Found 2 hits Enz. Inhib. hit(s) with Target = 'Substance-P receptor' and Ligand = 'BDBM50114946' 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)) | 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)) | 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 | |
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