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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'G-protein Coupled Receptor 54' and Ligand = 'BDBM50045514'   
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))
BDBM50045514
PNG
(CHEMBL3315315)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=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](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O |r|
Show InChI InChI=1/C65H84N18O14/c1-34(2)23-47(60(93)77-45(17-10-22-72-65(70)71)59(92)78-46(56(69)89)26-37-30-73-43-15-8-6-13-40(37)43)76-55(88)32-75-58(91)48(25-35-11-4-3-5-12-35)80-64(97)52(33-84)83-63(96)51(29-54(68)87)82-61(94)49(27-38-31-74-44-16-9-7-14-41(38)44)81-62(95)50(28-53(67)86)79-57(90)42(66)24-36-18-20-39(85)21-19-36/h3-9,11-16,18-21,30-31,34,42,45-52,73-74,84-85H,10,17,22-29,32-33,66H2,1-2H3,(H2,67,86)(H2,68,87)(H2,69,89)(H,75,91)(H,76,88)(H,77,93)(H,78,92)(H,79,90)(H,80,97)(H,81,95)(H,82,94)(H,83,96)(H4,70,71,72)/t42-,45-,46-,47-,48-,49-,50-,51-,52-/s2
Reactome pathway
KEGG

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
0.0260n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Displacement of radioligand from human KISS1R transfected in CHO cells


J Med Chem 57: 6105-15 (2014)


Article DOI: 10.1021/jm5005489
More data for this
Ligand-Target Pair
G-protein Coupled Receptor 54


(Homo sapiens (Human))
BDBM50045514
PNG
(CHEMBL3315315)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=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](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O |r|
Show InChI InChI=1/C65H84N18O14/c1-34(2)23-47(60(93)77-45(17-10-22-72-65(70)71)59(92)78-46(56(69)89)26-37-30-73-43-15-8-6-13-40(37)43)76-55(88)32-75-58(91)48(25-35-11-4-3-5-12-35)80-64(97)52(33-84)83-63(96)51(29-54(68)87)82-61(94)49(27-38-31-74-44-16-9-7-14-41(38)44)81-62(95)50(28-53(67)86)79-57(90)42(66)24-36-18-20-39(85)21-19-36/h3-9,11-16,18-21,30-31,34,42,45-52,73-74,84-85H,10,17,22-29,32-33,66H2,1-2H3,(H2,67,86)(H2,68,87)(H2,69,89)(H,75,91)(H,76,88)(H,77,93)(H,78,92)(H,79,90)(H,80,97)(H,81,95)(H,82,94)(H,83,96)(H4,70,71,72)/t42-,45-,46-,47-,48-,49-,50-,51-,52-/s2
Reactome pathway
KEGG

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 0.440n/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at human KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay


J Med Chem 57: 6105-15 (2014)


Article DOI: 10.1021/jm5005489
More data for this
Ligand-Target Pair