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BDBM50392491 CHEMBL2152061

SMILES: CNC(N)=NCCCC[C@H](NC(=O)[C@H](CC(C)C)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](Cc1ccccc1)C(N)=O

InChI Key: InChIKey=VLSCMNGXTUOQTG-NSWSVTGLSA-N

Data: 1 EC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50392491   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/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))		BDBM50392491
PNG
(CHEMBL2152061)
Show SMILES CNC(N)=NCCCC[C@H](NC(=O)[C@H](CC(C)C)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](Cc1ccccc1)C(N)=O |r,w:4.4|
Show InChI InChI=1S/C65H87N17O14/c1-36(2)26-47(60(92)76-45(20-12-13-25-72-65(70)71-3)59(91)77-46(56(69)88)28-37-14-6-4-7-15-37)75-55(87)34-74-58(90)48(29-38-16-8-5-9-17-38)79-64(96)52(35-83)82-63(95)51(32-54(68)86)81-61(93)49(30-40-33-73-44-19-11-10-18-42(40)44)80-62(94)50(31-53(67)85)78-57(89)43(66)27-39-21-23-41(84)24-22-39/h4-11,14-19,21-24,33,36,43,45-52,73,83-84H,12-13,20,25-32,34-35,66H2,1-3H3,(H2,67,85)(H2,68,86)(H2,69,88)(H,74,90)(H,75,87)(H,76,92)(H,77,91)(H,78,89)(H,79,96)(H,80,94)(H,81,93)(H,82,95)(H3,70,71,72)/t43-,45-,46-,47-,48-,49-,50-,51-,52-/m0/s1
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PubMed
n/an/an/an/a 0.130n/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Agonist activity at human OT7T175 assessed as increase in intracellular calcium level by FLIPR assay

Bioorg Med Chem Lett 22: 6328-32 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.087
BindingDB Entry DOI: 10.7270/Q22F7PJT
More data for this
Ligand-Target Pair