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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 = 'BDBM50327388'   
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))
BDBM50327388
PNG
((1S,2R,5aS,7R,8aR,8bS)-7-amino-2-((R)-1-(3,5-bis(t...)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H]([C@@H]3C[C@@H](N)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/C26H25F7N2O2/c1-12(14-6-15(25(28,29)30)8-16(7-14)26(31,32)33)37-21-11-35-23(19-9-18(34)10-20(19)24(35)36)22(21)13-2-4-17(27)5-3-13/h2-8,12,18-23H,9-11,34H2,1H3/t12-,18-,19-,20+,21+,22-,23+/m1/s1
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.110n/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))
BDBM50327388
PNG
((1S,2R,5aS,7R,8aR,8bS)-7-amino-2-((R)-1-(3,5-bis(t...)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H]([C@@H]3C[C@@H](N)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/C26H25F7N2O2/c1-12(14-6-15(25(28,29)30)8-16(7-14)26(31,32)33)37-21-11-35-23(19-9-18(34)10-20(19)24(35)36)22(21)13-2-4-17(27)5-3-13/h2-8,12,18-23H,9-11,34H2,1H3/t12-,18-,19-,20+,21+,22-,23+/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 1n/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