Reaction Details  Report a problem with these data
Target
Serine/threonine-protein kinase PknB
Ligand
BDBM50293150
Substrate
n/a
Meas. Tech.
ChEMBL_2269370
Ki
420±n/a nM
Citation
 Wlodarchak, N; Feltenberger, JB; Ye, Z; Beczkiewicz, J; Procknow, R; Yan, G; King, TM; Golden, JE; Striker, R Engineering Selectivity for Reduced Toxicity of Bacterial Kinase Inhibitors Using Structure-Guided Medicinal Chemistry. ACS Med Chem Lett 12:228-235 (2021) [PubMed]
Target
Name:
Serine/threonine-protein kinase PknB
Synonyms:
PKNB_MYCTU | pknB
Type:
PROTEIN
Mol. Mass.:
66497.93
Organism:
Mycobacterium tuberculosis
Description:
ChEMBL_774233
Residue:
626
Sequence:
MTTPSHLSDRYELGEILGFGGMSEVHLARDLRLHRDVAVKVLRADLARDPSFYLRFRREAQNAAALNHPAIVAVYDTGEAETPAGPLPYIVMEYVDGVTLRDIVHTEGPMTPKRAIEVIADACQALNFSHQNGIIHRDVKPANIMISATNAVKVMDFGIARAIADSGNSVTQTAAVIGTAQYLSPEQARGDSVDARSDVYSLGCVLYEVLTGEPPFTGDSPVSVAYQHVREDPIPPSARHEGLSADLDAVVLKALAKNPENRYQTAAEMRADLVRVHNGEPPEAPKVLTDAERTSLLSSAAGNLSGPRTDPLPRQDLDDTDRDRSIGSVGRWVAVVAVLAVLTVVVTIAINTFGGITRDVQVPDVRGQSSADAIATLQNRGFKIRTLQKPDSTIPPDHVIGTDPAANTSVSAGDEITVNVSTGPEQREIPDVSTLTYAEAVKKLTAAGFGRFKQANSPSTPELVGKVIGTNPPANQTSAITNVVIIIVGSGPATKDIPDVAGQTVDVAQKNLNVYGFTKFSQASVDSPRPAGEVTGTNPPAGTTVPVDSVIELQVSKGNQFVMPDLSGMFWVDAEPRLRALGWTGMLDKGADVDAGGSQHNRVVYQNPPAGTGVNRDGIITLRFGQ
  
Inhibitor
Name:
BDBM50293150
Synonyms:
CHEMBL468963 | D3RKN_26 | GSK screening, 38 | N-(4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl)-4-(pyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine | TCMDC-138687
Type:
Small organic molecule
Emp. Form.:
C22H21F3N8
Mol. Mass.:
454.4509
SMILES:
CN1CCN(CC1)c1ccc(Nc2nccc(n2)-c2cnn3ncccc23)cc1C(F)(F)F
Structure:
Search PDB for entries with ligand similarity: