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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Substance-P receptor' and Ligand = 'BDBM50439325'   
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))
BDBM50439325
PNG
(CHEMBL2419538)
Show SMILES CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NC1(CCCC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C60H71F6N9O10S/c1-34(2)24-47(53(80)73-49(29-39-31-68-45-15-9-8-14-43(39)45)56(83)85-33-38-25-40(59(61,62)63)30-41(26-38)60(64,65)66)74-57(84)58(21-10-11-22-58)75-55(82)46(20-23-86-4)72-54(81)48(28-36-12-6-5-7-13-36)71-50(77)32-69-51(78)35(3)70-52(79)44(67)27-37-16-18-42(76)19-17-37/h5-9,12-19,25-26,30-31,34-35,44,46-49,68,76H,10-11,20-24,27-29,32-33,67H2,1-4H3,(H,69,78)(H,70,79)(H,71,77)(H,72,81)(H,73,80)(H,74,84)(H,75,82)/t35-,44+,46+,47+,48+,49+/m1/s1
PDB
MMDB

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PC cid
PC sid
UniChem
Article
PubMed
0.0660n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 23: 4975-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.065
BindingDB Entry DOI: 10.7270/Q2222W64
More data for this
Ligand-Target Pair