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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'G-protein Coupled Receptor 54' and Ligand = 'BDBM50442979'   
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
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM50442979
PNG
(CHEMBL3086286)
Show SMILES CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)Cc1cccnc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,w:4.4|
Show InChI InChI=1S/C58H77N17O11/c1-33(2)24-43(52(81)67-41(21-13-23-65-57(62)63-3)51(80)68-42(49(61)78)26-34-14-6-4-7-15-34)73-58(86)75-74-56(85)44(27-35-16-8-5-9-17-35)70-55(84)47(32-76)72-54(83)46(29-48(60)77)71-53(82)45(28-37-31-66-40-20-11-10-19-38(37)40)69-50(79)39(59)25-36-18-12-22-64-30-36/h4-12,14-20,22,30-31,33,39,41-47,66,76H,13,21,23-29,32,59H2,1-3H3,(H2,60,77)(H2,61,78)(H,67,81)(H,68,80)(H,69,79)(H,70,84)(H,71,82)(H,72,83)(H,74,85)(H3,62,63,65)(H2,73,75,86)/t39-,41+,42+,43+,44+,45+,46+,47+/m1/s1
Reactome pathway
KEGG

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.110n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Binding affinity to human KISS1R expressed in CHO cell membranes


J Med Chem 56: 8298-307 (2013)


Article DOI: 10.1021/jm401056w
More data for this
Ligand-Target Pair