Compile Data Set for Download or QSAR

Found 492 hits with Last Name = 'kraus' and Initial = 'k'   

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
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50343301 (2-((4-(4-Fluorophenyl)piperidin-1-yl)methyl)-1-met...) Show SMILES Cn1c(CN2CCC(CC2)c2ccc(F)cc2)nc2ccccc12 Show InChI InChI=1S/C20H22FN3/c1-23-19-5-3-2-4-18(19)22-20(23)14-24-12-10-16(11-13-24)15-6-8-17(21)9-7-15/h2-9,16H,10-14H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	24	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]spiperone from dopamine D2 receptor in rat corpus striatum by beta plate scintillation counting				J Med Chem 54: 1724-39 (2011) Article DOI: 10.1021/jm101414h BindingDB Entry DOI: 10.7270/Q2222V3C
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50343305 (2-((4-(4-Chloro-2-fluorophenyl)piperidin-1-yl)meth...) Show SMILES Cn1c(CN2CCC(CC2)c2ccc(Cl)cc2F)nc2ccccc12 Show InChI InChI=1S/C20H21ClFN3/c1-24-19-5-3-2-4-18(19)23-20(24)13-25-10-8-14(9-11-25)16-7-6-15(21)12-17(16)22/h2-7,12,14H,8-11,13H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	91	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]spiperone from dopamine D2 receptor in rat corpus striatum by beta plate scintillation counting				J Med Chem 54: 1724-39 (2011) Article DOI: 10.1021/jm101414h BindingDB Entry DOI: 10.7270/Q2222V3C
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50343299 (2-((4-(2-Fluorophenyl)piperidin-1-yl)methyl)-1-met...) Show SMILES Cn1c(CN2CCC(CC2)c2ccccc2F)nc2ccccc12 Show InChI InChI=1S/C20H22FN3/c1-23-19-9-5-4-8-18(19)22-20(23)14-24-12-10-15(11-13-24)16-6-2-3-7-17(16)21/h2-9,15H,10-14H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	93	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]spiperone from dopamine D2 receptor in rat corpus striatum by beta plate scintillation counting				J Med Chem 54: 1724-39 (2011) Article DOI: 10.1021/jm101414h BindingDB Entry DOI: 10.7270/Q2222V3C
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50277957 ((R)-3-((2',4'-difluorobiphenyl-4-yl)methyl)-5-meth...) Show SMILES C[C@@H]1CN(Cc2ccc(cc2)-c2ccc(F)cc2F)C(=O)O1 |r| Show InChI InChI=1S/C17H15F2NO2/c1-11-9-20(17(21)22-11)10-12-2-4-13(5-3-12)15-7-6-14(18)8-16(15)19/h2-8,11H,9-10H2,1H3/t11-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	323	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Binding affinity to human 5HT2A receptor				Bioorg Med Chem Lett 19: 2524-9 (2009) Article DOI: 10.1016/j.bmcl.2009.03.032 BindingDB Entry DOI: 10.7270/Q2F18ZK7
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50343317 (1-methyl-2-(((1R,5S)-3-(4-(trifluoromethyl)phenyl)...) Show SMILES Cn1c(CN2[C@H]3CC[C@@H]2CC(C3)c2ccc(cc2)C(F)(F)F)nc2ncccc12 |r,THB:12:10:4:7.6| Show InChI InChI=1S/C22H23F3N4/c1-28-19-3-2-10-26-21(19)27-20(28)13-29-17-8-9-18(29)12-15(11-17)14-4-6-16(7-5-14)22(23,24)25/h2-7,10,15,17-18H,8-9,11-13H2,1H3/t15?,17-,18+	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	355	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]spiperone from dopamine D2 receptor in rat corpus striatum by beta plate scintillation counting				J Med Chem 54: 1724-39 (2011) Article DOI: 10.1021/jm101414h BindingDB Entry DOI: 10.7270/Q2222V3C
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50343308 (1-Methyl-2-((4-(4-(trifluoromethyl)phenyl)piperidi...) Show SMILES Cn1c(CN2CCC(CC2)c2ccc(cc2)C(F)(F)F)nc2ncccc12 Show InChI InChI=1S/C20H21F3N4/c1-26-17-3-2-10-24-19(17)25-18(26)13-27-11-8-15(9-12-27)14-4-6-16(7-5-14)20(21,22)23/h2-7,10,15H,8-9,11-13H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	404	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]spiperone from dopamine D2 receptor in rat corpus striatum by beta plate scintillation counting				J Med Chem 54: 1724-39 (2011) Article DOI: 10.1021/jm101414h BindingDB Entry DOI: 10.7270/Q2222V3C
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50343295 (2-((4-(2-Methoxy-phenyl)piperidin-1-yl)methyl)-1-m...) Show SMILES COc1ccccc1C1CCN(Cc2nc3ccccc3n2C)CC1 Show InChI InChI=1S/C21H25N3O/c1-23-19-9-5-4-8-18(19)22-21(23)15-24-13-11-16(12-14-24)17-7-3-6-10-20(17)25-2/h3-10,16H,11-15H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	426	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]spiperone from dopamine D2 receptor in rat corpus striatum by beta plate scintillation counting				J Med Chem 54: 1724-39 (2011) Article DOI: 10.1021/jm101414h BindingDB Entry DOI: 10.7270/Q2222V3C
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50343306 (1-methyl-2-((4-(4-(trifluoromethyl)phenyl)piperidi...) Show SMILES Cn1c(CN2CCC(CC2)c2ccc(cc2)C(F)(F)F)nc2ccccc12 Show InChI InChI=1S/C21H22F3N3/c1-26-19-5-3-2-4-18(19)25-20(26)14-27-12-10-16(11-13-27)15-6-8-17(9-7-15)21(22,23)24/h2-9,16H,10-14H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	561	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]spiperone from dopamine D2 receptor in rat corpus striatum by beta plate scintillation counting				J Med Chem 54: 1724-39 (2011) Article DOI: 10.1021/jm101414h BindingDB Entry DOI: 10.7270/Q2222V3C
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50343316 (CHEMBL1774224 | cis-1-methyl-2-(((2R,4R)-2-methyl-...) Show SMILES C[C@@H]1C[C@@H](CCN1Cc1nc2ncccc2n1C)c1ccc(cc1)C(F)(F)F |r| Show InChI InChI=1S/C21H23F3N4/c1-14-12-16(15-5-7-17(8-6-15)21(22,23)24)9-11-28(14)13-19-26-20-18(27(19)2)4-3-10-25-20/h3-8,10,14,16H,9,11-13H2,1-2H3/t14-,16-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	589	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]spiperone from dopamine D2 receptor in rat corpus striatum by beta plate scintillation counting				J Med Chem 54: 1724-39 (2011) Article DOI: 10.1021/jm101414h BindingDB Entry DOI: 10.7270/Q2222V3C
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50343309 (1-Methyl-2-((4-(4-(trifluoromethyl)phenyl)piperidi...) Show SMILES Cn1c(CN2CCC(CC2)c2ccc(cc2)C(F)(F)F)nc2cnccc12 Show InChI InChI=1S/C20H21F3N4/c1-26-18-6-9-24-12-17(18)25-19(26)13-27-10-7-15(8-11-27)14-2-4-16(5-3-14)20(21,22)23/h2-6,9,12,15H,7-8,10-11,13H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	671	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]spiperone from dopamine D2 receptor in rat corpus striatum by beta plate scintillation counting				J Med Chem 54: 1724-39 (2011) Article DOI: 10.1021/jm101414h BindingDB Entry DOI: 10.7270/Q2222V3C
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50343314 (2-((4-(2-Fluoro-4-(trifluoromethoxy)phenyl)piperid...) Show SMILES Cn1c(CN2CCC(CC2)c2ccc(OC(F)(F)F)cc2F)nc2ncccc12 Show InChI InChI=1S/C20H20F4N4O/c1-27-17-3-2-8-25-19(17)26-18(27)12-28-9-6-13(7-10-28)15-5-4-14(11-16(15)21)29-20(22,23)24/h2-5,8,11,13H,6-7,9-10,12H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.18E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]spiperone from dopamine D2 receptor in rat corpus striatum by beta plate scintillation counting				J Med Chem 54: 1724-39 (2011) Article DOI: 10.1021/jm101414h BindingDB Entry DOI: 10.7270/Q2222V3C
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50343321 (CHEMBL1774229 | cis-2-(((3R,4R)-4-(4-chloro-2-fluo...) Show SMILES C[C@H]1CN(Cc2nc3ncccc3n2C)CC[C@H]1c1ccc(Cl)cc1F |r| Show InChI InChI=1S/C20H22ClFN4/c1-13-11-26(9-7-15(13)16-6-5-14(21)10-17(16)22)12-19-24-20-18(25(19)2)4-3-8-23-20/h3-6,8,10,13,15H,7,9,11-12H2,1-2H3/t13-,15+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.62E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]spiperone from dopamine D2 receptor in rat corpus striatum by beta plate scintillation counting				J Med Chem 54: 1724-39 (2011) Article DOI: 10.1021/jm101414h BindingDB Entry DOI: 10.7270/Q2222V3C
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50343313 (2-((4-(2-Fluoro-4-(trifluoromethyl)phenyl)piperidi...) Show SMILES Cn1c(CN2CCC(CC2)c2ccc(cc2F)C(F)(F)F)nc2ncccc12 Show InChI InChI=1S/C20H20F4N4/c1-27-17-3-2-8-25-19(17)26-18(27)12-28-9-6-13(7-10-28)15-5-4-14(11-16(15)21)20(22,23)24/h2-5,8,11,13H,6-7,9-10,12H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.78E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]spiperone from dopamine D2 receptor in rat corpus striatum by beta plate scintillation counting				J Med Chem 54: 1724-39 (2011) Article DOI: 10.1021/jm101414h BindingDB Entry DOI: 10.7270/Q2222V3C
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50277955 ((R)-3-((3'-chloro-4'-fluorobiphenyl-4-yl)methyl)-5...) Show SMILES C[C@@H]1CN(Cc2ccc(cc2)-c2ccc(F)c(Cl)c2)C(=O)O1 |r| Show InChI InChI=1S/C17H15ClFNO2/c1-11-9-20(17(21)22-11)10-12-2-4-13(5-3-12)14-6-7-16(19)15(18)8-14/h2-8,11H,9-10H2,1H3/t11-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Binding affinity to human 5HT2A receptor				Bioorg Med Chem Lett 19: 2524-9 (2009) Article DOI: 10.1016/j.bmcl.2009.03.032 BindingDB Entry DOI: 10.7270/Q2F18ZK7
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50343312 (2-((4-(2-Methoxy-4-(trifluoromethyl)phenyl)piperid...) Show SMILES COc1cc(ccc1C1CCN(Cc2nc3ncccc3n2C)CC1)C(F)(F)F Show InChI InChI=1S/C21H23F3N4O/c1-27-17-4-3-9-25-20(17)26-19(27)13-28-10-7-14(8-11-28)16-6-5-15(21(22,23)24)12-18(16)29-2/h3-6,9,12,14H,7-8,10-11,13H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.43E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]spiperone from dopamine D2 receptor in rat corpus striatum by beta plate scintillation counting				J Med Chem 54: 1724-39 (2011) Article DOI: 10.1021/jm101414h BindingDB Entry DOI: 10.7270/Q2222V3C
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50343319 (CHEMBL1774227 | cis-1-methyl-2-(((3R,4R)-3-methyl-...) Show SMILES C[C@H]1CN(Cc2nc3ncccc3n2C)CC[C@H]1c1ccc(cc1)C(F)(F)F |r| Show InChI InChI=1S/C21H23F3N4/c1-14-12-28(13-19-26-20-18(27(19)2)4-3-10-25-20)11-9-17(14)15-5-7-16(8-6-15)21(22,23)24/h3-8,10,14,17H,9,11-13H2,1-2H3/t14-,17+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>2.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]spiperone from dopamine D2 receptor in rat corpus striatum by beta plate scintillation counting				J Med Chem 54: 1724-39 (2011) Article DOI: 10.1021/jm101414h BindingDB Entry DOI: 10.7270/Q2222V3C
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50343319 (CHEMBL1774227 | cis-1-methyl-2-(((3R,4R)-3-methyl-...) Show SMILES C[C@H]1CN(Cc2nc3ncccc3n2C)CC[C@H]1c1ccc(cc1)C(F)(F)F |r| Show InChI InChI=1S/C21H23F3N4/c1-14-12-28(13-19-26-20-18(27(19)2)4-3-10-25-20)11-9-17(14)15-5-7-16(8-6-15)21(22,23)24/h3-8,10,14,17H,9,11-13H2,1-2H3/t14-,17+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>2.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]spiperone from dopamine D2 receptor in rat corpus striatum by beta plate scintillation counting				J Med Chem 54: 1724-39 (2011) Article DOI: 10.1021/jm101414h BindingDB Entry DOI: 10.7270/Q2222V3C
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50343320 (CHEMBL1774228 | cis-1-methyl-2-(((3S,4S)-3-methyl-...) Show SMILES C[C@@H]1CN(Cc2nc3ncccc3n2C)CC[C@@H]1c1ccc(cc1)C(F)(F)F |r| Show InChI InChI=1S/C21H23F3N4/c1-14-12-28(13-19-26-20-18(27(19)2)4-3-10-25-20)11-9-17(14)15-5-7-16(8-6-15)21(22,23)24/h3-8,10,14,17H,9,11-13H2,1-2H3/t14-,17+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>2.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]spiperone from dopamine D2 receptor in rat corpus striatum by beta plate scintillation counting				J Med Chem 54: 1724-39 (2011) Article DOI: 10.1021/jm101414h BindingDB Entry DOI: 10.7270/Q2222V3C
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50343318 ((S)-2-((3,3-dimethyl-4-(4-(trifluoromethyl)phenyl)...) Show SMILES Cn1c(CN2CC[C@@H](c3ccc(cc3)C(F)(F)F)C(C)(C)C2)nc2ncccc12 |r| Show InChI InChI=1S/C22H25F3N4/c1-21(2)14-29(13-19-27-20-18(28(19)3)5-4-11-26-20)12-10-17(21)15-6-8-16(9-7-15)22(23,24)25/h4-9,11,17H,10,12-14H2,1-3H3/t17-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>2.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]spiperone from dopamine D2 receptor in rat corpus striatum by beta plate scintillation counting				J Med Chem 54: 1724-39 (2011) Article DOI: 10.1021/jm101414h BindingDB Entry DOI: 10.7270/Q2222V3C
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50277956 ((R)-3-((2'-fluoro-4'-(trifluoromethoxy)biphenyl-4-...) Show SMILES C[C@@H]1CN(Cc2ccc(cc2)-c2ccc(OC(F)(F)F)cc2F)C(=O)O1 |r| Show InChI InChI=1S/C18H15F4NO3/c1-11-9-23(17(24)25-11)10-12-2-4-13(5-3-12)15-7-6-14(8-16(15)19)26-18(20,21)22/h2-8,11H,9-10H2,1H3/t11-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>3.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Binding affinity to human 5HT2A receptor				Bioorg Med Chem Lett 19: 2524-9 (2009) Article DOI: 10.1016/j.bmcl.2009.03.032 BindingDB Entry DOI: 10.7270/Q2F18ZK7
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50278007 ((R)-3-((6-(2-fluoro-4-(trifluoromethoxy)phenyl)pyr...) Show SMILES C[C@@H]1CN(Cc2ccc(nc2)-c2ccc(OC(F)(F)F)cc2F)C(=O)O1 |r| Show InChI InChI=1S/C17H14F4N2O3/c1-10-8-23(16(24)25-10)9-11-2-5-15(22-7-11)13-4-3-12(6-14(13)18)26-17(19,20)21/h2-7,10H,8-9H2,1H3/t10-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	>3.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Binding affinity to human 5HT2A receptor				Bioorg Med Chem Lett 19: 2524-9 (2009) Article DOI: 10.1016/j.bmcl.2009.03.032 BindingDB Entry DOI: 10.7270/Q2F18ZK7
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50278009 ((R)-3-((6-(3,4-difluorophenyl)pyridin-3-yl)methyl)...) Show SMILES C[C@@H]1CN(Cc2ccc(nc2)-c2ccc(F)c(F)c2)C(=O)O1 |r| Show InChI InChI=1S/C16H14F2N2O2/c1-10-8-20(16(21)22-10)9-11-2-5-15(19-7-11)12-3-4-13(17)14(18)6-12/h2-7,10H,8-9H2,1H3/t10-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>3.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Binding affinity to human 5HT2A receptor				Bioorg Med Chem Lett 19: 2524-9 (2009) Article DOI: 10.1016/j.bmcl.2009.03.032 BindingDB Entry DOI: 10.7270/Q2F18ZK7
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50277846 ((5R)-3-(4-(1-cyclohexylethoxy)benzyl)-5-methyloxaz...) Show SMILES CC(Oc1ccc(CN2C[C@@H](C)OC2=O)cc1)C1CCCCC1 |r| Show InChI InChI=1S/C19H27NO3/c1-14-12-20(19(21)22-14)13-16-8-10-18(11-9-16)23-15(2)17-6-4-3-5-7-17/h8-11,14-15,17H,3-7,12-13H2,1-2H3/t14-,15?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>3.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research and Development Curated by ChEMBL					Assay Description Binding affinity to human 5HT2A receptor				Bioorg Med Chem Lett 19: 2524-9 (2009) Article DOI: 10.1016/j.bmcl.2009.03.032 BindingDB Entry DOI: 10.7270/Q2F18ZK7
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50343327 (CHEMBL1774235 | cis-2-(((3R,4R)-4-(2-fluoro-4-(tri...) Show SMILES C[C@H]1CN(Cc2nc3ncccc3n2C)CC[C@H]1c1ccc(OC(F)(F)F)cc1F |r| Show InChI InChI=1S/C21H22F4N4O/c1-13-11-29(12-19-27-20-18(28(19)2)4-3-8-26-20)9-7-15(13)16-6-5-14(10-17(16)22)30-21(23,24)25/h3-6,8,10,13,15H,7,9,11-12H2,1-2H3/t13-,15+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>4.68E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]spiperone from dopamine D2 receptor in rat corpus striatum by beta plate scintillation counting				J Med Chem 54: 1724-39 (2011) Article DOI: 10.1021/jm101414h BindingDB Entry DOI: 10.7270/Q2222V3C
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50343323 (CHEMBL1774231 | cis-2-(((3R,4R)-4-(2-methoxy-4-(tr...) Show SMILES COc1cc(ccc1[C@@H]1CCN(Cc2nc3ncccc3n2C)C[C@@H]1C)C(F)(F)F |r| Show InChI InChI=1S/C22H25F3N4O/c1-14-12-29(13-20-27-21-18(28(20)2)5-4-9-26-21)10-8-16(14)17-7-6-15(22(23,24)25)11-19(17)30-3/h4-7,9,11,14,16H,8,10,12-13H2,1-3H3/t14-,16+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>5.26E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]spiperone from dopamine D2 receptor in rat corpus striatum by beta plate scintillation counting				J Med Chem 54: 1724-39 (2011) Article DOI: 10.1021/jm101414h BindingDB Entry DOI: 10.7270/Q2222V3C
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50343325 (CHEMBL1774233 | cis-2-(((3R,4R)-4-(2-fluoro-4-(tri...) Show SMILES C[C@H]1CN(Cc2nc3ncccc3n2C)CC[C@H]1c1ccc(cc1F)C(F)(F)F |r| Show InChI InChI=1S/C21H22F4N4/c1-13-11-29(12-19-27-20-18(28(19)2)4-3-8-26-20)9-7-15(13)16-6-5-14(10-17(16)22)21(23,24)25/h3-6,8,10,13,15H,7,9,11-12H2,1-2H3/t13-,15+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>5.26E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [3H]spiperone from dopamine D2 receptor in rat corpus striatum by beta plate scintillation counting				J Med Chem 54: 1724-39 (2011) Article DOI: 10.1021/jm101414h BindingDB Entry DOI: 10.7270/Q2222V3C
					More data for this Ligand-Target Pair
D-alanyl-D-alanine dipeptidase (Enterococcus faecium)	BDBM50335519 ((S)-3,6-Diamino-hexanoic acid {(3S,9S,12S,15S)-3-(...) Show SMILES CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C(O)=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)(N)[C@H](O)[C@H](C)O1)c(Cl)c2 |r| Show InChI InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid UniChem Patents Similars	DrugBank Article PubMed	6.20E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Theravance, Inc. Curated by ChEMBL					Assay Description Inhibition of D,D-dipeptidase activity Van X in Enterococcus faecium ATCC 51559 using D-alanyl-(R)-phenylthioglycine substrate				Antimicrob Agents Chemother 54: 2814-8 (2010) Article DOI: 10.1128/AAC.01737-09 BindingDB Entry DOI: 10.7270/Q2TB1751
					More data for this Ligand-Target Pair
Substance-P receptor (Rattus norvegicus (rat))	BDBM50108639 (CHEMBL3596448) Show SMILES COc1ccc(cc1CO[C@H]1CCCN[C@H]1c1ccccc1)-n1nnnc1C(F)(F)F |r| Show InChI InChI=1S/C21H22F3N5O2/c1-30-17-10-9-16(29-20(21(22,23)24)26-27-28-29)12-15(17)13-31-18-8-5-11-25-19(18)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,18-19,25H,5,8,11,13H2,1H3/t18-,19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0300	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...				Bioorg Med Chem Lett 25: 3039-43 (2015) Article DOI: 10.1016/j.bmcl.2015.04.098 BindingDB Entry DOI: 10.7270/Q24M9690
					More data for this Ligand-Target Pair
Substance-P receptor (Rattus norvegicus (rat))	BDBM50108638 (CHEMBL3596447) Show SMILES COc1ccc(cc1CO[C@H]1CCCN[C@H]1c1ccccc1)-n1nnnc1C |r| Show InChI InChI=1S/C21H25N5O2/c1-15-23-24-25-26(15)18-10-11-19(27-2)17(13-18)14-28-20-9-6-12-22-21(20)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,20-22H,6,9,12,14H2,1-2H3/t20-,21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0500	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...				Bioorg Med Chem Lett 25: 3039-43 (2015) Article DOI: 10.1016/j.bmcl.2015.04.098 BindingDB Entry DOI: 10.7270/Q24M9690
					More data for this Ligand-Target Pair
Substance-P receptor (Rattus norvegicus (rat))	BDBM50108631 (CHEMBL3596446) Show SMILES COc1ccc(cc1CO[C@H]1CCCN[C@H]1c1ccccc1)-n1cnnn1 |r| Show InChI InChI=1S/C20H23N5O2/c1-26-18-10-9-17(25-14-22-23-24-25)12-16(18)13-27-19-8-5-11-21-20(19)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,14,19-21H,5,8,11,13H2,1H3/t19-,20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0500	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...				Bioorg Med Chem Lett 25: 3039-43 (2015) Article DOI: 10.1016/j.bmcl.2015.04.098 BindingDB Entry DOI: 10.7270/Q24M9690
					More data for this Ligand-Target Pair
Substance-P receptor (Rattus norvegicus (rat))	BDBM50220136 (3-[2-{1-[3,5-di(trifluoromethyl)phenyl]ethoxy}-3-(...) Show SMILES C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.0900	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...				Bioorg Med Chem Lett 25: 3039-43 (2015) Article DOI: 10.1016/j.bmcl.2015.04.098 BindingDB Entry DOI: 10.7270/Q24M9690
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50106365 (CHEMBL3596492) Show SMILES CN1CCC(COCc2cc(cc(c2)C(F)(F)F)-c2ccc(cc2)C#N)(CC1)c1ccccc1 Show InChI InChI=1S/C28H27F3N2O/c1-33-13-11-27(12-14-33,25-5-3-2-4-6-25)20-34-19-22-15-24(17-26(16-22)28(29,30)31)23-9-7-21(18-32)8-10-23/h2-10,15-17H,11-14,19-20H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Binding affinity to human NK1 receptor				Bioorg Med Chem Lett 25: 3039-43 (2015) Article DOI: 10.1016/j.bmcl.2015.04.098 BindingDB Entry DOI: 10.7270/Q24M9690
					More data for this Ligand-Target Pair
Substance-P receptor (Rattus norvegicus (rat))	BDBM50106366 (CHEMBL3596493) Show SMILES CCN1CCC(COCc2cc(cc(c2)C(F)(F)F)-c2ccc(cc2)C#N)(CC1)c1ccccc1 Show InChI InChI=1S/C29H29F3N2O/c1-2-34-14-12-28(13-15-34,26-6-4-3-5-7-26)21-35-20-23-16-25(18-27(17-23)29(30,31)32)24-10-8-22(19-33)9-11-24/h3-11,16-18H,2,12-15,20-21H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.25	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...				Bioorg Med Chem Lett 25: 3039-43 (2015) Article DOI: 10.1016/j.bmcl.2015.04.098 BindingDB Entry DOI: 10.7270/Q24M9690
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50104526 (3-[2-((S)-3-Methyl-1-{2-[4-(3-o-tolyl-ureido)-phen...) Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)c1ncc(CCC(O)=O)s1 Show InChI InChI=1S/C27H32N4O4S/c1-17(2)14-23(26-28-16-21(36-26)12-13-25(33)34)30-24(32)15-19-8-10-20(11-9-19)29-27(35)31-22-7-5-4-6-18(22)3/h4-11,16-17,23H,12-15H2,1-3H3,(H,30,32)(H,33,34)(H2,29,31,35)/t23-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.25	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of human recombinant sVCAM-1 binding to alpha4-beta1 integrin (VLA-4) in ELISA				Bioorg Med Chem Lett 11: 2593-6 (2001) BindingDB Entry DOI: 10.7270/Q2H41SQZ
					More data for this Ligand-Target Pair
Substance-P receptor (Rattus norvegicus (rat))	BDBM50106365 (CHEMBL3596492) Show SMILES CN1CCC(COCc2cc(cc(c2)C(F)(F)F)-c2ccc(cc2)C#N)(CC1)c1ccccc1 Show InChI InChI=1S/C28H27F3N2O/c1-33-13-11-27(12-14-33,25-5-3-2-4-6-25)20-34-19-22-15-24(17-26(16-22)28(29,30)31)23-9-7-21(18-32)8-10-23/h2-10,15-17H,11-14,19-20H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.290	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...				Bioorg Med Chem Lett 25: 3039-43 (2015) Article DOI: 10.1016/j.bmcl.2015.04.098 BindingDB Entry DOI: 10.7270/Q24M9690
					More data for this Ligand-Target Pair
Substance-P receptor (Rattus norvegicus (rat))	BDBM50106358 (CHEMBL3596485) Show SMILES Fc1cc(cc(F)c1C#N)-c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)C(F)(F)F Show InChI InChI=1S/C27H23F5N2O/c28-24-13-20(14-25(29)23(24)15-33)19-10-18(11-22(12-19)27(30,31)32)16-35-17-26(6-8-34-9-7-26)21-4-2-1-3-5-21/h1-5,10-14,34H,6-9,16-17H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.320	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...				Bioorg Med Chem Lett 25: 3039-43 (2015) Article DOI: 10.1016/j.bmcl.2015.04.098 BindingDB Entry DOI: 10.7270/Q24M9690
					More data for this Ligand-Target Pair
Substance-P receptor (Rattus norvegicus (rat))	BDBM50106367 (CHEMBL3596494) Show SMILES CC(C)N1CCC(COCc2cc(cc(c2)C(F)(F)F)-c2ccc(cc2)C#N)(CC1)c1ccccc1 Show InChI InChI=1S/C30H31F3N2O/c1-22(2)35-14-12-29(13-15-35,27-6-4-3-5-7-27)21-36-20-24-16-26(18-28(17-24)30(31,32)33)25-10-8-23(19-34)9-11-25/h3-11,16-18,22H,12-15,20-21H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.390	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...				Bioorg Med Chem Lett 25: 3039-43 (2015) Article DOI: 10.1016/j.bmcl.2015.04.098 BindingDB Entry DOI: 10.7270/Q24M9690
					More data for this Ligand-Target Pair
Substance-P receptor (Rattus norvegicus (rat))	BDBM50106356 (CHEMBL3596483) Show SMILES FC(F)(F)c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)-c1ccc(cc1)C#N Show InChI InChI=1S/C27H25F3N2O/c28-27(29,30)25-15-21(14-23(16-25)22-8-6-20(17-31)7-9-22)18-33-19-26(10-12-32-13-11-26)24-4-2-1-3-5-24/h1-9,14-16,32H,10-13,18-19H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.450	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...				Bioorg Med Chem Lett 25: 3039-43 (2015) Article DOI: 10.1016/j.bmcl.2015.04.098 BindingDB Entry DOI: 10.7270/Q24M9690
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50106356 (CHEMBL3596483) Show SMILES FC(F)(F)c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)-c1ccc(cc1)C#N Show InChI InChI=1S/C27H25F3N2O/c28-27(29,30)25-15-21(14-23(16-25)22-8-6-20(17-31)7-9-22)18-33-19-26(10-12-32-13-11-26)24-4-2-1-3-5-24/h1-9,14-16,32H,10-13,18-19H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.590	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...				Bioorg Med Chem Lett 25: 3039-43 (2015) Article DOI: 10.1016/j.bmcl.2015.04.098 BindingDB Entry DOI: 10.7270/Q24M9690
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50104531 (3-[3-((S)-1-{2-[3-Methoxy-4-(3-o-tolyl-ureido)-phe...) Show SMILES COc1cc(CC(=O)N[C@@H](CC(C)C)c2cc(CCC(O)=O)on2)ccc1NC(=O)Nc1ccccc1C Show InChI InChI=1S/C28H34N4O6/c1-17(2)13-23(24-16-20(38-32-24)10-12-27(34)35)29-26(33)15-19-9-11-22(25(14-19)37-4)31-28(36)30-21-8-6-5-7-18(21)3/h5-9,11,14,16-17,23H,10,12-13,15H2,1-4H3,(H,29,33)(H,34,35)(H2,30,31,36)/t23-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.690	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of Alpha4-beta1 integrin in Jurkat cells				Bioorg Med Chem Lett 11: 2593-6 (2001) BindingDB Entry DOI: 10.7270/Q2H41SQZ
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50344738 ((S)-2-chloro-5-(4-(2-hydroxy-3-methoxypropyl)-3,5-...) Show SMILES COC[C@@H](O)Cn1c(=O)cnn(-c2ccc(Cl)c(c2)C(=O)NCC2(O)CCCCCC2)c1=O |r| Show InChI InChI=1S/C22H29ClN4O6/c1-33-13-16(28)12-26-19(29)11-25-27(21(26)31)15-6-7-18(23)17(10-15)20(30)24-14-22(32)8-4-2-3-5-9-22/h6-7,10-11,16,28,32H,2-5,8-9,12-14H2,1H3,(H,24,30)/t16-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.800	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Antagonist activity at P2X7 receptor in human LPS-stimulated monocytes assessed as inhibition of ATP-induced IL-1beta release by ELISA in presence of...				Bioorg Med Chem Lett 21: 3708-11 (2011) Article DOI: 10.1016/j.bmcl.2011.04.077 BindingDB Entry DOI: 10.7270/Q2B27VMG
					More data for this Ligand-Target Pair
Substance-P receptor (Rattus norvegicus (rat))	BDBM50106359 (CHEMBL3596486) Show SMILES Fc1cc(c(F)cc1C#N)-c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)C(F)(F)F Show InChI InChI=1S/C27H23F5N2O/c28-24-14-23(25(29)13-20(24)15-33)19-10-18(11-22(12-19)27(30,31)32)16-35-17-26(6-8-34-9-7-26)21-4-2-1-3-5-21/h1-5,10-14,34H,6-9,16-17H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.910	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...				Bioorg Med Chem Lett 25: 3039-43 (2015) Article DOI: 10.1016/j.bmcl.2015.04.098 BindingDB Entry DOI: 10.7270/Q24M9690
					More data for this Ligand-Target Pair
Substance-P receptor (Rattus norvegicus (rat))	BDBM50108630 (CHEMBL3596482) Show SMILES COc1ccc(cc1)-c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)C(F)(F)F Show InChI InChI=1S/C27H28F3NO2/c1-32-25-9-7-21(8-10-25)22-15-20(16-24(17-22)27(28,29)30)18-33-19-26(11-13-31-14-12-26)23-5-3-2-4-6-23/h2-10,15-17,31H,11-14,18-19H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.930	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...				Bioorg Med Chem Lett 25: 3039-43 (2015) Article DOI: 10.1016/j.bmcl.2015.04.098 BindingDB Entry DOI: 10.7270/Q24M9690
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50104531 (3-[3-((S)-1-{2-[3-Methoxy-4-(3-o-tolyl-ureido)-phe...) Show SMILES COc1cc(CC(=O)N[C@@H](CC(C)C)c2cc(CCC(O)=O)on2)ccc1NC(=O)Nc1ccccc1C Show InChI InChI=1S/C28H34N4O6/c1-17(2)13-23(24-16-20(38-32-24)10-12-27(34)35)29-26(33)15-19-9-11-22(25(14-19)37-4)31-28(36)30-21-8-6-5-7-18(21)3/h5-9,11,14,16-17,23H,10,12-13,15H2,1-4H3,(H,29,33)(H,34,35)(H2,30,31,36)/t23-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of Alpha4-beta1 integrin in Jurkat cells				Bioorg Med Chem Lett 11: 2593-6 (2001) BindingDB Entry DOI: 10.7270/Q2H41SQZ
					More data for this Ligand-Target Pair
Substance-P receptor (Rattus norvegicus (rat))	BDBM50106357 (CHEMBL3596484) Show SMILES Fc1cc(ccc1C#N)-c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)C(F)(F)F Show InChI InChI=1S/C27H24F4N2O/c28-25-15-20(6-7-21(25)16-32)22-12-19(13-24(14-22)27(29,30)31)17-34-18-26(8-10-33-11-9-26)23-4-2-1-3-5-23/h1-7,12-15,33H,8-11,17-18H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...				Bioorg Med Chem Lett 25: 3039-43 (2015) Article DOI: 10.1016/j.bmcl.2015.04.098 BindingDB Entry DOI: 10.7270/Q24M9690
					More data for this Ligand-Target Pair
Substance-P receptor (Rattus norvegicus (rat))	BDBM50106361 (CHEMBL3596488) Show SMILES FC(F)(F)c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)-c1ccc(C#N)c(Cl)c1 Show InChI InChI=1S/C27H24ClF3N2O/c28-25-15-20(6-7-21(25)16-32)22-12-19(13-24(14-22)27(29,30)31)17-34-18-26(8-10-33-11-9-26)23-4-2-1-3-5-23/h1-7,12-15,33H,8-11,17-18H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...				Bioorg Med Chem Lett 25: 3039-43 (2015) Article DOI: 10.1016/j.bmcl.2015.04.098 BindingDB Entry DOI: 10.7270/Q24M9690
					More data for this Ligand-Target Pair
Substance-P receptor (Rattus norvegicus (rat))	BDBM50106362 (CHEMBL3596489) Show SMILES Cc1cc(ccc1C#N)-c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)C(F)(F)F Show InChI InChI=1S/C28H27F3N2O/c1-20-13-22(7-8-23(20)17-32)24-14-21(15-26(16-24)28(29,30)31)18-34-19-27(9-11-33-12-10-27)25-5-3-2-4-6-25/h2-8,13-16,33H,9-12,18-19H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...				Bioorg Med Chem Lett 25: 3039-43 (2015) Article DOI: 10.1016/j.bmcl.2015.04.098 BindingDB Entry DOI: 10.7270/Q24M9690
					More data for this Ligand-Target Pair
P2X purinoceptor 7 (Homo sapiens (Human))	BDBM50344738 ((S)-2-chloro-5-(4-(2-hydroxy-3-methoxypropyl)-3,5-...) Show SMILES COC[C@@H](O)Cn1c(=O)cnn(-c2ccc(Cl)c(c2)C(=O)NCC2(O)CCCCCC2)c1=O |r| Show InChI InChI=1S/C22H29ClN4O6/c1-33-13-16(28)12-26-19(29)11-25-27(21(26)31)15-6-7-18(23)17(10-15)20(30)24-14-22(32)8-4-2-3-5-9-22/h6-7,10-11,16,28,32H,2-5,8-9,12-14H2,1H3,(H,24,30)/t16-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Antagonist activity at P2X7 receptor in human LPS-stimulated monocytes assessed as inhibition of ATP-induced IL1-beta release by ELISA				Bioorg Med Chem Lett 21: 3708-11 (2011) Article DOI: 10.1016/j.bmcl.2011.04.077 BindingDB Entry DOI: 10.7270/Q2B27VMG
					More data for this Ligand-Target Pair
Substance-P receptor (Rattus norvegicus (rat))	BDBM50108637 (CHEMBL3596456) Show SMILES FC(F)(F)c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)-c1ccncc1 Show InChI InChI=1S/C25H25F3N2O/c26-25(27,28)23-15-19(14-21(16-23)20-6-10-29-11-7-20)17-31-18-24(8-12-30-13-9-24)22-4-2-1-3-5-22/h1-7,10-11,14-16,30H,8-9,12-13,17-18H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...				Bioorg Med Chem Lett 25: 3039-43 (2015) Article DOI: 10.1016/j.bmcl.2015.04.098 BindingDB Entry DOI: 10.7270/Q24M9690
					More data for this Ligand-Target Pair
Substance-P receptor (Rattus norvegicus (rat))	BDBM50106368 (CHEMBL3596495) Show SMILES FC(F)(F)c1cc(COCC2(CCN(CC2)C2CC2)c2ccccc2)cc(c1)-c1ccc(cc1)C#N Show InChI InChI=1S/C30H29F3N2O/c31-30(32,33)27-17-23(16-25(18-27)24-8-6-22(19-34)7-9-24)20-36-21-29(26-4-2-1-3-5-26)12-14-35(15-13-29)28-10-11-28/h1-9,16-18,28H,10-15,20-21H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...				Bioorg Med Chem Lett 25: 3039-43 (2015) Article DOI: 10.1016/j.bmcl.2015.04.098 BindingDB Entry DOI: 10.7270/Q24M9690
					More data for this Ligand-Target Pair

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