Found 27 hits Enz. Inhib. hit(s) with all data for entry = 50012122 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)) | BDBM50114943
((2S,3S)-3-(3,5-Bis-trifluoromethyl-benzyloxy)-2-ph...)Show SMILES FC(F)(F)c1cc(CO[C@H]2C3CCN(CC3)[C@H]2c2ccccc2)cc(c1)C(F)(F)F |wD:9.8,16.18,(3.2,5.65,;1.98,4.61,;.72,5.62,;1.96,6.04,;1.99,3.08,;.68,2.3,;.68,.76,;-.63,-.02,;-.62,-1.56,;-1.96,-2.33,;-3.29,-1.55,;-4.61,-2.33,;-4.61,-3.87,;-3.29,-4.63,;-2.75,-3.65,;-4.08,-2.88,;-1.96,-3.87,;-.62,-4.64,;.7,-3.87,;2.03,-4.63,;2.04,-6.18,;.7,-6.95,;-.63,-6.18,;2.03,,;3.34,.79,;3.34,2.33,;4.7,.02,;5.91,-.66,;4.95,-1.56,;6.19,.6,)| Show InChI InChI=1S/C22H21F6NO/c23-21(24,25)17-10-14(11-18(12-17)22(26,27)28)13-30-20-16-6-8-29(9-7-16)19(20)15-4-2-1-3-5-15/h1-5,10-12,16,19-20H,6-9,13H2/t19-,20-/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 | 0.200 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
Tested for inhibitory concentration expressed as displacement of [125I]-labeled substance P from the cloned human Tachykinin receptor 1 expressed in ... |
Bioorg Med Chem Lett 12: 1755-8 (2002)
BindingDB Entry DOI: 10.7270/Q2SX6CKH |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50114944
(4-[4-(4-Fluoro-phenyl)-piperidin-1-yl]-1-phenyl-cy...)Show SMILES OCC(NC(=O)[C@]1(CC[C@@H](CC1)N1CCC(CC1)c1ccc(F)cc1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:6.5,wD:9.12,(10.2,2.64,;9.45,1.31,;10.23,-.03,;8.9,-.8,;7.57,-.03,;7.56,1.51,;6.24,-.82,;7.57,-1.59,;7.57,-3.13,;6.21,-3.88,;4.88,-3.13,;4.9,-1.56,;6.21,-5.42,;4.9,-6.21,;4.9,-7.75,;6.21,-8.5,;7.54,-7.75,;7.54,-6.21,;6.21,-10.04,;4.88,-10.8,;4.88,-12.34,;6.21,-13.11,;6.21,-14.65,;7.56,-12.34,;7.54,-10.8,;4.9,-.05,;4.9,1.52,;3.55,2.29,;2.2,1.51,;2.22,-.05,;3.57,-.82,;11.56,-.8,;12.89,-.03,;14.22,-.79,;14.22,-2.34,;12.89,-3.11,;11.56,-2.34,;12.88,-4.65,;11.55,-5.42,;14.22,-5.42,;11.39,-4.25,;15.55,-.02,;15.94,-1.52,;16.88,-.79,;15.55,1.52,)| Show InChI InChI=1S/C34H35F7N2O2/c35-28-8-6-22(7-9-28)23-12-16-43(17-13-23)29-10-14-32(15-11-29,25-4-2-1-3-5-25)31(45)42-30(21-44)24-18-26(33(36,37)38)20-27(19-24)34(39,40)41/h1-9,18-20,23,29-30,44H,10-17,21H2,(H,42,45)/t29-,30?,32- | 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 | 0.290 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1 |
Bioorg Med Chem Lett 12: 1755-8 (2002)
BindingDB Entry DOI: 10.7270/Q2SX6CKH |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50114933
(4-[4-(4-Fluoro-phenyl)-piperidin-1-yl]-1-phenyl-cy...)Show SMILES Fc1ccc(cc1)C1CCN(CC1)C1CCC(CC1)(C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1 |(6.21,-12.46,;6.21,-10.92,;4.86,-10.15,;4.86,-8.61,;6.21,-7.85,;7.54,-8.61,;7.54,-10.15,;6.21,-6.31,;7.54,-5.55,;7.54,-4.01,;6.21,-3.23,;4.88,-4.01,;4.88,-5.55,;6.21,-1.69,;4.88,-.93,;4.88,.62,;6.21,1.38,;7.54,.61,;7.54,-.93,;7.54,2.16,;7.54,3.7,;8.87,1.39,;10.2,2.16,;11.53,1.39,;12.86,2.16,;14.19,1.4,;14.22,-.15,;12.86,-.92,;11.53,-.15,;12.86,-2.46,;11.53,-3.23,;14.19,-3.23,;11.37,-2.05,;15.52,2.17,;15.52,3.71,;15.94,.68,;16.88,1.4,;4.88,2.15,;3.55,1.38,;2.2,2.15,;2.2,3.7,;3.53,4.48,;4.88,3.71,)| Show InChI InChI=1S/C33H33F7N2O/c34-28-8-6-23(7-9-28)24-12-16-42(17-13-24)29-10-14-31(15-11-29,25-4-2-1-3-5-25)30(43)41-21-22-18-26(32(35,36)37)20-27(19-22)33(38,39)40/h1-9,18-20,24,29H,10-17,21H2,(H,41,43) | 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 | 0.340 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1 |
Bioorg Med Chem Lett 12: 1755-8 (2002)
BindingDB Entry DOI: 10.7270/Q2SX6CKH |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50114937
(4-[4-(4-Fluoro-phenyl)-piperidin-1-yl]-1-phenyl-cy...)Show SMILES CC(NC(=O)[C@]1(CC[C@@H](CC1)N1CCC(CC1)c1ccc(F)cc1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:5.4,wD:8.11,(11.04,-4.44,;11.83,-5.77,;10.5,-6.54,;9.17,-5.77,;9.15,-4.23,;7.84,-6.56,;9.17,-7.33,;9.17,-8.87,;7.82,-9.62,;6.49,-8.87,;6.49,-7.31,;7.82,-11.16,;6.49,-11.95,;6.49,-13.49,;7.82,-14.24,;9.15,-13.49,;9.15,-11.95,;7.82,-15.78,;6.49,-16.55,;6.49,-18.09,;7.82,-18.86,;7.82,-20.4,;9.15,-18.08,;9.15,-16.55,;6.49,-5.79,;5.16,-6.56,;3.83,-5.79,;3.81,-4.23,;5.16,-3.46,;6.49,-4.23,;13.16,-6.54,;14.49,-5.77,;15.82,-6.54,;15.83,-8.08,;14.49,-8.85,;13.16,-8.08,;14.47,-10.39,;13.14,-11.16,;15.82,-11.16,;13,-9.99,;17.15,-5.77,;17.55,-7.26,;18.49,-6.53,;17.15,-4.23,)| Show InChI InChI=1S/C34H35F7N2O/c1-22(25-19-27(33(36,37)38)21-28(20-25)34(39,40)41)42-31(44)32(26-5-3-2-4-6-26)15-11-30(12-16-32)43-17-13-24(14-18-43)23-7-9-29(35)10-8-23/h2-10,19-22,24,30H,11-18H2,1H3,(H,42,44)/t22?,30-,32- | 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 | 0.350 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1 |
Bioorg Med Chem Lett 12: 1755-8 (2002)
BindingDB Entry DOI: 10.7270/Q2SX6CKH |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50114939
(2-(3,5-Bis-trifluoromethyl-phenyl)-N-{4-[4-(4-fluo...)Show SMILES OCC(C(=O)N[C@]1(CC[C@@H](CC1)N1CCC(CC1)c1ccc(F)cc1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:6.5,wD:9.12,(10.2,2.65,;9.45,1.3,;10.23,-.03,;8.9,-.8,;8.89,-2.34,;7.57,-.03,;6.24,-.8,;7.57,-1.59,;7.57,-3.11,;6.21,-3.88,;4.88,-3.11,;4.9,-1.57,;6.21,-5.42,;4.9,-6.19,;4.9,-7.73,;6.21,-8.5,;7.54,-7.73,;7.54,-6.19,;6.21,-10.04,;4.88,-10.81,;4.88,-12.35,;6.21,-13.12,;6.21,-14.66,;7.56,-12.33,;7.54,-10.81,;4.9,-.03,;4.9,1.51,;3.55,2.28,;2.2,1.51,;2.22,-.05,;3.57,-.8,;11.56,-.8,;12.89,-.03,;14.22,-.8,;14.22,-2.34,;12.89,-3.11,;11.56,-2.34,;12.88,-4.65,;11.55,-5.42,;14.22,-5.42,;11.39,-4.25,;15.55,-.03,;15.94,-1.5,;16.88,-.78,;15.55,1.51,)| Show InChI InChI=1S/C34H35F7N2O2/c35-28-8-6-22(7-9-28)23-12-16-43(17-13-23)29-10-14-32(15-11-29,25-4-2-1-3-5-25)42-31(45)30(21-44)24-18-26(33(36,37)38)20-27(19-24)34(39,40)41/h1-9,18-20,23,29-30,44H,10-17,21H2,(H,42,45)/t29-,30?,32- | 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 | 0.440 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1 |
Bioorg Med Chem Lett 12: 1755-8 (2002)
BindingDB Entry DOI: 10.7270/Q2SX6CKH |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50114949
(2-(3,5-Bis-trifluoromethyl-phenyl)-N-{4-[4-(4-fluo...)Show SMILES CC(C)(C(=O)N[C@]1(CC[C@@H](CC1)N1CCC(CC1)c1ccc(F)cc1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:6.5,wD:9.12,(9.45,2.17,;10.23,.83,;11.32,1.93,;8.9,.06,;8.89,-1.48,;7.57,.83,;6.24,.05,;7.57,-.72,;7.57,-2.26,;6.21,-3.02,;4.88,-2.26,;4.9,-.7,;6.21,-4.56,;4.9,-5.34,;4.9,-6.88,;6.21,-7.64,;7.54,-6.88,;7.54,-5.34,;6.21,-9.18,;4.88,-9.94,;4.88,-11.48,;6.21,-12.25,;6.21,-13.79,;7.56,-11.48,;7.54,-9.94,;4.9,.82,;4.9,2.38,;3.55,3.15,;2.2,2.37,;2.22,.82,;3.57,.05,;11.56,.06,;12.89,.83,;14.22,.07,;14.22,-1.48,;12.89,-2.25,;11.56,-1.48,;12.88,-3.79,;11.55,-4.56,;14.22,-4.56,;11.39,-3.38,;15.55,.84,;15.94,-.65,;16.88,.07,;15.55,2.38,)| Show InChI InChI=1S/C35H37F7N2O/c1-32(2,26-20-27(34(37,38)39)22-28(21-26)35(40,41)42)31(45)43-33(25-6-4-3-5-7-25)16-12-30(13-17-33)44-18-14-24(15-19-44)23-8-10-29(36)11-9-23/h3-11,20-22,24,30H,12-19H2,1-2H3,(H,43,45)/t30-,33- | 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 | 0.490 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1 |
Bioorg Med Chem Lett 12: 1755-8 (2002)
BindingDB Entry DOI: 10.7270/Q2SX6CKH |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50114940
(4-[4-(4-Fluoro-phenyl)-piperidin-1-yl]-1-phenyl-cy...)Show SMILES CC(C)(NC(=O)[C@]1(CC[C@@H](CC1)N1CCC(CC1)c1ccc(F)cc1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:6.5,wD:9.12,(9.45,2.17,;10.23,.83,;11.32,1.93,;8.9,.06,;7.57,.83,;7.56,2.37,;6.24,.05,;7.57,-.72,;7.57,-2.26,;6.21,-3.02,;4.88,-2.26,;4.9,-.7,;6.21,-4.56,;4.9,-5.34,;4.9,-6.88,;6.21,-7.64,;7.54,-6.88,;7.54,-5.34,;6.21,-9.18,;4.88,-9.94,;4.88,-11.48,;6.21,-12.25,;6.21,-13.79,;7.56,-11.48,;7.54,-9.94,;4.9,.82,;4.9,2.38,;3.55,3.15,;2.2,2.37,;2.22,.82,;3.57,.05,;11.56,.06,;12.89,.83,;14.22,.07,;14.22,-1.48,;12.89,-2.25,;11.56,-1.48,;12.88,-3.79,;11.55,-4.56,;14.22,-4.56,;11.39,-3.38,;15.55,.84,;15.94,-.65,;16.88,.07,;15.55,2.38,)| Show InChI InChI=1S/C35H37F7N2O/c1-32(2,26-20-27(34(37,38)39)22-28(21-26)35(40,41)42)43-31(45)33(25-6-4-3-5-7-25)16-12-30(13-17-33)44-18-14-24(15-19-44)23-8-10-29(36)11-9-23/h3-11,20-22,24,30H,12-19H2,1-2H3,(H,43,45)/t30-,33- | 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 | 0.620 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1 |
Bioorg Med Chem Lett 12: 1755-8 (2002)
BindingDB Entry DOI: 10.7270/Q2SX6CKH |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50114942
(2-(3,5-Bis-trifluoromethyl-phenyl)-N-{4-[4-(4-fluo...)Show SMILES CC(C(=O)N[C@]1(CC[C@@H](CC1)N1CCC(CC1)c1ccc(F)cc1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:5.4,wD:8.11,(9.45,2.17,;10.23,.83,;8.9,.06,;8.89,-1.48,;7.57,.83,;6.24,.05,;7.57,-.72,;7.57,-2.26,;6.21,-3.02,;4.88,-2.26,;4.9,-.7,;6.21,-4.56,;4.9,-5.34,;4.9,-6.88,;6.21,-7.64,;7.54,-6.88,;7.54,-5.34,;6.21,-9.18,;4.88,-9.94,;4.88,-11.48,;6.21,-12.25,;6.21,-13.79,;7.56,-11.48,;7.54,-9.94,;4.9,.82,;3.57,.05,;2.22,.82,;2.2,2.37,;3.55,3.15,;4.9,2.38,;11.56,.06,;12.89,.83,;14.22,.07,;14.22,-1.48,;12.89,-2.25,;11.56,-1.48,;12.88,-3.79,;11.55,-4.56,;14.22,-4.56,;11.39,-3.38,;15.55,.84,;15.94,-.65,;16.88,.07,;15.55,2.38,)| Show InChI InChI=1S/C34H35F7N2O/c1-22(25-19-27(33(36,37)38)21-28(20-25)34(39,40)41)31(44)42-32(26-5-3-2-4-6-26)15-11-30(12-16-32)43-17-13-24(14-18-43)23-7-9-29(35)10-8-23/h2-10,19-22,24,30H,11-18H2,1H3,(H,42,44)/t22?,30-,32- | 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 | 0.630 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1 |
Bioorg Med Chem Lett 12: 1755-8 (2002)
BindingDB Entry DOI: 10.7270/Q2SX6CKH |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50114938
(2-(3,5-Bis-trifluoromethyl-phenyl)-N-{4-[4-(4-fluo...)Show SMILES Fc1ccc(cc1)C1CCN(CC1)C1CCC(CC1)(NC(=O)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1 |(7.82,-20.4,;7.82,-18.86,;6.49,-18.09,;6.49,-16.55,;7.82,-15.78,;9.15,-16.55,;9.15,-18.08,;7.82,-14.24,;6.49,-13.49,;6.49,-11.95,;7.82,-11.16,;9.15,-11.95,;9.15,-13.49,;7.82,-9.62,;9.17,-8.87,;9.17,-7.33,;7.84,-6.56,;6.49,-7.31,;6.49,-8.87,;9.17,-5.77,;10.5,-6.54,;10.48,-8.08,;11.83,-5.77,;13.16,-6.54,;14.49,-5.77,;15.82,-6.54,;15.83,-8.08,;14.49,-8.85,;13.16,-8.08,;14.47,-10.39,;13.14,-11.16,;15.82,-11.16,;13,-9.99,;17.15,-5.77,;17.15,-4.23,;17.55,-7.26,;18.49,-6.53,;6.49,-5.79,;5.16,-6.56,;3.83,-5.79,;3.81,-4.23,;5.16,-3.46,;6.49,-4.23,)| Show InChI InChI=1S/C33H33F7N2O/c34-28-8-6-23(7-9-28)24-12-16-42(17-13-24)29-10-14-31(15-11-29,25-4-2-1-3-5-25)41-30(43)20-22-18-26(32(35,36)37)21-27(19-22)33(38,39)40/h1-9,18-19,21,24,29H,10-17,20H2,(H,41,43) | 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 | 0.700 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1 |
Bioorg Med Chem Lett 12: 1755-8 (2002)
BindingDB Entry DOI: 10.7270/Q2SX6CKH |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50114934
(2-(3,5-Bis-trifluoromethyl-phenyl)-2-{4-[4-(4-fluo...)Show SMILES OCC(OC[C@]1(CC[C@@H](CC1)N1CCC(CC1)c1ccc(F)cc1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:5.4,wD:8.11,(10.2,2.56,;9.43,1.23,;10.22,-.1,;8.89,-.87,;7.56,-.1,;6.23,-.89,;7.56,-1.66,;7.56,-3.2,;6.21,-3.95,;4.88,-3.2,;4.88,-1.64,;6.21,-5.49,;7.54,-6.28,;7.54,-7.82,;6.21,-8.57,;4.88,-7.82,;4.88,-6.28,;6.21,-10.11,;7.54,-10.88,;7.54,-12.42,;6.21,-13.19,;6.21,-14.73,;4.88,-12.42,;4.88,-10.88,;4.88,-.12,;3.55,-.89,;2.22,-.12,;2.2,1.44,;3.55,2.21,;4.88,1.44,;11.55,-.87,;12.88,-.1,;14.21,-.87,;14.22,-2.41,;12.88,-3.18,;11.55,-2.41,;12.86,-4.72,;11.53,-5.49,;14.21,-5.49,;11.39,-4.32,;15.54,-.1,;15.54,1.44,;15.94,-1.59,;16.88,-.87,)| Show InChI InChI=1S/C34H36F7NO2/c35-29-8-6-23(7-9-29)24-12-16-42(17-13-24)30-10-14-32(15-11-30,26-4-2-1-3-5-26)22-44-31(21-43)25-18-27(33(36,37)38)20-28(19-25)34(39,40)41/h1-9,18-20,24,30-31,43H,10-17,21-22H2/t30-,31?,32+ | 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 | 0.75 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1 |
Bioorg Med Chem Lett 12: 1755-8 (2002)
BindingDB Entry DOI: 10.7270/Q2SX6CKH |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50114937
(4-[4-(4-Fluoro-phenyl)-piperidin-1-yl]-1-phenyl-cy...)Show SMILES CC(NC(=O)[C@]1(CC[C@@H](CC1)N1CCC(CC1)c1ccc(F)cc1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:5.4,wD:8.11,(11.04,-4.44,;11.83,-5.77,;10.5,-6.54,;9.17,-5.77,;9.15,-4.23,;7.84,-6.56,;9.17,-7.33,;9.17,-8.87,;7.82,-9.62,;6.49,-8.87,;6.49,-7.31,;7.82,-11.16,;6.49,-11.95,;6.49,-13.49,;7.82,-14.24,;9.15,-13.49,;9.15,-11.95,;7.82,-15.78,;6.49,-16.55,;6.49,-18.09,;7.82,-18.86,;7.82,-20.4,;9.15,-18.08,;9.15,-16.55,;6.49,-5.79,;5.16,-6.56,;3.83,-5.79,;3.81,-4.23,;5.16,-3.46,;6.49,-4.23,;13.16,-6.54,;14.49,-5.77,;15.82,-6.54,;15.83,-8.08,;14.49,-8.85,;13.16,-8.08,;14.47,-10.39,;13.14,-11.16,;15.82,-11.16,;13,-9.99,;17.15,-5.77,;17.55,-7.26,;18.49,-6.53,;17.15,-4.23,)| Show InChI InChI=1S/C34H35F7N2O/c1-22(25-19-27(33(36,37)38)21-28(20-25)34(39,40)41)42-31(44)32(26-5-3-2-4-6-26)15-11-30(12-16-32)43-17-13-24(14-18-43)23-7-9-29(35)10-8-23/h2-10,19-22,24,30H,11-18H2,1H3,(H,42,44)/t22?,30-,32- | 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 | 0.770 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1 |
Bioorg Med Chem Lett 12: 1755-8 (2002)
BindingDB Entry DOI: 10.7270/Q2SX6CKH |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50114937
(4-[4-(4-Fluoro-phenyl)-piperidin-1-yl]-1-phenyl-cy...)Show SMILES CC(NC(=O)[C@]1(CC[C@@H](CC1)N1CCC(CC1)c1ccc(F)cc1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:5.4,wD:8.11,(11.04,-4.44,;11.83,-5.77,;10.5,-6.54,;9.17,-5.77,;9.15,-4.23,;7.84,-6.56,;9.17,-7.33,;9.17,-8.87,;7.82,-9.62,;6.49,-8.87,;6.49,-7.31,;7.82,-11.16,;6.49,-11.95,;6.49,-13.49,;7.82,-14.24,;9.15,-13.49,;9.15,-11.95,;7.82,-15.78,;6.49,-16.55,;6.49,-18.09,;7.82,-18.86,;7.82,-20.4,;9.15,-18.08,;9.15,-16.55,;6.49,-5.79,;5.16,-6.56,;3.83,-5.79,;3.81,-4.23,;5.16,-3.46,;6.49,-4.23,;13.16,-6.54,;14.49,-5.77,;15.82,-6.54,;15.83,-8.08,;14.49,-8.85,;13.16,-8.08,;14.47,-10.39,;13.14,-11.16,;15.82,-11.16,;13,-9.99,;17.15,-5.77,;17.55,-7.26,;18.49,-6.53,;17.15,-4.23,)| Show InChI InChI=1S/C34H35F7N2O/c1-22(25-19-27(33(36,37)38)21-28(20-25)34(39,40)41)42-31(44)32(26-5-3-2-4-6-26)15-11-30(12-16-32)43-17-13-24(14-18-43)23-7-9-29(35)10-8-23/h2-10,19-22,24,30H,11-18H2,1H3,(H,42,44)/t22?,30-,32- | 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 | 0.770 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1 |
Bioorg Med Chem Lett 12: 1755-8 (2002)
BindingDB Entry DOI: 10.7270/Q2SX6CKH |
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
| PubMed
| n/a | n/a | 0.950 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1 |
Bioorg Med Chem Lett 12: 1755-8 (2002)
BindingDB Entry DOI: 10.7270/Q2SX6CKH |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50114941
((3,5-Bis-trifluoromethyl-benzyl)-{4-[4-(4-fluoro-p...)Show SMILES Fc1ccc(cc1)C1CCN(CC1)C1CCC(CNCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)(CC1)c1ccccc1 |(7.82,-20.4,;7.82,-18.86,;9.15,-18.08,;9.15,-16.55,;7.82,-15.78,;6.49,-16.55,;6.49,-18.09,;7.82,-14.24,;6.49,-13.49,;6.49,-11.95,;7.82,-11.16,;9.15,-11.95,;9.15,-13.49,;7.82,-9.62,;9.17,-8.87,;9.17,-7.33,;7.84,-6.56,;9.17,-5.77,;10.5,-6.54,;11.83,-5.77,;13.16,-6.54,;14.49,-5.77,;15.82,-6.54,;15.83,-8.08,;14.49,-8.85,;13.16,-8.08,;14.47,-10.39,;13.14,-11.16,;15.82,-11.16,;13,-9.99,;17.15,-5.77,;17.15,-4.23,;17.55,-7.26,;18.49,-6.53,;6.49,-7.31,;6.49,-8.87,;6.49,-5.79,;5.16,-6.56,;3.83,-5.79,;3.81,-4.23,;5.16,-3.46,;6.49,-4.23,)| Show InChI InChI=1S/C33H35F7N2/c34-29-8-6-24(7-9-29)25-12-16-42(17-13-25)30-10-14-31(15-11-30,26-4-2-1-3-5-26)22-41-21-23-18-27(32(35,36)37)20-28(19-23)33(38,39)40/h1-9,18-20,25,30,41H,10-17,21-22H2 | 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 & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1 |
Bioorg Med Chem Lett 12: 1755-8 (2002)
BindingDB Entry DOI: 10.7270/Q2SX6CKH |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50114946
(4-[4-(4-Fluoro-phenyl)-piperidin-1-yl]-1-phenyl-cy...)Show SMILES Fc1ccc(cc1)C1CCN(CC1)C1CCC(CC1)(C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1 |(7.82,-20.4,;7.82,-18.86,;6.49,-18.09,;6.49,-16.55,;7.82,-15.78,;9.15,-16.55,;9.15,-18.08,;7.82,-14.24,;9.15,-13.49,;9.15,-11.95,;7.82,-11.16,;6.49,-11.95,;6.49,-13.49,;7.82,-9.62,;6.49,-8.87,;6.49,-7.31,;7.84,-6.56,;9.17,-7.33,;9.17,-8.87,;9.17,-5.77,;9.15,-4.23,;10.5,-6.54,;11.83,-5.77,;13.16,-6.54,;14.49,-5.77,;15.82,-6.54,;15.83,-8.08,;14.49,-8.85,;13.16,-8.08,;14.47,-10.39,;13.14,-11.16,;15.82,-11.16,;13,-9.99,;17.15,-5.77,;17.55,-7.26,;18.49,-6.53,;17.15,-4.23,;6.49,-5.79,;6.49,-4.23,;5.16,-3.46,;3.81,-4.23,;3.83,-5.79,;5.16,-6.56,)| Show InChI InChI=1S/C33H32F7NO2/c34-28-8-6-23(7-9-28)24-12-16-41(17-13-24)29-10-14-31(15-11-29,25-4-2-1-3-5-25)30(42)43-21-22-18-26(32(35,36)37)20-27(19-22)33(38,39)40/h1-9,18-20,24,29H,10-17,21H2 | 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 | 2.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1 |
Bioorg Med Chem Lett 12: 1755-8 (2002)
BindingDB Entry DOI: 10.7270/Q2SX6CKH |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50114935
(1-[4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-4-p...)Show SMILES Fc1ccc(cc1)C1CCN(CC1)C1CCC(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)(CC1)c1ccccc1 |(6.21,-13.79,;6.21,-12.25,;7.54,-11.46,;7.54,-9.94,;6.21,-9.17,;4.88,-9.94,;4.88,-11.48,;6.21,-7.63,;4.88,-6.87,;4.88,-5.33,;6.21,-4.55,;7.54,-5.33,;7.54,-6.87,;6.21,-3.01,;7.56,-2.25,;7.56,-.72,;6.23,.06,;7.56,.84,;8.89,.07,;10.22,.84,;11.55,.07,;12.88,.84,;14.21,.07,;14.22,-1.47,;12.88,-2.24,;11.55,-1.47,;12.86,-3.78,;11.53,-4.55,;14.21,-4.55,;11.39,-3.38,;15.54,.84,;15.54,2.38,;15.94,-.64,;16.88,.09,;4.88,-.7,;4.88,-2.25,;4.88,.83,;3.55,.06,;2.22,.82,;2.2,2.38,;3.55,3.15,;4.88,2.38,)| Show InChI InChI=1S/C33H34F7NO/c34-29-8-6-24(7-9-29)25-12-16-41(17-13-25)30-10-14-31(15-11-30,26-4-2-1-3-5-26)22-42-21-23-18-27(32(35,36)37)20-28(19-23)33(38,39)40/h1-9,18-20,25,30H,10-17,21-22H2 | 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 | 4.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1 |
Bioorg Med Chem Lett 12: 1755-8 (2002)
BindingDB Entry DOI: 10.7270/Q2SX6CKH |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50114936
(1-{4-[1-(3,5-Bis-trifluoromethyl-phenyl)-ethoxymet...)Show SMILES CC(OC[C@]1(CC[C@@H](CC1)N1CCC(CC1)c1ccc(F)cc1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:4.3,wD:7.10,(9.43,2.17,;10.22,.84,;8.89,.07,;7.56,.84,;6.23,.06,;7.56,-.72,;7.56,-2.25,;6.21,-3.01,;4.88,-2.25,;4.88,-.7,;6.21,-4.55,;7.54,-5.33,;7.54,-6.87,;6.21,-7.63,;4.88,-6.87,;4.88,-5.33,;6.21,-9.17,;7.54,-9.94,;7.54,-11.46,;6.21,-12.25,;6.21,-13.79,;4.88,-11.48,;4.88,-9.94,;4.88,.83,;4.88,2.38,;3.55,3.15,;2.2,2.38,;2.22,.82,;3.55,.06,;11.55,.07,;12.88,.84,;14.21,.07,;14.22,-1.47,;12.88,-2.24,;11.55,-1.47,;12.86,-3.78,;11.53,-4.55,;14.21,-4.55,;11.39,-3.38,;15.54,.84,;15.54,2.38,;15.94,-.64,;16.88,.09,)| Show InChI InChI=1S/C34H36F7NO/c1-23(26-19-28(33(36,37)38)21-29(20-26)34(39,40)41)43-22-32(27-5-3-2-4-6-27)15-11-31(12-16-32)42-17-13-25(14-18-42)24-7-9-30(35)10-8-24/h2-10,19-21,23,25,31H,11-18,22H2,1H3/t23?,31-,32+ | 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 | 5.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1 |
Bioorg Med Chem Lett 12: 1755-8 (2002)
BindingDB Entry DOI: 10.7270/Q2SX6CKH |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50114932
(CHEMBL301618 | N-{4-[4-(4-Fluoro-phenyl)-piperidin...)Show SMILES Fc1ccc(cc1)C1CCN(CC1)C1CCC(CNC(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)(CC1)c1ccccc1 |(6.21,-13.79,;6.21,-12.25,;4.88,-11.48,;4.88,-9.94,;6.21,-9.17,;7.54,-9.94,;7.54,-11.46,;6.21,-7.63,;4.88,-6.87,;4.88,-5.33,;6.21,-4.55,;7.54,-5.33,;7.54,-6.87,;6.21,-3.01,;7.56,-2.25,;7.56,-.72,;6.23,.06,;7.56,.84,;8.89,.07,;10.22,.84,;10.2,2.38,;11.55,.07,;12.88,.84,;14.21,.07,;14.22,-1.47,;12.88,-2.24,;11.55,-1.47,;12.86,-3.78,;11.53,-4.55,;14.21,-4.55,;11.39,-3.38,;15.54,.84,;15.94,-.64,;16.88,.09,;15.54,2.38,;4.88,-.7,;4.88,-2.25,;4.88,.83,;4.88,2.38,;3.55,3.15,;2.2,2.38,;2.22,.82,;3.55,.06,)| Show InChI InChI=1S/C33H33F7N2O/c34-28-8-6-22(7-9-28)23-12-16-42(17-13-23)29-10-14-31(15-11-29,25-4-2-1-3-5-25)21-41-30(43)24-18-26(32(35,36)37)20-27(19-24)33(38,39)40/h1-9,18-20,23,29H,10-17,21H2,(H,41,43) | 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 | 6.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1 |
Bioorg Med Chem Lett 12: 1755-8 (2002)
BindingDB Entry DOI: 10.7270/Q2SX6CKH |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50114948
(1-{4-[3-(3,5-Bis-trifluoromethyl-phenyl)-propyl]-4...)Show SMILES Fc1ccc(cc1)C1CCN(CC1)C1CCC(CCCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)(CC1)c1ccccc1 |(7.82,-20.4,;7.82,-18.86,;6.49,-18.09,;6.49,-16.55,;7.82,-15.78,;9.15,-16.55,;9.15,-18.08,;7.82,-14.24,;6.49,-13.49,;6.49,-11.95,;7.82,-11.16,;9.15,-11.95,;9.15,-13.49,;7.82,-9.62,;9.17,-8.87,;9.17,-7.33,;7.84,-6.56,;9.17,-5.77,;10.5,-6.54,;11.83,-5.77,;13.16,-6.54,;14.49,-5.77,;15.82,-6.54,;15.83,-8.08,;14.49,-8.85,;13.16,-8.08,;14.47,-10.39,;13.14,-11.16,;15.82,-11.16,;13,-9.99,;17.15,-5.77,;17.15,-4.23,;17.55,-7.26,;18.49,-6.53,;6.49,-7.31,;6.49,-8.87,;6.49,-5.79,;5.16,-6.56,;3.83,-5.79,;3.81,-4.23,;5.16,-3.46,;6.49,-4.23,)| Show InChI InChI=1S/C34H36F7N/c35-30-10-8-25(9-11-30)26-14-19-42(20-15-26)31-12-17-32(18-13-31,27-6-2-1-3-7-27)16-4-5-24-21-28(33(36,37)38)23-29(22-24)34(39,40)41/h1-3,6-11,21-23,26,31H,4-5,12-20H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| PubMed
| n/a | n/a | 40 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1 |
Bioorg Med Chem Lett 12: 1755-8 (2002)
BindingDB Entry DOI: 10.7270/Q2SX6CKH |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50114935
(1-[4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-4-p...)Show SMILES Fc1ccc(cc1)C1CCN(CC1)C1CCC(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)(CC1)c1ccccc1 |(6.21,-13.79,;6.21,-12.25,;7.54,-11.46,;7.54,-9.94,;6.21,-9.17,;4.88,-9.94,;4.88,-11.48,;6.21,-7.63,;4.88,-6.87,;4.88,-5.33,;6.21,-4.55,;7.54,-5.33,;7.54,-6.87,;6.21,-3.01,;7.56,-2.25,;7.56,-.72,;6.23,.06,;7.56,.84,;8.89,.07,;10.22,.84,;11.55,.07,;12.88,.84,;14.21,.07,;14.22,-1.47,;12.88,-2.24,;11.55,-1.47,;12.86,-3.78,;11.53,-4.55,;14.21,-4.55,;11.39,-3.38,;15.54,.84,;15.54,2.38,;15.94,-.64,;16.88,.09,;4.88,-.7,;4.88,-2.25,;4.88,.83,;3.55,.06,;2.22,.82,;2.2,2.38,;3.55,3.15,;4.88,2.38,)| Show InChI InChI=1S/C33H34F7NO/c34-29-8-6-24(7-9-29)25-12-16-41(17-13-25)30-10-14-31(15-11-30,26-4-2-1-3-5-26)22-42-21-23-18-27(32(35,36)37)20-28(19-23)33(38,39)40/h1-9,18-20,25,30H,10-17,21-22H2 | 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 | 59 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1 |
Bioorg Med Chem Lett 12: 1755-8 (2002)
BindingDB Entry DOI: 10.7270/Q2SX6CKH |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50114941
((3,5-Bis-trifluoromethyl-benzyl)-{4-[4-(4-fluoro-p...)Show SMILES Fc1ccc(cc1)C1CCN(CC1)C1CCC(CNCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)(CC1)c1ccccc1 |(7.82,-20.4,;7.82,-18.86,;9.15,-18.08,;9.15,-16.55,;7.82,-15.78,;6.49,-16.55,;6.49,-18.09,;7.82,-14.24,;6.49,-13.49,;6.49,-11.95,;7.82,-11.16,;9.15,-11.95,;9.15,-13.49,;7.82,-9.62,;9.17,-8.87,;9.17,-7.33,;7.84,-6.56,;9.17,-5.77,;10.5,-6.54,;11.83,-5.77,;13.16,-6.54,;14.49,-5.77,;15.82,-6.54,;15.83,-8.08,;14.49,-8.85,;13.16,-8.08,;14.47,-10.39,;13.14,-11.16,;15.82,-11.16,;13,-9.99,;17.15,-5.77,;17.15,-4.23,;17.55,-7.26,;18.49,-6.53,;6.49,-7.31,;6.49,-8.87,;6.49,-5.79,;5.16,-6.56,;3.83,-5.79,;3.81,-4.23,;5.16,-3.46,;6.49,-4.23,)| Show InChI InChI=1S/C33H35F7N2/c34-29-8-6-24(7-9-29)25-12-16-42(17-13-25)30-10-14-31(15-11-30,26-4-2-1-3-5-26)22-41-21-23-18-27(32(35,36)37)20-28(19-23)33(38,39)40/h1-9,18-20,25,30,41H,10-17,21-22H2 | 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 | 82 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1 |
Bioorg Med Chem Lett 12: 1755-8 (2002)
BindingDB Entry DOI: 10.7270/Q2SX6CKH |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50114938
(2-(3,5-Bis-trifluoromethyl-phenyl)-N-{4-[4-(4-fluo...)Show SMILES Fc1ccc(cc1)C1CCN(CC1)C1CCC(CC1)(NC(=O)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1 |(7.82,-20.4,;7.82,-18.86,;6.49,-18.09,;6.49,-16.55,;7.82,-15.78,;9.15,-16.55,;9.15,-18.08,;7.82,-14.24,;6.49,-13.49,;6.49,-11.95,;7.82,-11.16,;9.15,-11.95,;9.15,-13.49,;7.82,-9.62,;9.17,-8.87,;9.17,-7.33,;7.84,-6.56,;6.49,-7.31,;6.49,-8.87,;9.17,-5.77,;10.5,-6.54,;10.48,-8.08,;11.83,-5.77,;13.16,-6.54,;14.49,-5.77,;15.82,-6.54,;15.83,-8.08,;14.49,-8.85,;13.16,-8.08,;14.47,-10.39,;13.14,-11.16,;15.82,-11.16,;13,-9.99,;17.15,-5.77,;17.15,-4.23,;17.55,-7.26,;18.49,-6.53,;6.49,-5.79,;5.16,-6.56,;3.83,-5.79,;3.81,-4.23,;5.16,-3.46,;6.49,-4.23,)| Show InChI InChI=1S/C33H33F7N2O/c34-28-8-6-23(7-9-28)24-12-16-42(17-13-24)29-10-14-31(15-11-29,25-4-2-1-3-5-25)41-30(43)20-22-18-26(32(35,36)37)21-27(19-22)33(38,39)40/h1-9,18-19,21,24,29H,10-17,20H2,(H,41,43) | 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 | 85 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1 |
Bioorg Med Chem Lett 12: 1755-8 (2002)
BindingDB Entry DOI: 10.7270/Q2SX6CKH |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50114947
(3,5-Bis-trifluoromethyl-benzoic acid 4-[4-(4-fluor...)Show SMILES Fc1ccc(cc1)C1CCN(CC1)C1CCC(COC(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)(CC1)c1ccccc1 |(6.21,-13.79,;6.21,-12.25,;4.88,-11.48,;4.88,-9.94,;6.21,-9.17,;7.54,-9.94,;7.54,-11.46,;6.21,-7.63,;4.88,-6.87,;4.88,-5.33,;6.21,-4.55,;7.54,-5.33,;7.54,-6.87,;6.21,-3.01,;7.56,-2.25,;7.56,-.72,;6.23,.06,;7.56,.84,;8.89,.07,;10.22,.84,;10.2,2.38,;11.55,.07,;12.88,.84,;14.21,.07,;14.22,-1.47,;12.88,-2.24,;11.55,-1.47,;12.86,-3.78,;11.53,-4.55,;14.21,-4.55,;11.39,-3.38,;15.54,.84,;15.94,-.64,;16.88,.09,;15.54,2.38,;4.88,-.7,;4.88,-2.25,;4.88,.83,;4.88,2.38,;3.55,3.15,;2.2,2.38,;2.22,.82,;3.55,.06,)| Show InChI InChI=1S/C33H32F7NO2/c34-28-8-6-22(7-9-28)23-12-16-41(17-13-23)29-10-14-31(15-11-29,25-4-2-1-3-5-25)21-43-30(42)24-18-26(32(35,36)37)20-27(19-24)33(38,39)40/h1-9,18-20,23,29H,10-17,21H2 | 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 | 120 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1 |
Bioorg Med Chem Lett 12: 1755-8 (2002)
BindingDB Entry DOI: 10.7270/Q2SX6CKH |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50114945
(4-Phenyl-piperidine-4-carboxylic acid 3,5-bis-trif...)Show SMILES FC(F)(F)c1cc(CNC(=O)C2(CCNCC2)c2ccccc2)cc(c1)C(F)(F)F Show InChI InChI=1S/C21H20F6N2O/c22-20(23,24)16-10-14(11-17(12-16)21(25,26)27)13-29-18(30)19(6-8-28-9-7-19)15-4-2-1-3-5-15/h1-5,10-12,28H,6-9,13H2,(H,29,30) | 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 | 130 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1 |
Bioorg Med Chem Lett 12: 1755-8 (2002)
BindingDB Entry DOI: 10.7270/Q2SX6CKH |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50114946
(4-[4-(4-Fluoro-phenyl)-piperidin-1-yl]-1-phenyl-cy...)Show SMILES Fc1ccc(cc1)C1CCN(CC1)C1CCC(CC1)(C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1 |(7.82,-20.4,;7.82,-18.86,;6.49,-18.09,;6.49,-16.55,;7.82,-15.78,;9.15,-16.55,;9.15,-18.08,;7.82,-14.24,;9.15,-13.49,;9.15,-11.95,;7.82,-11.16,;6.49,-11.95,;6.49,-13.49,;7.82,-9.62,;6.49,-8.87,;6.49,-7.31,;7.84,-6.56,;9.17,-7.33,;9.17,-8.87,;9.17,-5.77,;9.15,-4.23,;10.5,-6.54,;11.83,-5.77,;13.16,-6.54,;14.49,-5.77,;15.82,-6.54,;15.83,-8.08,;14.49,-8.85,;13.16,-8.08,;14.47,-10.39,;13.14,-11.16,;15.82,-11.16,;13,-9.99,;17.15,-5.77,;17.55,-7.26,;18.49,-6.53,;17.15,-4.23,;6.49,-5.79,;6.49,-4.23,;5.16,-3.46,;3.81,-4.23,;3.83,-5.79,;5.16,-6.56,)| Show InChI InChI=1S/C33H32F7NO2/c34-28-8-6-23(7-9-28)24-12-16-41(17-13-24)29-10-14-31(15-11-29,25-4-2-1-3-5-25)30(42)43-21-22-18-26(32(35,36)37)20-27(19-22)33(38,39)40/h1-9,18-20,24,29H,10-17,21H2 | 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 | 140 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1 |
Bioorg Med Chem Lett 12: 1755-8 (2002)
BindingDB Entry DOI: 10.7270/Q2SX6CKH |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50114933
(4-[4-(4-Fluoro-phenyl)-piperidin-1-yl]-1-phenyl-cy...)Show SMILES Fc1ccc(cc1)C1CCN(CC1)C1CCC(CC1)(C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1 |(6.21,-12.46,;6.21,-10.92,;4.86,-10.15,;4.86,-8.61,;6.21,-7.85,;7.54,-8.61,;7.54,-10.15,;6.21,-6.31,;7.54,-5.55,;7.54,-4.01,;6.21,-3.23,;4.88,-4.01,;4.88,-5.55,;6.21,-1.69,;4.88,-.93,;4.88,.62,;6.21,1.38,;7.54,.61,;7.54,-.93,;7.54,2.16,;7.54,3.7,;8.87,1.39,;10.2,2.16,;11.53,1.39,;12.86,2.16,;14.19,1.4,;14.22,-.15,;12.86,-.92,;11.53,-.15,;12.86,-2.46,;11.53,-3.23,;14.19,-3.23,;11.37,-2.05,;15.52,2.17,;15.52,3.71,;15.94,.68,;16.88,1.4,;4.88,2.15,;3.55,1.38,;2.2,2.15,;2.2,3.7,;3.53,4.48,;4.88,3.71,)| Show InChI InChI=1S/C33H33F7N2O/c34-28-8-6-23(7-9-28)24-12-16-42(17-13-24)29-10-14-31(15-11-29,25-4-2-1-3-5-25)30(43)41-21-22-18-26(32(35,36)37)20-27(19-22)33(38,39)40/h1-9,18-20,24,29H,10-17,21H2,(H,41,43) | 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 | 150 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1 |
Bioorg Med Chem Lett 12: 1755-8 (2002)
BindingDB Entry DOI: 10.7270/Q2SX6CKH |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50114932
(CHEMBL301618 | N-{4-[4-(4-Fluoro-phenyl)-piperidin...)Show SMILES Fc1ccc(cc1)C1CCN(CC1)C1CCC(CNC(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)(CC1)c1ccccc1 |(6.21,-13.79,;6.21,-12.25,;4.88,-11.48,;4.88,-9.94,;6.21,-9.17,;7.54,-9.94,;7.54,-11.46,;6.21,-7.63,;4.88,-6.87,;4.88,-5.33,;6.21,-4.55,;7.54,-5.33,;7.54,-6.87,;6.21,-3.01,;7.56,-2.25,;7.56,-.72,;6.23,.06,;7.56,.84,;8.89,.07,;10.22,.84,;10.2,2.38,;11.55,.07,;12.88,.84,;14.21,.07,;14.22,-1.47,;12.88,-2.24,;11.55,-1.47,;12.86,-3.78,;11.53,-4.55,;14.21,-4.55,;11.39,-3.38,;15.54,.84,;15.94,-.64,;16.88,.09,;15.54,2.38,;4.88,-.7,;4.88,-2.25,;4.88,.83,;4.88,2.38,;3.55,3.15,;2.2,2.38,;2.22,.82,;3.55,.06,)| Show InChI InChI=1S/C33H33F7N2O/c34-28-8-6-22(7-9-28)23-12-16-42(17-13-23)29-10-14-31(15-11-29,25-4-2-1-3-5-25)21-41-30(43)24-18-26(32(35,36)37)20-27(19-24)33(38,39)40/h1-9,18-20,23,29H,10-17,21H2,(H,41,43) | 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 | 250 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1 |
Bioorg Med Chem Lett 12: 1755-8 (2002)
BindingDB Entry DOI: 10.7270/Q2SX6CKH |
More data for this
Ligand-Target Pair | |
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