Structure of PDB 5h8b Chain A ligand 5Y2

Chemical information
2D
diagram
PDB Ligand ID5Y2
InChIInChI=1S/C19H19N7O/c1-11-3-4-15(7-16(11)22-12(2)27)23-17-8-18(24-14-5-6-14)26-19(25-17)13(9-20)10-21-26/h3-4,7-8,10,14,24H,5-6H2,1-2H3,(H,22,27)(H,23,25)
InChIKeyGDSQVLMYYCNAGP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1ccc(cc1NC(=O)C)Nc2cc(n3c(n2)c(cn3)C#N)NC4CC4
CACTVS 3.385CC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)ccc1C
FormulaC19 H19 N7 O
Name~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methyl-phenyl]ethanamide
ChEMBLCHEMBL2409175
DrugBank
ZINCZINC000096273295
3D structure
PDB5h8b Potent and Selective CK2 Kinase Inhibitors with Effects on Wnt Pathway Signaling in Vivo.
ChainA
Resolution2.55 Å
Residue
sequence
number		 417
3D
structure
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Interaction with protein receptor
Receptor chain Binding residues on receptor
(original residue number in PDB)		 Binding residues on receptor
(residue number reindexed from 1)		 Binding affinity
5h8b:A V53 V66 K68 I95 V116 N118 M163 I174 D175 V52 V65 K67 I94 V115 N117 M162 I173 D174 PDBbind-CN: -logKd/Ki=11.31,Kd=4.91pM
BindingDB: IC50=<3.0nM,Kd=4.9nM
External links