Compile Data Set for Download or QSAR

Found 410 hits with Last Name = 'kelleher' and Initial = 'f'   

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
Substance-P receptor (Homo sapiens (Human))	BDBM50117522 ((5S,6R,9S)-5-(4-Fluoro-phenyl)-9-(2-trifluoromethy...) Show SMILES Fc1ccc(cc1)[C@@H]1NCCOC11CC[C@H](CO1)c1ccccc1C(F)(F)F Show InChI InChI=1S/C21H21F4NO2/c22-16-7-5-14(6-8-16)19-20(27-12-11-26-19)10-9-15(13-28-20)17-3-1-2-4-18(17)21(23,24)25/h1-8,15,19,26H,9-13H2/t15-,19+,20?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	28	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 Binding affinity of the compound to human Tachykinin receptor 1				Bioorg Med Chem Lett 12: 2515-8 (2002) BindingDB Entry DOI: 10.7270/Q27P8XQ9
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50117508 ((5S,6R,9R)-5-(4-Fluoro-phenyl)-9-(2-trifluoromethy...) Show SMILES Fc1ccc(cc1)[C@@H]1NCCOC11CC[C@@H](CO1)c1ccccc1C(F)(F)F Show InChI InChI=1S/C21H21F4NO2/c22-16-7-5-14(6-8-16)19-20(27-12-11-26-19)10-9-15(13-28-20)17-3-1-2-4-18(17)21(23,24)25/h1-8,15,19,26H,9-13H2/t15-,19-,20?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	400	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 Binding affinity of the compound to human Tachykinin receptor 1				Bioorg Med Chem Lett 12: 2515-8 (2002) BindingDB Entry DOI: 10.7270/Q27P8XQ9
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50117509 ((3S,5S,10S)-5-(4-Fluoro-phenyl)-10-[2-methoxy-5-(5...) Show SMILES COc1ccc(cc1[C@H]1COCC2(C1)OCCN[C@H]2c1ccc(F)cc1)-n1nnnc1C(F)(F)F Show InChI InChI=1S/C23H23F4N5O3/c1-33-19-7-6-17(32-21(23(25,26)27)29-30-31-32)10-18(19)15-11-22(13-34-12-15)20(28-8-9-35-22)14-2-4-16(24)5-3-14/h2-7,10,15,20,28H,8-9,11-13H2,1H3/t15-,20+,22?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.100	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 [125I]-labeled substance P from human Tachykinin receptor 1 expressed in CHO cells				Bioorg Med Chem Lett 12: 2515-8 (2002) BindingDB Entry DOI: 10.7270/Q27P8XQ9
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50117523 (5-{(5S,10S)-5-(4-Fluoro-phenyl)-10-[2-methoxy-5-(5...) Show SMILES COc1ccc(cc1[C@H]1COCC2(C1)OCCN(Cc1n[nH]c(=O)[nH]1)[C@H]2c1ccc(F)cc1)-n1nnnc1C(F)(F)F Show InChI InChI=1S/C26H26F4N8O4/c1-40-20-7-6-18(38-23(26(28,29)30)33-35-36-38)10-19(20)16-11-25(14-41-13-16)22(15-2-4-17(27)5-3-15)37(8-9-42-25)12-21-31-24(39)34-32-21/h2-7,10,16,22H,8-9,11-14H2,1H3,(H2,31,32,34,39)/t16-,22+,25?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.100	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 [125I]-labeled substance P from human Tachykinin receptor 1 expressed in CHO cells				Bioorg Med Chem Lett 12: 2515-8 (2002) BindingDB Entry DOI: 10.7270/Q27P8XQ9
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50067961 (1-[4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-4-p...) Show SMILES FC(F)(F)c1cc(COCC2(CCN(CC2)C(=O)CN2CCCC2)c2ccccc2)cc(c1)C(F)(F)F Show InChI InChI=1S/C27H30F6N2O2/c28-26(29,30)22-14-20(15-23(16-22)27(31,32)33)18-37-19-25(21-6-2-1-3-7-21)8-12-35(13-9-25)24(36)17-34-10-4-5-11-34/h1-3,6-7,14-16H,4-5,8-13,17-19H2	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	0.240	n/a	n/a	n/a	n/a	n/a	n/a
Merck, Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Binding affinity at human tachykinin receptor 1 by measuring its ability to displace [125I]-labeled substance P from the cloned receptor expressed in...				J Med Chem 41: 4623-35 (1998) Article DOI: 10.1021/jm980376b BindingDB Entry DOI: 10.7270/Q2T43S77
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50067968 (1-[4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-4-p...) Show SMILES FC(F)(F)c1cc(COCC2(CCN(CC2)C(=O)Cn2ccnc2)c2ccccc2)cc(c1)C(F)(F)F Show InChI InChI=1S/C26H25F6N3O2/c27-25(28,29)21-12-19(13-22(14-21)26(30,31)32)16-37-17-24(20-4-2-1-3-5-20)6-9-35(10-7-24)23(36)15-34-11-8-33-18-34/h1-5,8,11-14,18H,6-7,9-10,15-17H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.320	n/a	n/a	n/a	n/a	n/a	n/a
Merck, Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Binding affinity at human tachykinin receptor 1 by measuring its ability to displace [125I]-labeled substance P from the cloned receptor expressed in...				J Med Chem 41: 4623-35 (1998) Article DOI: 10.1021/jm980376b BindingDB Entry DOI: 10.7270/Q2T43S77
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50000040 (((2S,3S)-2-Benzhydryl-1-aza-bicyclo[2.2.2]oct-3-yl...) Show SMILES COc1ccccc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1 |wD:10.10,17.20,(11.79,-2.71,;10.31,-3.13,;9.22,-2.04,;10.55,-1.27,;10.57,.27,;9.22,1.04,;7.89,.27,;7.89,-1.26,;6.56,-2.01,;6.56,-3.55,;5.21,-4.32,;3.92,-3.55,;3.16,-4.88,;4.65,-5.3,;3.88,-6.63,;2.57,-5.86,;2.57,-4.32,;5.21,-5.86,;6.56,-6.63,;6.54,-8.17,;5.21,-8.94,;5.21,-10.48,;6.54,-11.25,;7.89,-10.48,;7.87,-8.94,;7.89,-5.86,;9.22,-6.63,;10.55,-5.88,;10.55,-4.34,;9.22,-3.55,;7.89,-4.34,)| Show InChI InChI=1S/C28H32N2O/c1-31-25-15-9-8-14-24(25)20-29-27-23-16-18-30(19-17-23)28(27)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,23,26-29H,16-20H2,1H3/t27-,28-/m0/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	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Merck, Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Binding affinity towards cloned neurokinin 1 receptor, based on the displacement of [125I]-labeled substance P				J Med Chem 37: 1269-74 (1994) BindingDB Entry DOI: 10.7270/Q2S75FCC
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50067979 (1-[4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-4-p...) Show SMILES CN(C)CC(=O)N1CCC(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)(CC1)c1ccccc1 Show InChI InChI=1S/C25H28F6N2O2/c1-32(2)15-22(34)33-10-8-23(9-11-33,19-6-4-3-5-7-19)17-35-16-18-12-20(24(26,27)28)14-21(13-18)25(29,30)31/h3-7,12-14H,8-11,15-17H2,1-2H3	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	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck, Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Binding affinity at human tachykinin receptor 1 by measuring its ability to displace [125I]-labeled substance P from the cloned receptor expressed in...				J Med Chem 41: 4623-35 (1998) Article DOI: 10.1021/jm980376b BindingDB Entry DOI: 10.7270/Q2T43S77
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50117515 (5-[(3S,5S,10S)-5-(4-Fluoro-phenyl)-10-(2-methoxy-p...) Show SMILES COc1ccccc1[C@H]1COCC2(C1)OCCN(Cc1n[nH]c(=O)[nH]1)[C@H]2c1ccc(F)cc1 Show InChI InChI=1S/C24H27FN4O4/c1-31-20-5-3-2-4-19(20)17-12-24(15-32-14-17)22(16-6-8-18(25)9-7-16)29(10-11-33-24)13-21-26-23(30)28-27-21/h2-9,17,22H,10-15H2,1H3,(H2,26,27,28,30)/t17-,22+,24?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	0.560	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 [125I]-labeled substance P from human Tachykinin receptor 1 expressed in CHO cells				Bioorg Med Chem Lett 12: 2515-8 (2002) BindingDB Entry DOI: 10.7270/Q27P8XQ9
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50067958 (1-[4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-4-p...) Show SMILES CN(C)CCC(=O)N1CCC(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)(CC1)c1ccccc1 Show InChI InChI=1S/C26H30F6N2O2/c1-33(2)11-8-23(35)34-12-9-24(10-13-34,20-6-4-3-5-7-20)18-36-17-19-14-21(25(27,28)29)16-22(15-19)26(30,31)32/h3-7,14-16H,8-13,17-18H2,1-2H3	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	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Merck, Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Binding affinity at human tachykinin receptor 1 by measuring its ability to displace [125I]-labeled substance P from the cloned receptor expressed in...				J Med Chem 41: 4623-35 (1998) Article DOI: 10.1021/jm980376b BindingDB Entry DOI: 10.7270/Q2T43S77
					More data for this Ligand-Target Pair
Microsomal triglyceride transfer protein large subunit (Homo sapiens (Human))	BDBM50277189 ((R)-6-methyl-N-(2-(thiazol-2-ylmethylamino)-2,3-di...) Show SMILES Cc1cccc(C(=O)Nc2ccc3C[C@H](Cc3c2)NCc2nccs2)c1-c1ccc(cc1)C(F)(F)F |r| Show InChI InChI=1S/C28H24F3N3OS/c1-17-3-2-4-24(26(17)18-5-8-21(9-6-18)28(29,30)31)27(35)34-22-10-7-19-13-23(15-20(19)14-22)33-16-25-32-11-12-36-25/h2-12,14,23,33H,13,15-16H2,1H3,(H,34,35)/t23-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of MTP in human HepG2 cells assessed as apolipoprotein B production by ELISA				Bioorg Med Chem Lett 19: 328-31 (2008) Article DOI: 10.1016/j.bmcl.2008.11.096 BindingDB Entry DOI: 10.7270/Q29887ZN
					More data for this Ligand-Target Pair
Microsomal triglyceride transfer protein large subunit (Homo sapiens (Human))	BDBM50107789 ((R)-methyl 5-(6-methyl-4'-(trifluoromethyl)bipheny...) Show SMILES COC(=O)N[C@@H]1Cc2ccc(NC(=O)c3cccc(C)c3-c3ccc(cc3)C(F)(F)F)cc2C1 |r| Show InChI InChI=1S/C26H23F3N2O3/c1-15-4-3-5-22(23(15)16-6-9-19(10-7-16)26(27,28)29)24(32)30-20-11-8-17-12-21(14-18(17)13-20)31-25(33)34-2/h3-11,13,21H,12,14H2,1-2H3,(H,30,32)(H,31,33)/t21-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.900	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of MTP in human HepG2 cells assessed as apolipoprotein B production by ELISA				Bioorg Med Chem Lett 19: 328-31 (2008) Article DOI: 10.1016/j.bmcl.2008.11.096 BindingDB Entry DOI: 10.7270/Q29887ZN
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50067969 (4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-1-meth...) Show SMILES CN1CCC(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)(CC1)c1ccccc1 Show InChI InChI=1S/C22H23F6NO/c1-29-9-7-20(8-10-29,17-5-3-2-4-6-17)15-30-14-16-11-18(21(23,24)25)13-19(12-16)22(26,27)28/h2-6,11-13H,7-10,14-15H2,1H3	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	0.900	n/a	n/a	n/a	n/a	n/a	n/a
Merck, Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Binding affinity at human tachykinin receptor 1 by measuring its ability to displace [125I]-labeled substance P from the cloned receptor expressed in...				J Med Chem 41: 4623-35 (1998) Article DOI: 10.1021/jm980376b BindingDB Entry DOI: 10.7270/Q2T43S77
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50067980 (1-[4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-4-p...) Show SMILES FC(F)(F)c1cc(COCC2(CCN(CC2)C(=O)Cc2ccncc2)c2ccccc2)cc(c1)C(F)(F)F Show InChI InChI=1S/C28H26F6N2O2/c29-27(30,31)23-14-21(15-24(17-23)28(32,33)34)18-38-19-26(22-4-2-1-3-5-22)8-12-36(13-9-26)25(37)16-20-6-10-35-11-7-20/h1-7,10-11,14-15,17H,8-9,12-13,16,18-19H2	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	0.940	n/a	n/a	n/a	n/a	n/a	n/a
Merck, Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Binding affinity at human tachykinin receptor 1 by measuring its ability to displace [125I]-labeled substance P from the cloned receptor expressed in...				J Med Chem 41: 4623-35 (1998) Article DOI: 10.1021/jm980376b BindingDB Entry DOI: 10.7270/Q2T43S77
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50034271 (4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-4-phen...) Show SMILES FC(F)(F)c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)C(F)(F)F Show InChI InChI=1S/C21H21F6NO/c22-20(23,24)17-10-15(11-18(12-17)21(25,26)27)13-29-14-19(6-8-28-9-7-19)16-4-2-1-3-5-16/h1-5,10-12,28H,6-9,13-14H2	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	0.950	n/a	n/a	n/a	n/a	n/a	n/a
Merck, Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Binding affinity at human tachykinin receptor 1 by measuring its ability to displace [125I]-labeled substance P from the cloned receptor expressed in...				J Med Chem 41: 4623-35 (1998) Article DOI: 10.1021/jm980376b BindingDB Entry DOI: 10.7270/Q2T43S77
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50070991 (2-benzylamino-3-(3,4-dichlorobenzyloxy)-1-[1-methy...) Show SMILES CS(=O)(=O)N1CC2(CCN(CC2)C(=O)[C@H](COCc2ccc(Cl)c(Cl)c2)NCc2ccccc2)c2ccccc12 Show InChI InChI=1S/C30H33Cl2N3O4S/c1-40(37,38)35-21-30(24-9-5-6-10-28(24)35)13-15-34(16-14-30)29(36)27(33-18-22-7-3-2-4-8-22)20-39-19-23-11-12-25(31)26(32)17-23/h2-12,17,27,33H,13-16,18-21H2,1H3/t27-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	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
Merck Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Ability to displace [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells				Bioorg Med Chem Lett 8: 1845-50 (1999) BindingDB Entry DOI: 10.7270/Q2F76BQW
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50049468 ((2S,3S)-3-(3,5-Bis-trifluoromethyl-benzyloxy)-2-ph...) Show SMILES FC(F)(F)c1cc(CO[C@H]2CCCN[C@H]2c2ccccc2)cc(c1)C(F)(F)F |r| Show InChI InChI=1S/C20H19F6NO/c21-19(22,23)15-9-13(10-16(11-15)20(24,25)26)12-28-17-7-4-8-27-18(17)14-5-2-1-3-6-14/h1-3,5-6,9-11,17-18,27H,4,7-8,12H2/t17-,18-/m0/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	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Ability to displace [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells				Bioorg Med Chem Lett 8: 1845-50 (1999) BindingDB Entry DOI: 10.7270/Q2F76BQW
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50049468 ((2S,3S)-3-(3,5-Bis-trifluoromethyl-benzyloxy)-2-ph...) Show SMILES FC(F)(F)c1cc(CO[C@H]2CCCN[C@H]2c2ccccc2)cc(c1)C(F)(F)F |r| Show InChI InChI=1S/C20H19F6NO/c21-19(22,23)15-9-13(10-16(11-15)20(24,25)26)12-28-17-7-4-8-27-18(17)14-5-2-1-3-6-14/h1-3,5-6,9-11,17-18,27H,4,7-8,12H2/t17-,18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Merck, Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Binding affinity at human tachykinin receptor 1 by measuring its ability to displace [125I]-labeled substance P from the cloned receptor expressed in...				J Med Chem 41: 4623-35 (1998) Article DOI: 10.1021/jm980376b BindingDB Entry DOI: 10.7270/Q2T43S77
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50067971 (2-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-2-phen...) Show SMILES FC(F)(F)c1cc(COCC2(CCCCN2)c2ccccc2)cc(c1)C(F)(F)F Show InChI InChI=1S/C21H21F6NO/c22-20(23,24)17-10-15(11-18(12-17)21(25,26)27)13-29-14-19(8-4-5-9-28-19)16-6-2-1-3-7-16/h1-3,6-7,10-12,28H,4-5,8-9,13-14H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Merck, Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Binding affinity at human tachykinin receptor 1 by measuring its ability to displace [125I]-labeled substance P from the cloned receptor expressed in...				J Med Chem 41: 4623-35 (1998) Article DOI: 10.1021/jm980376b BindingDB Entry DOI: 10.7270/Q2T43S77
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50117510 (CHEMBL84881 | {5-[5-(4-Fluoro-phenyl)-9-(2-trifluo...) Show SMILES CN(C)Cc1nn[nH]c1CN1CCOC2(CCC(CO2)c2ccccc2C(F)(F)F)C1c1ccc(F)cc1 Show InChI InChI=1S/C27H31F4N5O2/c1-35(2)15-23-24(33-34-32-23)16-36-13-14-37-26(25(36)18-7-9-20(28)10-8-18)12-11-19(17-38-26)21-5-3-4-6-22(21)27(29,30)31/h3-10,19,25H,11-17H2,1-2H3,(H,32,33,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.10	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 [125I]-labeled substance P from human Tachykinin receptor 1 expressed in CHO cells				Bioorg Med Chem Lett 12: 2515-8 (2002) BindingDB Entry DOI: 10.7270/Q27P8XQ9
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50067962 (1-[4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-4-p...) Show SMILES CN(C)CCCC(=O)N1CCC(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)(CC1)c1ccccc1 Show InChI InChI=1S/C27H32F6N2O2/c1-34(2)12-6-9-24(36)35-13-10-25(11-14-35,21-7-4-3-5-8-21)19-37-18-20-15-22(26(28,29)30)17-23(16-20)27(31,32)33/h3-5,7-8,15-17H,6,9-14,18-19H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
Merck, Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Binding affinity at human tachykinin receptor 1 by measuring its ability to displace [125I]-labeled substance P from the cloned receptor expressed in...				J Med Chem 41: 4623-35 (1998) Article DOI: 10.1021/jm980376b BindingDB Entry DOI: 10.7270/Q2T43S77
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50269112 (1-{6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]py...) Show SMILES CC(C)(N)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12 Show InChI InChI=1S/C27H30N6/c1-27(2,28)21-12-13-25(29-19-21)32-14-16-33(17-15-32)26-23-11-7-6-10-22(23)24(30-31-26)18-20-8-4-3-5-9-20/h3-13,19H,14-18,28H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluor...				J Med Chem 52: 3954-68 (2009) Article DOI: 10.1021/jm900309j BindingDB Entry DOI: 10.7270/Q2CN73T7
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50117516 ((3S,5S,10S)-5-(4-Fluoro-phenyl)-10-(2-methoxy-5-tr...) Show SMILES COc1ccc(cc1[C@H]1COCC2(C1)OCCN[C@H]2c1ccc(F)cc1)C(F)(F)F Show InChI InChI=1S/C22H23F4NO3/c1-28-19-7-4-16(22(24,25)26)10-18(19)15-11-21(13-29-12-15)20(27-8-9-30-21)14-2-5-17(23)6-3-14/h2-7,10,15,20,27H,8-9,11-13H2,1H3/t15-,20+,21?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.30	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 [125I]-labeled substance P from human Tachykinin receptor 1 expressed in CHO cells				Bioorg Med Chem Lett 12: 2515-8 (2002) BindingDB Entry DOI: 10.7270/Q27P8XQ9
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50117521 (CHEMBL85626 | {5-[5-(4-Fluoro-phenyl)-9-(2-trifluo...) Show SMILES CN(C)Cc1nn[nH]c1CN1CCOC2(CCC(CO2)c2ccccc2OC(F)(F)F)C1c1ccc(F)cc1 Show InChI InChI=1S/C27H31F4N5O3/c1-35(2)15-22-23(33-34-32-22)16-36-13-14-37-26(25(36)18-7-9-20(28)10-8-18)12-11-19(17-38-26)21-5-3-4-6-24(21)39-27(29,30)31/h3-10,19,25H,11-17H2,1-2H3,(H,32,33,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.40	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 [125I]-labeled substance P from human Tachykinin receptor 1 expressed in CHO cells				Bioorg Med Chem Lett 12: 2515-8 (2002) BindingDB Entry DOI: 10.7270/Q27P8XQ9
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM21016 (CHEMBL22870 | L 732138 | L-732,138 | L732138 | N-a...) Show SMILES CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C22H18F6N2O3/c1-12(31)30-19(8-14-10-29-18-5-3-2-4-17(14)18)20(32)33-11-13-6-15(21(23,24)25)9-16(7-13)22(26,27)28/h2-7,9-10,19,29H,8,11H2,1H3,(H,30,31)/t19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
Merck, Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Binding affinity towards cloned neurokinin 1 receptor, based on the displacement of [125I]-labeled substance P				J Med Chem 37: 1269-74 (1994) BindingDB Entry DOI: 10.7270/Q2S75FCC
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50070966 (2-(3,4-dichlorobenzylamino)-3-(3,4-dichlorobenzylo...) Show SMILES CS(=O)(=O)N1CC2(CCN(CC2)C(=O)[C@H](COCc2ccc(Cl)c(Cl)c2)NCc2ccc(Cl)c(Cl)c2)c2ccccc12 Show InChI InChI=1S/C30H31Cl4N3O4S/c1-42(39,40)37-19-30(22-4-2-3-5-28(22)37)10-12-36(13-11-30)29(38)27(35-16-20-6-8-23(31)25(33)14-20)18-41-17-21-7-9-24(32)26(34)15-21/h2-9,14-15,27,35H,10-13,16-19H2,1H3/t27-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Ability to displace [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells				Bioorg Med Chem Lett 8: 1845-50 (1999) BindingDB Entry DOI: 10.7270/Q2F76BQW
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50067963 (5-[4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-4-p...) Show SMILES FC(F)(F)c1cc(COCC2(CCN(Cc3n[nH]c(=O)[nH]3)CC2)c2ccccc2)cc(c1)C(F)(F)F Show InChI InChI=1S/C24H24F6N4O2/c25-23(26,27)18-10-16(11-19(12-18)24(28,29)30)14-36-15-22(17-4-2-1-3-5-17)6-8-34(9-7-22)13-20-31-21(35)33-32-20/h1-5,10-12H,6-9,13-15H2,(H2,31,32,33,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	n/a
Merck, Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Binding affinity at human tachykinin receptor 1 by measuring its ability to displace [125I]-labeled substance P from the cloned receptor expressed in...				J Med Chem 41: 4623-35 (1998) Article DOI: 10.1021/jm980376b BindingDB Entry DOI: 10.7270/Q2T43S77
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50067950 (1-[4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-4-p...) Show SMILES FC(F)(F)c1cc(COCC2(CCN(CC2)C(=O)Cc2ccccn2)c2ccccc2)cc(c1)C(F)(F)F Show InChI InChI=1S/C28H26F6N2O2/c29-27(30,31)22-14-20(15-23(16-22)28(32,33)34)18-38-19-26(21-6-2-1-3-7-21)9-12-36(13-10-26)25(37)17-24-8-4-5-11-35-24/h1-8,11,14-16H,9-10,12-13,17-19H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
Merck, Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Binding affinity at human tachykinin receptor 1 by measuring its ability to displace [125I]-labeled substance P from the cloned receptor expressed in...				J Med Chem 41: 4623-35 (1998) Article DOI: 10.1021/jm980376b BindingDB Entry DOI: 10.7270/Q2T43S77
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50067959 (1-[4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-4-p...) Show SMILES FC(F)(F)c1cc(COCC2(CCN(CC2)C(=O)Cc2cccnc2)c2ccccc2)cc(c1)C(F)(F)F Show InChI InChI=1S/C28H26F6N2O2/c29-27(30,31)23-13-21(14-24(16-23)28(32,33)34)18-38-19-26(22-6-2-1-3-7-22)8-11-36(12-9-26)25(37)15-20-5-4-10-35-17-20/h1-7,10,13-14,16-17H,8-9,11-12,15,18-19H2	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	1.80	n/a	n/a	n/a	n/a	n/a	n/a
Merck, Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Binding affinity at human tachykinin receptor 1 by measuring its ability to displace [125I]-labeled substance P from the cloned receptor expressed in...				J Med Chem 41: 4623-35 (1998) Article DOI: 10.1021/jm980376b BindingDB Entry DOI: 10.7270/Q2T43S77
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50067973 (4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-4-phen...) Show SMILES FC(F)(F)c1cc(COCC2(CCN(Cc3nnc[nH]3)CC2)c2ccccc2)cc(c1)C(F)(F)F Show InChI InChI=1S/C24H24F6N4O/c25-23(26,27)19-10-17(11-20(12-19)24(28,29)30)14-35-15-22(18-4-2-1-3-5-18)6-8-34(9-7-22)13-21-31-16-32-33-21/h1-5,10-12,16H,6-9,13-15H2,(H,31,32,33)	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	1.80	n/a	n/a	n/a	n/a	n/a	n/a
Merck, Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Binding affinity at human tachykinin receptor 1 by measuring its ability to displace [125I]-labeled substance P from the cloned receptor expressed in...				J Med Chem 41: 4623-35 (1998) Article DOI: 10.1021/jm980376b BindingDB Entry DOI: 10.7270/Q2T43S77
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50067957 (4-(3-tert-Butyl-5-methyl-benzyloxymethyl)-4-phenyl...) Show SMILES Cc1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)C(C)(C)C Show InChI InChI=1S/C24H33NO/c1-19-14-20(16-22(15-19)23(2,3)4)17-26-18-24(10-12-25-13-11-24)21-8-6-5-7-9-21/h5-9,14-16,25H,10-13,17-18H2,1-4H3	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	2.40	n/a	n/a	n/a	n/a	n/a	n/a
Merck, Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Binding affinity at human tachykinin receptor 1 by measuring its ability to displace [125I]-labeled substance P from the cloned receptor expressed in...				J Med Chem 41: 4623-35 (1998) Article DOI: 10.1021/jm980376b BindingDB Entry DOI: 10.7270/Q2T43S77
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM21016 (CHEMBL22870 | L 732138 | L-732,138 | L732138 | N-a...) Show SMILES CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C22H18F6N2O3/c1-12(31)30-19(8-14-10-29-18-5-3-2-4-17(14)18)20(32)33-11-13-6-15(21(23,24)25)9-16(7-13)22(26,27)28/h2-7,9-10,19,29H,8,11H2,1H3,(H,30,31)/t19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp& Dohme Research Laboratories Curated by ChEMBL					Assay Description Binding affinity at human Tachykinin receptor 1 expressed in CHO cells by [125 I]Trp8-substance P displacement.				J Med Chem 38: 923-33 (1995) BindingDB Entry DOI: 10.7270/Q25D8SG4
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50030137 ((S)-2-Benzoylamino-3-(1H-indol-3-yl)-propionic aci...) Show SMILES FC(F)(F)c1cc(COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2)cc(c1)C(F)(F)F Show InChI InChI=1S/C27H20F6N2O3/c28-26(29,30)19-10-16(11-20(13-19)27(31,32)33)15-38-25(37)23(35-24(36)17-6-2-1-3-7-17)12-18-14-34-22-9-5-4-8-21(18)22/h1-11,13-14,23,34H,12,15H2,(H,35,36)/t23-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.70	n/a	n/a	n/a	n/a	n/a	n/a
Merck, Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Binding affinity towards cloned neurokinin 1 receptor, based on the displacement of [125I]-labeled substance P				J Med Chem 37: 1269-74 (1994) BindingDB Entry DOI: 10.7270/Q2S75FCC
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50268313 (2-{6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]py...) Show SMILES CC(C)(O)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12 Show InChI InChI=1S/C27H29N5O/c1-27(2,33)21-12-13-25(28-19-21)31-14-16-32(17-15-31)26-23-11-7-6-10-22(23)24(29-30-26)18-20-8-4-3-5-9-20/h3-13,19,33H,14-18H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	2.70	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluor...				J Med Chem 52: 3954-68 (2009) Article DOI: 10.1021/jm900309j BindingDB Entry DOI: 10.7270/Q2CN73T7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Substance-P receptor (Homo sapiens (Human))	BDBM50067956 (4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-1-(2-m...) Show SMILES Cc1nc(CN2CCC(COCc3cc(cc(c3)C(F)(F)F)C(F)(F)F)(CC2)c2ccccc2)cs1 Show InChI InChI=1S/C26H26F6N2OS/c1-18-33-23(16-36-18)14-34-9-7-24(8-10-34,20-5-3-2-4-6-20)17-35-15-19-11-21(25(27,28)29)13-22(12-19)26(30,31)32/h2-6,11-13,16H,7-10,14-15,17H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.80	n/a	n/a	n/a	n/a	n/a	n/a
Merck, Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Binding affinity at human tachykinin receptor 1 by measuring its ability to displace [125I]-labeled substance P from the cloned receptor expressed in...				J Med Chem 41: 4623-35 (1998) Article DOI: 10.1021/jm980376b BindingDB Entry DOI: 10.7270/Q2T43S77
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50117514 ((3S,5S,10S)-5-(4-Fluoro-phenyl)-10-(5-isopropyl-2-...) Show SMILES COc1ccc(cc1[C@H]1COCC2(C1)OCCN[C@H]2c1ccc(F)cc1)C(C)C Show InChI InChI=1S/C24H30FNO3/c1-16(2)18-6-9-22(27-3)21(12-18)19-13-24(15-28-14-19)23(26-10-11-29-24)17-4-7-20(25)8-5-17/h4-9,12,16,19,23,26H,10-11,13-15H2,1-3H3/t19-,23+,24?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.80	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 [125I]-labeled substance P from human Tachykinin receptor 1 expressed in CHO cells				Bioorg Med Chem Lett 12: 2515-8 (2002) BindingDB Entry DOI: 10.7270/Q27P8XQ9
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50067954 (4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-1-isop...) Show SMILES CC(C)N1CCC(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)(CC1)c1ccccc1 Show InChI InChI=1S/C24H27F6NO/c1-17(2)31-10-8-22(9-11-31,19-6-4-3-5-7-19)16-32-15-18-12-20(23(25,26)27)14-21(13-18)24(28,29)30/h3-7,12-14,17H,8-11,15-16H2,1-2H3	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	2.90	n/a	n/a	n/a	n/a	n/a	n/a
Merck, Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Binding affinity at human tachykinin receptor 1 by measuring its ability to displace [125I]-labeled substance P from the cloned receptor expressed in...				J Med Chem 41: 4623-35 (1998) Article DOI: 10.1021/jm980376b BindingDB Entry DOI: 10.7270/Q2T43S77
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50067955 (4-(3-Bromo-5-methyl-benzyloxymethyl)-4-phenyl-pipe...) Show SMILES Cc1cc(Br)cc(COCC2(CCNCC2)c2ccccc2)c1 Show InChI InChI=1S/C20H24BrNO/c1-16-11-17(13-19(21)12-16)14-23-15-20(7-9-22-10-8-20)18-5-3-2-4-6-18/h2-6,11-13,22H,7-10,14-15H2,1H3	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	2.90	n/a	n/a	n/a	n/a	n/a	n/a
Merck, Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Binding affinity at human tachykinin receptor 1 by measuring its ability to displace [125I]-labeled substance P from the cloned receptor expressed in...				J Med Chem 41: 4623-35 (1998) Article DOI: 10.1021/jm980376b BindingDB Entry DOI: 10.7270/Q2T43S77
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50067964 (CHEMBL359214 | [4-(3,5-Bis-trifluoromethyl-benzylo...) Show SMILES COC(=O)CN1CCC(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)(CC1)c1ccccc1 Show InChI InChI=1S/C24H25F6NO3/c1-33-21(32)14-31-9-7-22(8-10-31,18-5-3-2-4-6-18)16-34-15-17-11-19(23(25,26)27)13-20(12-17)24(28,29)30/h2-6,11-13H,7-10,14-16H2,1H3	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	3.10	n/a	n/a	n/a	n/a	n/a	n/a
Merck, Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Binding affinity at human tachykinin receptor 1 by measuring its ability to displace [125I]-labeled substance P from the cloned receptor expressed in...				J Med Chem 41: 4623-35 (1998) Article DOI: 10.1021/jm980376b BindingDB Entry DOI: 10.7270/Q2T43S77
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50070977 (2-benzylamino-5-(3,4-dichlorophenyl)-1-[1-methylsu...) Show SMILES CS(=O)(=O)N1CC2(CCN(CC2)C(=O)C(CCCc2ccc(Cl)c(Cl)c2)NCc2ccccc2)c2ccccc12 Show InChI InChI=1S/C31H35Cl2N3O3S/c1-40(38,39)36-22-31(25-11-5-6-13-29(25)36)16-18-35(19-17-31)30(37)28(34-21-24-8-3-2-4-9-24)12-7-10-23-14-15-26(32)27(33)20-23/h2-6,8-9,11,13-15,20,28,34H,7,10,12,16-19,21-22H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.30	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Ability to displace [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells				Bioorg Med Chem Lett 8: 1845-50 (1999) BindingDB Entry DOI: 10.7270/Q2F76BQW
					More data for this Ligand-Target Pair
Microsomal triglyceride transfer protein large subunit (Homo sapiens (Human))	BDBM50107786 ((R)-6-methyl-N-(2-(pyridin-2-ylmethylamino)-2,3-di...) Show SMILES Cc1cccc(C(=O)Nc2ccc3C[C@H](Cc3c2)NCc2ccccn2)c1-c1ccc(cc1)C(F)(F)F |r| Show InChI InChI=1S/C30H26F3N3O/c1-19-5-4-7-27(28(19)20-8-11-23(12-9-20)30(31,32)33)29(37)36-24-13-10-21-15-26(17-22(21)16-24)35-18-25-6-2-3-14-34-25/h2-14,16,26,35H,15,17-18H2,1H3,(H,36,37)/t26-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.5	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of MTP in human HepG2 cells assessed as apolipoprotein B production by ELISA				Bioorg Med Chem Lett 19: 328-31 (2008) Article DOI: 10.1016/j.bmcl.2008.11.096 BindingDB Entry DOI: 10.7270/Q29887ZN
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50277330 ((S)-6-methyl-N-(2-((4-methylthiazol-2-yl)methylami...) Show SMILES Cc1csc(CN[C@H]2Cc3ccc(NC(=O)c4cccc(C)c4-c4ccc(cc4)C(F)(F)F)cc3C2)n1 |r| Show InChI InChI=1S/C29H26F3N3OS/c1-17-4-3-5-25(27(17)19-6-9-22(10-7-19)29(30,31)32)28(36)35-23-11-8-20-12-24(14-21(20)13-23)33-15-26-34-18(2)16-37-26/h3-11,13,16,24,33H,12,14-15H2,1-2H3,(H,35,36)/t24-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonist activity at mouse Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay				Bioorg Med Chem Lett 19: 328-31 (2008) Article DOI: 10.1016/j.bmcl.2008.11.096 BindingDB Entry DOI: 10.7270/Q29887ZN
					More data for this Ligand-Target Pair
Microsomal triglyceride transfer protein large subunit (Homo sapiens (Human))	BDBM50107813 ((S)-methyl 5-(6-methyl-4'-(trifluoromethyl)bipheny...) Show SMILES COC(=O)N[C@H]1Cc2ccc(NC(=O)c3cccc(C)c3-c3ccc(cc3)C(F)(F)F)cc2C1 |r| Show InChI InChI=1S/C26H23F3N2O3/c1-15-4-3-5-22(23(15)16-6-9-19(10-7-16)26(27,28)29)24(32)30-20-11-8-17-12-21(14-18(17)13-20)31-25(33)34-2/h3-11,13,21H,12,14H2,1-2H3,(H,30,32)(H,31,33)/t21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4.30	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Inhibition of MTP in human HepG2 cells assessed as apolipoprotein B production by ELISA				Bioorg Med Chem Lett 19: 328-31 (2008) Article DOI: 10.1016/j.bmcl.2008.11.096 BindingDB Entry DOI: 10.7270/Q29887ZN
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50034275 (4-(3,5-Dichloro-benzyloxymethyl)-4-phenyl-piperidi...) Show SMILES Clc1cc(Cl)cc(COCC2(CCNCC2)c2ccccc2)c1 Show InChI InChI=1S/C19H21Cl2NO/c20-17-10-15(11-18(21)12-17)13-23-14-19(6-8-22-9-7-19)16-4-2-1-3-5-16/h1-5,10-12,22H,6-9,13-14H2	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	4.60	n/a	n/a	n/a	n/a	n/a	n/a
Merck, Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Binding affinity at human tachykinin receptor 1 by measuring its ability to displace [125I]-labeled substance P from the cloned receptor expressed in...				J Med Chem 41: 4623-35 (1998) Article DOI: 10.1021/jm980376b BindingDB Entry DOI: 10.7270/Q2T43S77
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50268313 (2-{6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]py...) Show SMILES CC(C)(O)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12 Show InChI InChI=1S/C27H29N5O/c1-27(2,33)21-12-13-25(28-19-21)31-14-16-32(17-15-31)26-23-11-7-6-10-22(23)24(29-30-26)18-20-8-4-3-5-9-20/h3-13,19,33H,14-18H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mous...				J Med Chem 52: 3954-68 (2009) Article DOI: 10.1021/jm900309j BindingDB Entry DOI: 10.7270/Q2CN73T7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Substance-P receptor (Homo sapiens (Human))	BDBM50067970 (1-[4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-4-p...) Show SMILES CC(=O)N1CCC(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)(CC1)c1ccccc1 Show InChI InChI=1S/C23H23F6NO2/c1-16(31)30-9-7-21(8-10-30,18-5-3-2-4-6-18)15-32-14-17-11-19(22(24,25)26)13-20(12-17)23(27,28)29/h2-6,11-13H,7-10,14-15H2,1H3	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	5.30	n/a	n/a	n/a	n/a	n/a	n/a
Merck, Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Binding affinity at human tachykinin receptor 1 by measuring its ability to displace [125I]-labeled substance P from the cloned receptor expressed in...				J Med Chem 41: 4623-35 (1998) Article DOI: 10.1021/jm980376b BindingDB Entry DOI: 10.7270/Q2T43S77
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50067976 (4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-1-meth...) Show SMILES CS(=O)(=O)N1CCC(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)(CC1)c1ccccc1 Show InChI InChI=1S/C22H23F6NO3S/c1-33(30,31)29-9-7-20(8-10-29,17-5-3-2-4-6-17)15-32-14-16-11-18(21(23,24)25)13-19(12-16)22(26,27)28/h2-6,11-13H,7-10,14-15H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	5.70	n/a	n/a	n/a	n/a	n/a	n/a
Merck, Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Binding affinity at human tachykinin receptor 1 by measuring its ability to displace [125I]-labeled substance P from the cloned receptor expressed in...				J Med Chem 41: 4623-35 (1998) Article DOI: 10.1021/jm980376b BindingDB Entry DOI: 10.7270/Q2T43S77
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50277332 ((S)-6-methyl-N-(2-((5-methylfuran-2-yl)methylamino...) Show SMILES Cc1ccc(CN[C@H]2Cc3ccc(NC(=O)c4cccc(C)c4-c4ccc(cc4)C(F)(F)F)cc3C2)o1 |r| Show InChI InChI=1S/C30H27F3N2O2/c1-18-4-3-5-27(28(18)20-7-10-23(11-8-20)30(31,32)33)29(36)35-24-12-9-21-14-25(16-22(21)15-24)34-17-26-13-6-19(2)37-26/h3-13,15,25,34H,14,16-17H2,1-2H3,(H,35,36)/t25-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonist activity at mouse Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay				Bioorg Med Chem Lett 19: 328-31 (2008) Article DOI: 10.1016/j.bmcl.2008.11.096 BindingDB Entry DOI: 10.7270/Q29887ZN
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50269112 (1-{6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]py...) Show SMILES CC(C)(N)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12 Show InChI InChI=1S/C27H30N6/c1-27(2,28)21-12-13-25(29-19-21)32-14-16-33(17-15-32)26-23-11-7-6-10-22(23)24(30-31-26)18-20-8-4-3-5-9-20/h3-13,19H,14-18,28H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mous...				J Med Chem 52: 3954-68 (2009) Article DOI: 10.1021/jm900309j BindingDB Entry DOI: 10.7270/Q2CN73T7
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50070998 (2-benzylamino-3-(4-chlorobenzyloxy)-1-[1-methylsul...) Show SMILES CS(=O)(=O)N1CC2(CCN(CC2)C(=O)[C@H](COCc2ccc(Cl)cc2)NCc2ccccc2)c2ccccc12 Show InChI InChI=1S/C30H34ClN3O4S/c1-39(36,37)34-22-30(26-9-5-6-10-28(26)34)15-17-33(18-16-30)29(35)27(32-19-23-7-3-2-4-8-23)21-38-20-24-11-13-25(31)14-12-24/h2-14,27,32H,15-22H2,1H3/t27-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	6.60	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Ability to displace [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells				Bioorg Med Chem Lett 8: 1845-50 (1999) BindingDB Entry DOI: 10.7270/Q2F76BQW
					More data for this Ligand-Target Pair

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