Compile Data Set for Download or QSAR

Found 3857 hits with Last Name = 'won' 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
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50192240 (CHEMBL3941818 | US10239870, Example 278) Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1ccc(cc1)-c1ncco1 |r| Show InChI InChI=1S/C28H28F3N5OS/c1-35-24(20-3-5-21(6-4-20)25-32-12-15-37-25)33-34-26(35)38-16-2-13-36-14-11-27(18-36)17-23(27)19-7-9-22(10-8-19)28(29,30)31/h3-10,12,15,23H,2,11,13-14,16-18H2,1H3/t23-,27+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0676	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Aptuit s.r.l. Curated by ChEMBL					Assay Description Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counting				J Med Chem 59: 8549-76 (2016) Article DOI: 10.1021/acs.jmedchem.6b00972 BindingDB Entry DOI: 10.7270/Q2SQ9298
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50192240 (CHEMBL3941818 | US10239870, Example 278) Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1ccc(cc1)-c1ncco1 |r| Show InChI InChI=1S/C28H28F3N5OS/c1-35-24(20-3-5-21(6-4-20)25-32-12-15-37-25)33-34-26(35)38-16-2-13-36-14-11-27(18-36)17-23(27)19-7-9-22(10-8-19)28(29,30)31/h3-10,12,15,23H,2,11,13-14,16-18H2,1H3/t23-,27+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL 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
Aptuit s.r.l. Curated by ChEMBL					Assay Description Antagonist activity at human dopamine D3 receptor expressed in CHO cell membranes after 90 mins in presence of quinelorane by [35S]-GTPgammaS binding...				J Med Chem 59: 8549-76 (2016) Article DOI: 10.1021/acs.jmedchem.6b00972 BindingDB Entry DOI: 10.7270/Q2SQ9298
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50192240 (CHEMBL3941818 | US10239870, Example 278) Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1ccc(cc1)-c1ncco1 |r| Show InChI InChI=1S/C28H28F3N5OS/c1-35-24(20-3-5-21(6-4-20)25-32-12-15-37-25)33-34-26(35)38-16-2-13-36-14-11-27(18-36)17-23(27)19-7-9-22(10-8-19)28(29,30)31/h3-10,12,15,23H,2,11,13-14,16-18H2,1H3/t23-,27+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL 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
Aptuit s.r.l. Curated by ChEMBL					Assay Description Antagonist activity at human dopamine D3 receptor expressed in CHO cell membranes after 90 mins in presence of quinelorane by [35S]-GTPgammaS binding...				J Med Chem 59: 8549-76 (2016) Article DOI: 10.1021/acs.jmedchem.6b00972 BindingDB Entry DOI: 10.7270/Q2SQ9298
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50301481 (1-(4-chlorophenyl)-3-(4-(2-(4-methoxypiperidin-1-y...) Show SMILES COC1CCN(CCOc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2-c2ccnn2C)CC1 Show InChI InChI=1S/C25H30ClN5O3/c1-30-23(9-12-27-30)22-17-20(29-25(32)28-19-5-3-18(26)4-6-19)7-8-24(22)34-16-15-31-13-10-21(33-2)11-14-31/h3-9,12,17,21H,10-11,13-16H2,1-2H3,(H2,28,29,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
Arena Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells				Bioorg Med Chem Lett 19: 5486-9 (2009) Article DOI: 10.1016/j.bmcl.2009.07.073 BindingDB Entry DOI: 10.7270/Q20V8CWG
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50301511 (1-(4-chlorophenyl)-3-(3-(1-methyl-1H-pyrazol-5-yl)...) Show SMILES Cn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCCC1 Show InChI InChI=1S/C23H26ClN5O2/c1-28-21(10-11-25-28)20-16-19(27-23(30)26-18-6-4-17(24)5-7-18)8-9-22(20)31-15-14-29-12-2-3-13-29/h4-11,16H,2-3,12-15H2,1H3,(H2,26,27,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Arena Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells				Bioorg Med Chem Lett 19: 5486-9 (2009) Article DOI: 10.1016/j.bmcl.2009.07.073 BindingDB Entry DOI: 10.7270/Q20V8CWG
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50301506 (1-(3-(4-chloro-1-methyl-1H-pyrazol-5-yl)-4-(2-morp...) Show SMILES Cn1ncc(Cl)c1-c1cc(NC(=O)Nc2ccc(F)cc2F)ccc1OCCN1CCOCC1 |(27.36,-35.94,;27.33,-37.48,;28.56,-38.41,;28.05,-39.87,;26.51,-39.83,;25.57,-41.06,;26.07,-38.36,;24.62,-37.84,;23.29,-38.61,;21.95,-37.84,;20.62,-38.61,;19.29,-37.85,;19.29,-36.31,;17.96,-38.62,;16.62,-37.85,;16.61,-36.3,;15.28,-35.54,;13.95,-36.31,;12.62,-35.54,;13.95,-37.85,;15.28,-38.62,;15.28,-40.16,;21.95,-36.31,;23.27,-35.53,;24.62,-36.3,;25.95,-35.53,;25.94,-33.99,;27.28,-33.21,;28.61,-33.97,;29.37,-35.3,;30.89,-35.31,;31.67,-33.99,;30.9,-32.66,;29.37,-32.65,)| Show InChI InChI=1S/C23H24ClF2N5O3/c1-30-22(18(24)14-27-30)17-13-16(28-23(32)29-20-4-2-15(25)12-19(20)26)3-5-21(17)34-11-8-31-6-9-33-10-7-31/h2-5,12-14H,6-11H2,1H3,(H2,28,29,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
Arena Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells				Bioorg Med Chem Lett 19: 5486-9 (2009) Article DOI: 10.1016/j.bmcl.2009.07.073 BindingDB Entry DOI: 10.7270/Q20V8CWG
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50192317 (CHEMBL3899125 | US10239870, Example 281) Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1ccc(cc1)C(N)=O |r| Show InChI InChI=1S/C26H28F3N5OS/c1-33-23(19-5-3-18(4-6-19)22(30)35)31-32-24(33)36-14-2-12-34-13-11-25(16-34)15-21(25)17-7-9-20(10-8-17)26(27,28)29/h3-10,21H,2,11-16H2,1H3,(H2,30,35)/t21-,25+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.158	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Aptuit s.r.l. Curated by ChEMBL					Assay Description Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counting				J Med Chem 59: 8549-76 (2016) Article DOI: 10.1021/acs.jmedchem.6b00972 BindingDB Entry DOI: 10.7270/Q2SQ9298
					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
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50301502 (1-(3-(4-bromo-1-methyl-1H-pyrazol-5-yl)-4-(2-(pyrr...) Show SMILES Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(F)cc2F)ccc1OCCN1CCCC1 |(28.77,-15.18,;28.73,-16.71,;29.96,-17.65,;29.45,-19.1,;27.91,-19.07,;26.98,-20.29,;27.47,-17.59,;26.02,-17.07,;24.69,-17.84,;23.36,-17.07,;22.03,-17.85,;20.69,-17.08,;20.69,-15.54,;19.36,-17.85,;18.03,-17.08,;18.02,-15.53,;16.69,-14.77,;15.36,-15.54,;14.02,-14.77,;15.35,-17.08,;16.69,-17.85,;16.69,-19.39,;23.35,-15.54,;24.68,-14.76,;26.02,-15.53,;27.35,-14.76,;27.35,-13.22,;28.68,-12.44,;30.02,-13.21,;30.19,-14.73,;31.69,-15.05,;32.46,-13.71,;31.42,-12.57,)| Show InChI InChI=1S/C23H24BrF2N5O2/c1-30-22(18(24)14-27-30)17-13-16(5-7-21(17)33-11-10-31-8-2-3-9-31)28-23(32)29-20-6-4-15(25)12-19(20)26/h4-7,12-14H,2-3,8-11H2,1H3,(H2,28,29,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Arena Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells				Bioorg Med Chem Lett 19: 5486-9 (2009) Article DOI: 10.1016/j.bmcl.2009.07.073 BindingDB Entry DOI: 10.7270/Q20V8CWG
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Rattus norvegicus (Rat))	BDBM50131925 (1H-Indole-2-carboxylic acid {4-[4-(2,4-dichloro-ph...) Show SMILES Clc1ccc(N2CCN(CCCCNC(=O)c3cc4ccccc4[nH]3)CC2)c(Cl)c1 Show InChI InChI=1S/C23H26Cl2N4O/c24-18-7-8-22(19(25)16-18)29-13-11-28(12-14-29)10-4-3-9-26-23(30)21-15-17-5-1-2-6-20(17)27-21/h1-2,5-8,15-16,27H,3-4,9-14H2,(H,26,30)	KEGG UniProtKB/SwissProt 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
University of Siena Curated by ChEMBL					Assay Description Displacement of [3H]-7-OH-DPAT from rat brain membrane D3 receptor expressed in Sf9 cells incubated for 60 mins by liquid scintillation counting meth...				Eur J Med Chem 183: (2019) Article DOI: 10.1016/j.ejmech.2019.111674 BindingDB Entry DOI: 10.7270/Q2FR012J
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50192319 (CHEMBL3920167 | US10239870, Example 279) Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1cccc(c1)-c1ncco1 |r| Show InChI InChI=1S/C28H28F3N5OS/c1-35-24(20-4-2-5-21(16-20)25-32-11-14-37-25)33-34-26(35)38-15-3-12-36-13-10-27(18-36)17-23(27)19-6-8-22(9-7-19)28(29,30)31/h2,4-9,11,14,16,23H,3,10,12-13,15,17-18H2,1H3/t23-,27+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.182	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Aptuit s.r.l. Curated by ChEMBL					Assay Description Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counting				J Med Chem 59: 8549-76 (2016) Article DOI: 10.1021/acs.jmedchem.6b00972 BindingDB Entry DOI: 10.7270/Q2SQ9298
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50301517 (1-(4-chlorophenyl)-3-(3-(1-methyl-1H-pyrazol-5-yl)...) Show SMILES Cn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCOCC1 Show InChI InChI=1S/C23H26ClN5O3/c1-28-21(8-9-25-28)20-16-19(27-23(30)26-18-4-2-17(24)3-5-18)6-7-22(20)32-15-12-29-10-13-31-14-11-29/h2-9,16H,10-15H2,1H3,(H2,26,27,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Arena Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells				Bioorg Med Chem Lett 19: 5486-9 (2009) Article DOI: 10.1016/j.bmcl.2009.07.073 BindingDB Entry DOI: 10.7270/Q20V8CWG
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50154890 (CHEMBL3774425 | US10273244, Example 113 | US105841...) Show SMILES Cn1c(SCCCN2CC3CCN(C3C2)c2cccc(c2)C(F)(F)F)nnc1-c1cnccn1 Show InChI InChI=1S/C23H26F3N7S/c1-31-21(19-13-27-7-8-28-19)29-30-22(31)34-11-3-9-32-14-16-6-10-33(20(16)15-32)18-5-2-4-17(12-18)23(24,25)26/h2,4-5,7-8,12-13,16,20H,3,6,9-11,14-15H2,1H3	PDB UniProtKB/SwissProt 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
Aptuit s.r.l Curated by ChEMBL					Assay Description Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counter metho...				Bioorg Med Chem 24: 1619-36 (2016) Article DOI: 10.1016/j.bmc.2016.02.031 BindingDB Entry DOI: 10.7270/Q29P33JV
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50154896 (CHEMBL3774462 | US10273244, Example 51 | US1058413...) Show SMILES Cn1c(SCCCN2CC3CCN(C3C2)c2ccc(cc2)C(F)(F)F)nnc1C1CCCC1 Show InChI InChI=1S/C24H32F3N5S/c1-30-22(17-5-2-3-6-17)28-29-23(30)33-14-4-12-31-15-18-11-13-32(21(18)16-31)20-9-7-19(8-10-20)24(25,26)27/h7-10,17-18,21H,2-6,11-16H2,1H3	PDB UniProtKB/SwissProt 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
Aptuit s.r.l Curated by ChEMBL					Assay Description Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counter metho...				Bioorg Med Chem 24: 1619-36 (2016) Article DOI: 10.1016/j.bmc.2016.02.031 BindingDB Entry DOI: 10.7270/Q29P33JV
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50154898 (CHEMBL3774431 | US10273244, Example 61 | US1058413...) Show SMILES Cn1c(SCCCN2CC3CCN(C3C2)c2ccc(F)cc2)nnc1C1CCCCC1 Show InChI InChI=1S/C24H34FN5S/c1-28-23(18-6-3-2-4-7-18)26-27-24(28)31-15-5-13-29-16-19-12-14-30(22(19)17-29)21-10-8-20(25)9-11-21/h8-11,18-19,22H,2-7,12-17H2,1H3	PDB UniProtKB/SwissProt 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
Aptuit s.r.l Curated by ChEMBL					Assay Description Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counter metho...				Bioorg Med Chem 24: 1619-36 (2016) Article DOI: 10.1016/j.bmc.2016.02.031 BindingDB Entry DOI: 10.7270/Q29P33JV
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50192318 (CHEMBL3979523 | US10239870, Example 284) Show SMILES CC(=O)c1ccc(cc1)-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)n1C |r| Show InChI InChI=1S/C27H29F3N4OS/c1-18(35)19-4-6-21(7-5-19)24-31-32-25(33(24)2)36-15-3-13-34-14-12-26(17-34)16-23(26)20-8-10-22(11-9-20)27(28,29)30/h4-11,23H,3,12-17H2,1-2H3/t23-,26+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.209	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Aptuit s.r.l. Curated by ChEMBL					Assay Description Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counting				J Med Chem 59: 8549-76 (2016) Article DOI: 10.1021/acs.jmedchem.6b00972 BindingDB Entry DOI: 10.7270/Q2SQ9298
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50301476 (1-(4-(2-(1,4-oxazepan-4-yl)ethoxy)-3-(1-methyl-1H-...) Show SMILES Cn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCCOCC1 Show InChI InChI=1S/C24H28ClN5O3/c1-29-22(9-10-26-29)21-17-20(28-24(31)27-19-5-3-18(25)4-6-19)7-8-23(21)33-16-13-30-11-2-14-32-15-12-30/h3-10,17H,2,11-16H2,1H3,(H2,27,28,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.220	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Arena Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells				Bioorg Med Chem Lett 19: 5486-9 (2009) Article DOI: 10.1016/j.bmcl.2009.07.073 BindingDB Entry DOI: 10.7270/Q20V8CWG
					More data for this Ligand-Target Pair
Fatty-acid amide hydrolase 1 (Mus musculus (mouse))	BDBM50528930 (CHEMBL4471658) Show SMILES Cc1cc(C(N)=O)c(o1)-c1cccc(OC(=O)NCCN2CCN(CC2)c2ccccc2)c1 Show InChI InChI=1S/C25H28N4O4/c1-18-16-22(24(26)30)23(32-18)19-6-5-9-21(17-19)33-25(31)27-10-11-28-12-14-29(15-13-28)20-7-3-2-4-8-20/h2-9,16-17H,10-15H2,1H3,(H2,26,30)(H,27,31)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.230	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Siena Curated by ChEMBL					Assay Description Inhibition of FAAH in mouse brain membranes assessed as inhibitory constant using [14C]-AEA as substrate incubated for 15 mins by scintillation count...				Eur J Med Chem 183: (2019) Article DOI: 10.1016/j.ejmech.2019.111674 BindingDB Entry DOI: 10.7270/Q2FR012J
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50301495 (1-(3-(1-methyl-1H-pyrazol-5-yl)-4-(2-(piperidin-1-...) Show SMILES Cn1nccc1-c1cc(NC(=O)Nc2cccc(c2)C(F)(F)F)ccc1OCCN1CCCCC1 Show InChI InChI=1S/C25H28F3N5O2/c1-32-22(10-11-29-32)21-17-20(8-9-23(21)35-15-14-33-12-3-2-4-13-33)31-24(34)30-19-7-5-6-18(16-19)25(26,27)28/h5-11,16-17H,2-4,12-15H2,1H3,(H2,30,31,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
Arena Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells				Bioorg Med Chem Lett 19: 5486-9 (2009) Article DOI: 10.1016/j.bmcl.2009.07.073 BindingDB Entry DOI: 10.7270/Q20V8CWG
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50301510 (1-(3-(4-chloro-1-methyl-1H-pyrazol-5-yl)-4-(2-(pyr...) Show SMILES Cn1ncc(Cl)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCCC1 |(29.87,3.61,;29.84,2.07,;31.07,1.14,;30.56,-.32,;29.02,-.28,;28.09,-1.51,;28.58,1.19,;27.13,1.71,;25.8,.94,;24.47,1.71,;23.13,.94,;21.8,1.7,;21.8,3.24,;20.47,.93,;19.13,1.7,;17.8,.93,;16.46,1.7,;16.46,3.24,;15.13,4.01,;17.79,4.01,;19.13,3.25,;24.46,3.24,;25.79,4.02,;27.13,3.25,;28.46,4.02,;28.46,5.56,;29.79,6.34,;31.12,5.57,;31.6,4.11,;33.14,4.12,;33.61,5.59,;32.36,6.49,)| Show InChI InChI=1S/C23H25Cl2N5O2/c1-29-22(20(25)15-26-29)19-14-18(28-23(31)27-17-6-4-16(24)5-7-17)8-9-21(19)32-13-12-30-10-2-3-11-30/h4-9,14-15H,2-3,10-13H2,1H3,(H2,27,28,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL 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
Arena Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells				Bioorg Med Chem Lett 19: 5486-9 (2009) Article DOI: 10.1016/j.bmcl.2009.07.073 BindingDB Entry DOI: 10.7270/Q20V8CWG
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50192449 (CHEMBL3950540 | US10239870, Example 283) Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1ccc(cc1)C#N |r| Show InChI InChI=1S/C26H26F3N5S/c1-33-23(20-5-3-18(16-30)4-6-20)31-32-24(33)35-14-2-12-34-13-11-25(17-34)15-22(25)19-7-9-21(10-8-19)26(27,28)29/h3-10,22H,2,11-15,17H2,1H3/t22-,25+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.263	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Aptuit s.r.l. Curated by ChEMBL					Assay Description Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counting				J Med Chem 59: 8549-76 (2016) Article DOI: 10.1021/acs.jmedchem.6b00972 BindingDB Entry DOI: 10.7270/Q2SQ9298
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50192333 (CHEMBL3958201 | US10239870, Example 97) Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1C1CCCCC1 |r| Show InChI InChI=1S/C25H33F3N4S/c1-31-22(19-6-3-2-4-7-19)29-30-23(31)33-15-5-13-32-14-12-24(17-32)16-21(24)18-8-10-20(11-9-18)25(26,27)28/h8-11,19,21H,2-7,12-17H2,1H3/t21-,24+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.275	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Aptuit s.r.l. Curated by ChEMBL					Assay Description Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counting				J Med Chem 59: 8549-76 (2016) Article DOI: 10.1021/acs.jmedchem.6b00972 BindingDB Entry DOI: 10.7270/Q2SQ9298
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50301509 (1-(3-(4-bromo-1-methyl-1H-pyrazol-5-yl)-4-(2-(pyrr...) Show SMILES Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCCC1 |(5.77,3.8,;5.74,2.26,;6.97,1.33,;6.46,-.13,;4.92,-.09,;3.98,-1.31,;4.48,1.39,;3.03,1.9,;1.7,1.13,;.36,1.9,;-.97,1.13,;-2.3,1.9,;-2.31,3.44,;-3.64,1.13,;-4.97,1.89,;-6.31,1.12,;-7.64,1.89,;-7.64,3.44,;-8.97,4.21,;-6.31,4.21,;-4.98,3.44,;.36,3.44,;1.68,4.21,;3.03,3.44,;4.36,4.22,;4.35,5.76,;5.68,6.53,;7.02,5.77,;7.5,4.31,;9.04,4.32,;9.51,5.78,;8.26,6.68,)| Show InChI InChI=1S/C23H25BrClN5O2/c1-29-22(20(24)15-26-29)19-14-18(28-23(31)27-17-6-4-16(25)5-7-17)8-9-21(19)32-13-12-30-10-2-3-11-30/h4-9,14-15H,2-3,10-13H2,1H3,(H2,27,28,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.280	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Arena Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells				Bioorg Med Chem Lett 19: 5486-9 (2009) Article DOI: 10.1016/j.bmcl.2009.07.073 BindingDB Entry DOI: 10.7270/Q20V8CWG
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50301503 (1-(3-(4-chloro-1-methyl-1H-pyrazol-5-yl)-4-(2-(pyr...) Show SMILES Cn1ncc(Cl)c1-c1cc(NC(=O)Nc2ccc(F)cc2F)ccc1OCCN1CCCC1 |(4.41,-24.98,;4.38,-26.52,;5.61,-27.45,;5.1,-28.91,;3.56,-28.87,;2.62,-30.1,;3.12,-27.4,;1.67,-26.88,;.34,-27.65,;-1,-26.88,;-2.33,-27.65,;-3.66,-26.88,;-3.67,-25.35,;-5,-27.66,;-6.33,-26.89,;-6.34,-25.34,;-7.67,-24.58,;-9,-25.35,;-10.33,-24.58,;-9,-26.89,;-7.67,-27.66,;-7.67,-29.2,;-1.01,-25.35,;.32,-24.57,;1.66,-25.34,;3,-24.56,;2.99,-23.03,;4.32,-22.25,;5.66,-23.02,;5.83,-24.54,;7.34,-24.85,;8.1,-23.52,;7.07,-22.38,)| Show InChI InChI=1S/C23H24ClF2N5O2/c1-30-22(18(24)14-27-30)17-13-16(5-7-21(17)33-11-10-31-8-2-3-9-31)28-23(32)29-20-6-4-15(25)12-19(20)26/h4-7,12-14H,2-3,8-11H2,1H3,(H2,28,29,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.280	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Arena Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells				Bioorg Med Chem Lett 19: 5486-9 (2009) Article DOI: 10.1016/j.bmcl.2009.07.073 BindingDB Entry DOI: 10.7270/Q20V8CWG
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50118029 (3-Isopropyl-1-methanesulfonyl-4-(4-piperidin-1-yl-...) Show SMILES Cl.[H][C@@]12CCN(C(=O)\C=C\CN3CCCCC3)[C@@]1([H])[C@H](C(C)C)C(=O)N2S(C)(=O)=O |r| Show InChI InChI=1S/C19H31N3O4S/c1-14(2)17-18-15(22(19(17)24)27(3,25)26)9-13-21(18)16(23)8-7-12-20-10-5-4-6-11-20/h7-8,14-15,17-18H,4-6,9-13H2,1-3H3/b8-7+/t15-,17+,18-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	0.310	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
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50301507 (1-(3-(4-chloro-1-methyl-1H-pyrazol-5-yl)-4-(2-morp...) Show SMILES Cn1ncc(Cl)c1-c1cc(NC(=O)Nc2cc(F)cc(F)c2)ccc1OCCN1CCOCC1 |(4.32,-45.59,;4.29,-47.13,;5.52,-48.06,;5.01,-49.52,;3.47,-49.48,;2.54,-50.7,;3.03,-48,;1.58,-47.49,;.25,-48.26,;-1.08,-47.49,;-2.42,-48.26,;-3.75,-47.49,;-3.75,-45.95,;-5.08,-48.26,;-6.42,-47.49,;-7.75,-48.27,;-9.09,-47.5,;-10.42,-48.26,;-9.09,-45.95,;-7.76,-45.18,;-7.76,-43.64,;-6.42,-45.94,;-1.09,-45.95,;.24,-45.18,;1.58,-45.94,;2.91,-45.17,;2.91,-43.63,;4.24,-42.86,;5.57,-43.62,;6.33,-44.95,;7.86,-44.95,;8.63,-43.63,;7.87,-42.3,;6.33,-42.29,)| Show InChI InChI=1S/C23H24ClF2N5O3/c1-30-22(20(24)14-27-30)19-13-17(28-23(32)29-18-11-15(25)10-16(26)12-18)2-3-21(19)34-9-6-31-4-7-33-8-5-31/h2-3,10-14H,4-9H2,1H3,(H2,28,29,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.310	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Arena Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells				Bioorg Med Chem Lett 19: 5486-9 (2009) Article DOI: 10.1016/j.bmcl.2009.07.073 BindingDB Entry DOI: 10.7270/Q20V8CWG
					More data for this Ligand-Target Pair
Neutrophil elastase (Homo sapiens (Human))	BDBM50118029 (3-Isopropyl-1-methanesulfonyl-4-(4-piperidin-1-yl-...) Show SMILES Cl.[H][C@@]12CCN(C(=O)\C=C\CN3CCCCC3)[C@@]1([H])[C@H](C(C)C)C(=O)N2S(C)(=O)=O |r| Show InChI InChI=1S/C19H31N3O4S/c1-14(2)17-18-15(22(19(17)24)27(3,25)26)9-13-21(18)16(23)8-7-12-20-10-5-4-6-11-20/h7-8,14-15,17-18H,4-6,9-13H2,1-3H3/b8-7+/t15-,17+,18-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	0.310	n/a	n/a	n/a	n/a	0.00000207	6.63E+3	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
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50154878 (CHEMBL3774895 | US10273244, Example 114 | US105841...) Show SMILES Cn1c(SCCCN2CC3CCN(C3C2)c2cccc(OC(F)(F)F)c2)nnc1-c1cnccn1 Show InChI InChI=1S/C23H26F3N7OS/c1-31-21(19-13-27-7-8-28-19)29-30-22(31)35-11-3-9-32-14-16-6-10-33(20(16)15-32)17-4-2-5-18(12-17)34-23(24,25)26/h2,4-5,7-8,12-13,16,20H,3,6,9-11,14-15H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.316	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Aptuit s.r.l Curated by ChEMBL					Assay Description Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counter metho...				Bioorg Med Chem 24: 1619-36 (2016) Article DOI: 10.1016/j.bmc.2016.02.031 BindingDB Entry DOI: 10.7270/Q29P33JV
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50192445 (CHEMBL3959240 | US10239870, Example 285) Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1ccc(cc1)S(N)(=O)=O |r| Show InChI InChI=1S/C25H28F3N5O2S2/c1-32-22(18-5-9-20(10-6-18)37(29,34)35)30-31-23(32)36-14-2-12-33-13-11-24(16-33)15-21(24)17-3-7-19(8-4-17)25(26,27)28/h3-10,21H,2,11-16H2,1H3,(H2,29,34,35)/t21-,24+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.316	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Aptuit s.r.l. Curated by ChEMBL					Assay Description Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counting				J Med Chem 59: 8549-76 (2016) Article DOI: 10.1021/acs.jmedchem.6b00972 BindingDB Entry DOI: 10.7270/Q2SQ9298
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50301488 (1-(3-chlorophenyl)-3-(3-(1-methyl-1H-pyrazol-5-yl)...) Show SMILES Cn1nccc1-c1cc(NC(=O)Nc2cccc(Cl)c2)ccc1OCCN1CCCCC1 Show InChI InChI=1S/C24H28ClN5O2/c1-29-22(10-11-26-29)21-17-20(28-24(31)27-19-7-5-6-18(25)16-19)8-9-23(21)32-15-14-30-12-3-2-4-13-30/h5-11,16-17H,2-4,12-15H2,1H3,(H2,27,28,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.330	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Arena Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells				Bioorg Med Chem Lett 19: 5486-9 (2009) Article DOI: 10.1016/j.bmcl.2009.07.073 BindingDB Entry DOI: 10.7270/Q20V8CWG
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50192238 (CHEMBL3926847) Show SMILES Cc1ncoc1-c1nnc(SCCCN2CC[C@@]3(C[C@H]3c3ccc(F)cc3F)C2)n1C |r| Show InChI InChI=1S/C22H25F2N5OS/c1-14-19(30-13-25-14)20-26-27-21(28(20)2)31-9-3-7-29-8-6-22(12-29)11-17(22)16-5-4-15(23)10-18(16)24/h4-5,10,13,17H,3,6-9,11-12H2,1-2H3/t17-,22+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.331	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Aptuit s.r.l. Curated by ChEMBL					Assay Description Antagonist activity at human dopamine D3 receptor expressed in CHO cell membranes after 90 mins in presence of quinelorane by [35S]-GTPgammaS binding...				J Med Chem 59: 8549-76 (2016) Article DOI: 10.1021/acs.jmedchem.6b00972 BindingDB Entry DOI: 10.7270/Q2SQ9298
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50192023 (CHEMBL3950254 | US10239870, Example 184) Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1ccc(nc1)C(N)=O |r| Show InChI InChI=1S/C25H27F3N6OS/c1-33-22(17-5-8-20(21(29)35)30-14-17)31-32-23(33)36-12-2-10-34-11-9-24(15-34)13-19(24)16-3-6-18(7-4-16)25(26,27)28/h3-8,14,19H,2,9-13,15H2,1H3,(H2,29,35)/t19-,24+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.339	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Aptuit s.r.l. Curated by ChEMBL					Assay Description Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counting				J Med Chem 59: 8549-76 (2016) Article DOI: 10.1021/acs.jmedchem.6b00972 BindingDB Entry DOI: 10.7270/Q2SQ9298
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50301496 (1-(3-(1-methyl-1H-pyrazol-5-yl)-4-(2-(piperidin-1-...) Show SMILES Cn1nccc1-c1cc(NC(=O)Nc2ccc(cc2)C(F)(F)F)ccc1OCCN1CCCCC1 Show InChI InChI=1S/C25H28F3N5O2/c1-32-22(11-12-29-32)21-17-20(9-10-23(21)35-16-15-33-13-3-2-4-14-33)31-24(34)30-19-7-5-18(6-8-19)25(26,27)28/h5-12,17H,2-4,13-16H2,1H3,(H2,30,31,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.340	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Arena Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells				Bioorg Med Chem Lett 19: 5486-9 (2009) Article DOI: 10.1016/j.bmcl.2009.07.073 BindingDB Entry DOI: 10.7270/Q20V8CWG
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50192333 (CHEMBL3958201 | US10239870, Example 97) Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1C1CCCCC1 |r| Show InChI InChI=1S/C25H33F3N4S/c1-31-22(19-6-3-2-4-7-19)29-30-23(31)33-15-5-13-32-14-12-24(17-32)16-21(24)18-8-10-20(11-9-18)25(26,27)28/h8-11,19,21H,2-7,12-17H2,1H3/t21-,24+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.355	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Aptuit s.r.l. Curated by ChEMBL					Assay Description Antagonist activity at human dopamine D3 receptor expressed in CHO cell membranes after 90 mins in presence of quinelorane by [35S]-GTPgammaS binding...				J Med Chem 59: 8549-76 (2016) Article DOI: 10.1021/acs.jmedchem.6b00972 BindingDB Entry DOI: 10.7270/Q2SQ9298
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50301504 (1-(3-(4-bromo-1-methyl-1H-pyrazol-5-yl)-4-(2-(pyrr...) Show SMILES Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(F)cc2)ccc1OCCN1CCCC1 |(28.29,-24.64,;28.25,-26.18,;29.48,-27.11,;28.97,-28.57,;27.43,-28.53,;26.5,-29.76,;26.99,-27.06,;25.54,-26.54,;24.21,-27.31,;22.88,-26.54,;21.55,-27.31,;20.21,-26.54,;20.21,-25,;18.88,-27.32,;17.55,-26.55,;16.21,-27.32,;14.87,-26.55,;14.88,-25.01,;13.54,-24.24,;16.21,-24.23,;17.54,-25,;22.87,-25.01,;24.2,-24.23,;25.54,-25,;26.87,-24.22,;26.87,-22.68,;28.2,-21.91,;29.54,-22.68,;29.71,-24.2,;31.22,-24.51,;31.98,-23.18,;30.95,-22.04,)| Show InChI InChI=1S/C23H25BrFN5O2/c1-29-22(20(24)15-26-29)19-14-18(28-23(31)27-17-6-4-16(25)5-7-17)8-9-21(19)32-13-12-30-10-2-3-11-30/h4-9,14-15H,2-3,10-13H2,1H3,(H2,27,28,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.360	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Arena Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells				Bioorg Med Chem Lett 19: 5486-9 (2009) Article DOI: 10.1016/j.bmcl.2009.07.073 BindingDB Entry DOI: 10.7270/Q20V8CWG
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50192319 (CHEMBL3920167 | US10239870, Example 279) Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1cccc(c1)-c1ncco1 |r| Show InChI InChI=1S/C28H28F3N5OS/c1-35-24(20-4-2-5-21(16-20)25-32-11-14-37-25)33-34-26(35)38-15-3-12-36-13-10-27(18-36)17-23(27)19-6-8-22(9-7-19)28(29,30)31/h2,4-9,11,14,16,23H,3,10,12-13,15,17-18H2,1H3/t23-,27+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.363	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Aptuit s.r.l. Curated by ChEMBL					Assay Description Antagonist activity at human dopamine D3 receptor expressed in CHO cell membranes after 90 mins in presence of quinelorane by [35S]-GTPgammaS binding...				J Med Chem 59: 8549-76 (2016) Article DOI: 10.1021/acs.jmedchem.6b00972 BindingDB Entry DOI: 10.7270/Q2SQ9298
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50192317 (CHEMBL3899125 | US10239870, Example 281) Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1ccc(cc1)C(N)=O |r| Show InChI InChI=1S/C26H28F3N5OS/c1-33-23(19-5-3-18(4-6-19)22(30)35)31-32-24(33)36-14-2-12-34-13-11-25(16-34)15-21(25)17-7-9-20(10-8-17)26(27,28)29/h3-10,21H,2,11-16H2,1H3,(H2,30,35)/t21-,25+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.389	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Aptuit s.r.l. Curated by ChEMBL					Assay Description Antagonist activity at human dopamine D3 receptor expressed in CHO cell membranes after 90 mins in presence of quinelorane by [35S]-GTPgammaS binding...				J Med Chem 59: 8549-76 (2016) Article DOI: 10.1021/acs.jmedchem.6b00972 BindingDB Entry DOI: 10.7270/Q2SQ9298
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50154852 (CHEMBL3775737 | US10273244, Example 41 | US1058413...) Show SMILES Cn1c(SCCCN2CC3CCN(C3C2)c2ccc(F)cc2)nnc1C1CCOCC1 Show InChI InChI=1S/C23H32FN5OS/c1-27-22(17-8-12-30-13-9-17)25-26-23(27)31-14-2-10-28-15-18-7-11-29(21(18)16-28)20-5-3-19(24)4-6-20/h3-6,17-18,21H,2,7-16H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.398	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Aptuit s.r.l Curated by ChEMBL					Assay Description Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counter metho...				Bioorg Med Chem 24: 1619-36 (2016) Article DOI: 10.1016/j.bmc.2016.02.031 BindingDB Entry DOI: 10.7270/Q29P33JV
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50154852 (CHEMBL3775737 | US10273244, Example 41 | US1058413...) Show SMILES Cn1c(SCCCN2CC3CCN(C3C2)c2ccc(F)cc2)nnc1C1CCOCC1 Show InChI InChI=1S/C23H32FN5OS/c1-27-22(17-8-12-30-13-9-17)25-26-23(27)31-14-2-10-28-15-18-7-11-29(21(18)16-28)20-5-3-19(24)4-6-20/h3-6,17-18,21H,2,7-16H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.398	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Aptuit s.r.l Curated by ChEMBL					Assay Description Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counter metho...				Bioorg Med Chem 24: 1619-36 (2016) Article DOI: 10.1016/j.bmc.2016.02.031 BindingDB Entry DOI: 10.7270/Q29P33JV
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50154894 (CHEMBL3775338 | US10273244, Example 28 | US1058413...) Show SMILES Cc1ncoc1-c1nnc(SCCCN2CC3CCN(C3C2)c2cc(Cl)cc(Cl)c2)n1C Show InChI InChI=1S/C22H26Cl2N6OS/c1-14-20(31-13-25-14)21-26-27-22(28(21)2)32-7-3-5-29-11-15-4-6-30(19(15)12-29)18-9-16(23)8-17(24)10-18/h8-10,13,15,19H,3-7,11-12H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.398	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Aptuit s.r.l Curated by ChEMBL					Assay Description Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counter metho...				Bioorg Med Chem 24: 1619-36 (2016) Article DOI: 10.1016/j.bmc.2016.02.031 BindingDB Entry DOI: 10.7270/Q29P33JV
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50154852 (CHEMBL3775737 | US10273244, Example 41 | US1058413...) Show SMILES Cn1c(SCCCN2CC3CCN(C3C2)c2ccc(F)cc2)nnc1C1CCOCC1 Show InChI InChI=1S/C23H32FN5OS/c1-27-22(17-8-12-30-13-9-17)25-26-23(27)31-14-2-10-28-15-18-7-11-29(21(18)16-28)20-5-3-19(24)4-6-20/h3-6,17-18,21H,2,7-16H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.398	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Aptuit s.r.l Curated by ChEMBL					Assay Description Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counter metho...				Bioorg Med Chem 24: 1619-36 (2016) Article DOI: 10.1016/j.bmc.2016.02.031 BindingDB Entry DOI: 10.7270/Q29P33JV
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50301514 (1-(4-chlorophenyl)-3-(3-(1-methyl-1H-pyrazol-5-yl)...) Show SMILES Cn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCCCC1 Show InChI InChI=1S/C24H28ClN5O2/c1-29-22(11-12-26-29)21-17-20(28-24(31)27-19-7-5-18(25)6-8-19)9-10-23(21)32-16-15-30-13-3-2-4-14-30/h5-12,17H,2-4,13-16H2,1H3,(H2,27,28,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.410	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Arena Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells				Bioorg Med Chem Lett 19: 5486-9 (2009) Article DOI: 10.1016/j.bmcl.2009.07.073 BindingDB Entry DOI: 10.7270/Q20V8CWG
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50192308 (CHEMBL3983121) Show SMILES Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3cc(Cl)cc(Cl)c3)C2)n1C |r| Show InChI InChI=1S/C22H25Cl2N5OS/c1-14-19(30-13-25-14)20-26-27-21(28(20)2)31-7-3-5-29-6-4-22(12-29)11-18(22)15-8-16(23)10-17(24)9-15/h8-10,13,18H,3-7,11-12H2,1-2H3/t18-,22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.417	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Aptuit s.r.l. Curated by ChEMBL					Assay Description Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counting				J Med Chem 59: 8549-76 (2016) Article DOI: 10.1021/acs.jmedchem.6b00972 BindingDB Entry DOI: 10.7270/Q2SQ9298
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50192100 (CHEMBL3955505 | US10239870, Example 29) Show SMILES Cc1ncoc1-c1nnc(SCCCN2CC[C@@]3(C[C@H]3c3ccc(cc3F)C(F)(F)F)C2)n1C |r| Show InChI InChI=1S/C23H25F4N5OS/c1-14-19(33-13-28-14)20-29-30-21(31(20)2)34-9-3-7-32-8-6-22(12-32)11-17(22)16-5-4-15(10-18(16)24)23(25,26)27/h4-5,10,13,17H,3,6-9,11-12H2,1-2H3/t17-,22+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.417	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Aptuit s.r.l. Curated by ChEMBL					Assay Description Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counting				J Med Chem 59: 8549-76 (2016) Article DOI: 10.1021/acs.jmedchem.6b00972 BindingDB Entry DOI: 10.7270/Q2SQ9298
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50301480 (1-(4-chlorophenyl)-3-(4-(2-(4-hydroxypiperidin-1-y...) Show SMILES Cn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCC(O)CC1 Show InChI InChI=1S/C24H28ClN5O3/c1-29-22(8-11-26-29)21-16-19(28-24(32)27-18-4-2-17(25)3-5-18)6-7-23(21)33-15-14-30-12-9-20(31)10-13-30/h2-8,11,16,20,31H,9-10,12-15H2,1H3,(H2,27,28,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.420	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Arena Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells				Bioorg Med Chem Lett 19: 5486-9 (2009) Article DOI: 10.1016/j.bmcl.2009.07.073 BindingDB Entry DOI: 10.7270/Q20V8CWG
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50301513 (1-(3-(4-chloro-1-methyl-1H-pyrazol-5-yl)-4-(2-(pip...) Show SMILES Cn1ncc(Cl)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCCCC1 |(4.23,-16.28,;4.2,-17.82,;5.43,-18.75,;4.92,-20.21,;3.38,-20.17,;2.44,-21.39,;2.94,-18.69,;1.49,-18.18,;.16,-18.95,;-1.18,-18.18,;-2.51,-18.95,;-3.84,-18.18,;-3.85,-16.64,;-5.18,-18.95,;-6.51,-18.19,;-7.85,-18.96,;-9.18,-18.19,;-9.18,-16.64,;-10.51,-15.87,;-7.85,-15.87,;-6.52,-16.64,;-1.18,-16.64,;.14,-15.87,;1.49,-16.64,;2.82,-15.86,;2.81,-14.32,;4.14,-13.55,;5.48,-14.31,;5.48,-15.85,;6.81,-16.62,;8.14,-15.85,;8.14,-14.31,;6.8,-13.53,)| Show InChI InChI=1S/C24H27Cl2N5O2/c1-30-23(21(26)16-27-30)20-15-19(29-24(32)28-18-7-5-17(25)6-8-18)9-10-22(20)33-14-13-31-11-3-2-4-12-31/h5-10,15-16H,2-4,11-14H2,1H3,(H2,28,29,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.430	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Arena Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells				Bioorg Med Chem Lett 19: 5486-9 (2009) Article DOI: 10.1016/j.bmcl.2009.07.073 BindingDB Entry DOI: 10.7270/Q20V8CWG
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50301518 (1-(4-chlorophenyl)-3-(4-(2-(diethylamino)ethoxy)-3...) Show SMILES CCN(CC)CCOc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1-c1ccnn1C Show InChI InChI=1S/C23H28ClN5O2/c1-4-29(5-2)14-15-31-22-11-10-19(16-20(22)21-12-13-25-28(21)3)27-23(30)26-18-8-6-17(24)7-9-18/h6-13,16H,4-5,14-15H2,1-3H3,(H2,26,27,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.430	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Arena Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Displacement of [125I]DOI from 5HT2A receptor expressed in HEK cells				Bioorg Med Chem Lett 19: 5486-9 (2009) Article DOI: 10.1016/j.bmcl.2009.07.073 BindingDB Entry DOI: 10.7270/Q20V8CWG
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50192030 (CHEMBL3970323 | US10239870, Example 289) Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1cccc(c1)C(N)=O |r| Show InChI InChI=1S/C26H28F3N5OS/c1-33-23(19-5-2-4-18(14-19)22(30)35)31-32-24(33)36-13-3-11-34-12-10-25(16-34)15-21(25)17-6-8-20(9-7-17)26(27,28)29/h2,4-9,14,21H,3,10-13,15-16H2,1H3,(H2,30,35)/t21-,25+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.468	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Aptuit s.r.l. Curated by ChEMBL					Assay Description Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-K1 cell membranes after 90 mins by liquid scintillation counting				J Med Chem 59: 8549-76 (2016) Article DOI: 10.1021/acs.jmedchem.6b00972 BindingDB Entry DOI: 10.7270/Q2SQ9298
					More data for this Ligand-Target Pair

Displayed 1 to 50 (of 3857 total )  |  Next  |  Last  >>

Jump to: