compound 6 [PMID: 34333981]   Click here for help

GtoPdb Ligand ID: 11893

Compound class: Synthetic organic
Comment: This is a tool compound that was identified as an inhibitor of the understudied kinase BMP2 inducible kinase (BMP2K) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 130.85
Molecular weight 532.09
XLogP 2.36
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Brc1cnc(nc1NCc1ccc(cc1)S(=O)(=O)N)Nc1cccc(c1)CN1CCOCC1
Isomeric SMILES NS(=O)(=O)c1ccc(CNc2nc(Nc3cccc(CN4CCOCC4)c3)ncc2Br)cc1
InChI InChI=1S/C22H25BrN6O3S/c23-20-14-26-22(27-18-3-1-2-17(12-18)15-29-8-10-32-11-9-29)28-21(20)25-13-16-4-6-19(7-5-16)33(24,30)31/h1-7,12,14H,8-11,13,15H2,(H2,24,30,31)(H2,25,26,27,28)
InChI Key RDROKTFULACVDQ-UHFFFAOYSA-N
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
BMP2 inducible kinase Hs Inhibitor Inhibition 7.4 pIC50 - 1
pIC50 7.4 (IC50 3.8x10-8 M) [1]
TANK binding kinase 1 Hs Inhibitor Inhibition 7.2 pIC50 - 1
pIC50 7.2 (IC50 6.6x10-8 M) [1]
tyrosine kinase 2 Hs Inhibitor Inhibition 7.2 pIC50 - 1
pIC50 7.2 (IC50 6.7x10-8 M) [1]
AP2 associated kinase 1 Hs Inhibitor Inhibition 7.1 pIC50 - 1
pIC50 7.1 (IC50 8x10-8 M) [1]
serine/threonine kinase 16 Hs Inhibitor Inhibition 7.1 pIC50 - 1
pIC50 7.1 (IC50 8.8x10-8 M) [1]