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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Neurokinin 1 receptor' and Ligand = 'BDBM50439330'   
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
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50439330
PNG
(CHEMBL2419541)
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)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C48H51F6N7O8S/c1-27(58-43(65)36(55)20-29-12-14-34(62)15-13-29)42(64)57-25-41(63)59-39(21-28-8-4-3-5-9-28)45(67)60-38(16-17-70-2)44(66)61-40(22-31-24-56-37-11-7-6-10-35(31)37)46(68)69-26-30-18-32(47(49,50)51)23-33(19-30)48(52,53)54/h3-15,18-19,23-24,27,36,38-40,56,62H,16-17,20-22,25-26,55H2,1-2H3,(H,57,64)(H,58,65)(H,59,63)(H,60,67)(H,61,66)/t27-,36+,38+,39+,40+/m1/s1
PDB
MMDB

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PC cid
PC sid
UniChem
Article
PubMed
0.290n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]substance P from rat 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