compound 31 [PMID: 20936789]   

GtoPdb Ligand ID: 8180

Compound class: Synthetic organic
Comment: Compound 31 is a derivative designed to aid the identification of structural elements of the binding pocket of NIMA-related kinase 2 (NEK2) which determine selectivity of inhibitor binding [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 120.03
Molecular weight 416.21
XLogP 2.67
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1cc(cc(c1OC)OC)c1cnc(c(n1)N1CCC(C(C1C)C)C(=O)O)N
Isomeric SMILES COc1cc(cc(c1OC)OC)c1cnc(c(n1)N1CC[C@H]([C@H]([C@H]1C)C)C(=O)O)N
InChI InChI=1S/C21H28N4O5/c1-11-12(2)25(7-6-14(11)21(26)27)20-19(22)23-10-15(24-20)13-8-16(28-3)18(30-5)17(9-13)29-4/h8-12,14H,6-7H2,1-5H3,(H2,22,23)(H,26,27)/t11-,12+,14+/m0/s1
InChI Key YPKLAWUGDWZBMV-OUCADQQQSA-N
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
NIMA related kinase 1 Hs Inhibitor Inhibition 6.8 pIC50 - 1
pIC50 6.8 (IC50 1.7x10-7 M) [1]
NIMA related kinase 2 Hs Inhibitor Inhibition 6.6 pIC50 - 1
pIC50 6.6 (IC50 2.3x10-7 M) [1]