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BDBM50057323 CHEMBL3322647

SMILES: CCOC(=O)N1CCN(CC1)C(=O)[C@H](CCC(O)=O)NC(=O)c1cc(nc(n1)-c1ccccc1)C1CCC(O)CC1

InChI Key: InChIKey=YEZSTHHKFGWNPZ-VTLFHKLASA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50057323   
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
Purinergic receptor P2Y12


(Homo sapiens (Human))		BDBM50057323
PNG
(CHEMBL3322647)
Show SMILES CCOC(=O)N1CCN(CC1)C(=O)[C@H](CCC(O)=O)NC(=O)c1cc(nc(n1)-c1ccccc1)C1CCC(O)CC1 |r,wU:13.14,(-10.31,-9.62,;-8.99,-10.38,;-7.66,-9.61,;-6.32,-10.38,;-6.32,-11.92,;-4.98,-9.61,;-4.98,-8.07,;-3.66,-7.29,;-2.33,-8.07,;-2.33,-9.61,;-3.66,-10.37,;-.99,-7.3,;-.98,-5.76,;.35,-8.07,;.34,-9.61,;1.67,-10.39,;1.67,-11.93,;.34,-12.7,;3,-12.71,;1.68,-7.31,;3.02,-8.08,;3.01,-9.62,;4.35,-7.31,;4.35,-5.78,;5.68,-5.02,;7.02,-5.79,;7.01,-7.33,;5.68,-8.1,;8.34,-8.1,;8.33,-9.65,;9.66,-10.42,;10.99,-9.66,;11,-8.11,;9.66,-7.34,;5.68,-3.48,;7.02,-2.71,;7.02,-1.18,;5.69,-.4,;5.69,1.15,;4.35,-1.17,;4.35,-2.71,)|
Show InChI InChI=1S/C29H37N5O7/c1-2-41-29(40)34-16-14-33(15-17-34)28(39)22(12-13-25(36)37)32-27(38)24-18-23(19-8-10-21(35)11-9-19)30-26(31-24)20-6-4-3-5-7-20/h3-7,18-19,21-22,35H,2,8-17H2,1H3,(H,32,38)(H,36,37)/t19?,21?,22-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]-2-methyl-thio-adenosine 5'-diphosphate from human recombinant P2Y12 expressed in CHO cell membranes by scintillation counting me...

Bioorg Med Chem Lett 24: 4323-31 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.070
BindingDB Entry DOI: 10.7270/Q28C9XW4
More data for this
Ligand-Target Pair