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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Substance-P receptor' and Ligand = 'BDBM50220132'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Substance-P receptor


(Homo sapiens (Human))
BDBM50220132
PNG
((3R,4S)-N-(3,5-bis(trifluoromethyl)benzyl)-1-(1-ac...)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)[C@H]1CN(C[C@@H]1c1ccc(F)cc1C)C(=O)C1CCN(CC1)C(C)=O
Show InChI InChI=1S/C30H32F7N3O3/c1-17-10-23(31)4-5-24(17)25-15-40(27(42)20-6-8-39(9-7-20)18(2)41)16-26(25)28(43)38(3)14-19-11-21(29(32,33)34)13-22(12-19)30(35,36)37/h4-5,10-13,20,25-26H,6-9,14-16H2,1-3H3/t25-,26+/m1/s1
PDB
MMDB

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PC cid
PC sid
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Similars

Article
PubMed
n/an/a 0.0500n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]SP from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 5310-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.028
BindingDB Entry DOI: 10.7270/Q2DR2V75
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50220132
PNG
((3R,4S)-N-(3,5-bis(trifluoromethyl)benzyl)-1-(1-ac...)
Show SMILES CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)[C@H]1CN(C[C@@H]1c1ccc(F)cc1C)C(=O)C1CCN(CC1)C(C)=O
Show InChI InChI=1S/C30H32F7N3O3/c1-17-10-23(31)4-5-24(17)25-15-40(27(42)20-6-8-39(9-7-20)18(2)41)16-26(25)28(43)38(3)14-19-11-21(29(32,33)34)13-22(12-19)30(35,36)37/h4-5,10-13,20,25-26H,6-9,14-16H2,1-3H3/t25-,26+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.210n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]SP from human NK1 receptor expressed in CHO cells in presence of 50% human serum


Bioorg Med Chem Lett 17: 5310-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.028
BindingDB Entry DOI: 10.7270/Q2DR2V75
More data for this
Ligand-Target Pair