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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 = 'BDBM50442980'   
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))
BDBM50442980
PNG
(CHEMBL3086281)
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](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r,w:4.4|
Show InChI InChI=1S/C57H77N15O12/c1-33(2)26-42(51(79)64-40(20-13-25-63-56(61)62-3)50(78)65-41(48(60)76)28-34-14-7-4-8-15-34)70-57(84)72-71-55(83)44(30-36-18-11-6-12-19-36)67-54(82)46(32-73)69-53(81)45(31-47(59)75)68-52(80)43(29-35-16-9-5-10-17-35)66-49(77)39(58)27-37-21-23-38(74)24-22-37/h4-12,14-19,21-24,33,39-46,73-74H,13,20,25-32,58H2,1-3H3,(H2,59,75)(H2,60,76)(H,64,79)(H,65,78)(H,66,77)(H,67,82)(H,68,80)(H,69,81)(H,71,83)(H3,61,62,63)(H2,70,72,84)/t39-,40+,41+,42+,43+,44+,45+,46+/m1/s1
Reactome pathway
KEGG

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.0860n/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