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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 = 'BDBM50442966'   
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))
BDBM50442966
PNG
(CHEMBL3087927)
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](Cc1cnc[nH]1)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/C65H85N19O13/c1-36(2)25-48(58(91)75-46(19-12-24-72-64(69)70-3)57(90)76-47(55(68)88)27-37-13-6-4-7-14-37)82-65(97)84-83-63(96)49(28-38-15-8-5-9-16-38)78-62(95)53(34-85)81-61(94)52(31-54(67)87)80-59(92)50(29-40-32-73-45-18-11-10-17-43(40)45)79-60(93)51(30-41-33-71-35-74-41)77-56(89)44(66)26-39-20-22-42(86)23-21-39/h4-11,13-18,20-23,32-33,35-36,44,46-53,73,85-86H,12,19,24-31,34,66H2,1-3H3,(H2,67,87)(H2,68,88)(H,71,74)(H,75,91)(H,76,90)(H,77,89)(H,78,95)(H,79,93)(H,80,92)(H,81,94)(H,83,96)(H3,69,70,72)(H2,82,84,97)/t44-,46+,47+,48+,49+,50+,51-,52+,53+/m1/s1
Reactome pathway
KEGG

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.0330n/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