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SMILES: CNC(=S)OC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NC3CCOC3)nc(Cl)nc12

InChI Key: InChIKey=RIKWQOXYQCYEDN-VVLOMEKLSA-N

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50138536   
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
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50138536
PNG
(CHEMBL358227 | Methyl-thiocarbamic acid (2R,3S,4R)...)
Show SMILES CNC(=S)OC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NC3CCOC3)nc(Cl)nc12
Show InChI InChI=1S/C16H21ClN6O5S/c1-18-16(29)27-5-8-10(24)11(25)14(28-8)23-6-19-9-12(20-7-2-3-26-4-7)21-15(17)22-13(9)23/h6-8,10-11,14,24-25H,2-5H2,1H3,(H,18,29)(H,20,21,22)/t7?,8-,10-,11-,14?/m1/s1
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 71n/an/an/an/an/an/an/an/a



CV Therapeutics

Curated by ChEMBL


Assay Description
Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]-CCPA as radioligand

Bioorg Med Chem Lett 14: 535-9 (2003)


BindingDB Entry DOI: 10.7270/Q2QZ29DN
More data for this
Ligand-Target Pair