tris(4-fluoroph...) Show SMILES O[C@@H]1C[C@H](N(C1)C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)N1CCC[C@@H]1C(=O)NCC1CCNCC1 Show InChI InChI=1S/C37H41F3N4O4/c38-28-9-3-25(4-10-28)37(26-5-11-29(39)12-6-26,27-7-13-30(40)14-8-27)21-34(46)44-23-31(45)20-33(44)36(48)43-19-1-2-32(43)35(47)42-22-24-15-17-41-18-16-24/h3-14,24,31-33,41,45H,1-2,15-23H2,(H,42,47)/t31-,32-,33+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Arkansas for Medical Sciences Curated by ChEMBL					Assay Description Binding affinity to human M3 muscarinic receptor				J Med Chem 56: 1693-703 (2013) Article DOI: 10.1021/jm301774u BindingDB Entry DOI: 10.7270/Q2765GN2
					More data for this Ligand-Target Pair
Gamma-aminobutyric acid receptor subunit alpha-3/beta-3/gamma-2 (Homo sapiens (Human))	BDBM50176771 (7-(1,1-dimethyleth-1-yl)-3-(2-fluoro-phenyl)-6-(2-...) Show SMILES CCn1ncnc1COc1nn2c(nnc2cc1C(C)(C)C)-c1ccccc1F Show InChI InChI=1S/C20H22FN7O/c1-5-27-17(22-12-23-27)11-29-19-14(20(2,3)4)10-16-24-25-18(28(16)26-19)13-8-6-7-9-15(13)21/h6-10,12H,5,11H2,1-4H3	PDB UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp Laboratory Curated by ChEMBL					Assay Description Displacement of [3H]Ro-151788 from human recombinant GABAA alpha3 in combination with beta3gamma2 expressed in L(tk-) cells				J Med Chem 49: 35-8 (2006) Article DOI: 10.1021/jm051065l BindingDB Entry DOI: 10.7270/Q21R6RBC
					More data for this Ligand-Target Pair

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