LIMKi3   Click here for help

GtoPdb Ligand ID: 9839

Synonyms: BMS 5 | BMS-5 | LIMKi 3
Compound class: Synthetic organic
Comment: Potent LIM kinase inhibitor.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 87.53
Molecular weight 430.02
XLogP 3.92
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(C(C)C)Nc1ncc(s1)c1cc(nn1c1c(Cl)cccc1Cl)C(F)F
Isomeric SMILES O=C(C(C)C)Nc1ncc(s1)c1cc(nn1c1c(Cl)cccc1Cl)C(F)F
InChI InChI=1S/C17H14Cl2F2N4OS/c1-8(2)16(26)23-17-22-7-13(27-17)12-6-11(15(20)21)24-25(12)14-9(18)4-3-5-10(14)19/h3-8,15H,1-2H3,(H,22,23,26)
InChI Key IVUGBSGLHRJSSP-UHFFFAOYSA-N
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
LIM domain kinase 1 Hs Inhibitor Inhibition 8.1 pIC50 - 1-4
pIC50 8.1 (IC50 7x10-9 M) [1-4]
LIM domain kinase 2 Hs Inhibitor Inhibition 8.1 pIC50 - 1-4
pIC50 8.1 (IC50 8x10-9 M) [1-4]