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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 = 'BDBM50327383'   
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))
BDBM50327383
PNG
((1S,2R,5aS,7R,8aR,8bS)-2-((R)-1-(3,5-bis(trifluoro...)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H]([C@@H]3C[C@@](C)(O)C[C@@H]3C2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C27H26F7NO3/c1-13(15-7-16(26(29,30)31)9-17(8-15)27(32,33)34)38-21-12-35-23(22(21)14-3-5-18(28)6-4-14)19-10-25(2,37)11-20(19)24(35)36/h3-9,13,19-23,37H,10-12H2,1-2H3/t13-,19-,20+,21+,22-,23+,25-/m1/s1
PDB
MMDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.0660n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 5925-32 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.058
BindingDB Entry DOI: 10.7270/Q2668DFC
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50327383
PNG
((1S,2R,5aS,7R,8aR,8bS)-2-((R)-1-(3,5-bis(trifluoro...)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H]([C@@H]3C[C@@](C)(O)C[C@@H]3C2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C27H26F7NO3/c1-13(15-7-16(26(29,30)31)9-17(8-15)27(32,33)34)38-21-12-35-23(22(21)14-3-5-18(28)6-4-14)19-10-25(2,37)11-20(19)24(35)36/h3-9,13,19-23,37H,10-12H2,1-2H3/t13-,19-,20+,21+,22-,23+,25-/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 1.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


Bioorg Med Chem Lett 20: 5925-32 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.058
BindingDB Entry DOI: 10.7270/Q2668DFC
More data for this
Ligand-Target Pair