Reaction Details Report a problem with these data
Target
Serine/threonine-protein kinase Chk1
Ligand
BDBM91930
Substrate
n/a
Meas. Tech.
ChEMBL_570759 (CHEMBL1026934)
Ki
398±n/a nM
Citation
 Brown, SP; Muchmore, SW Large-scale application of high-throughput molecular mechanics with Poisson-Boltzmann surface area for routine physics-based scoring of protein-ligand complexes. J Med Chem 52:3159-65 (2009) [PubMed]  Article 
Target
Name:
Serine/threonine-protein kinase Chk1
Synonyms:
CHEK1 | CHK1 | CHK1 checkpoint homolog | CHK1_HUMAN | Checkpoint kinase-1 (CHK1)
Type:
Enzyme Catalytic Domain
Mol. Mass.:
54443.02
Organism:
Homo sapiens (Human)
Description:
gi_166295192
Residue:
476
Sequence:
MAVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTSGGVSESPSGFSKHIQSNLDFSPVNSASSEENVKYSSSQPEPRTGLSLWDTSPSYIDKLVQGISFSQPTCPDHMLLNSQLLGTPGSSQNPWQRLVKRMTRFFTKLDADKSYQCLKETCEKLGYQWKKSCMNQVTISTTDRRNNKLIFKVNLLEMDDKILVDFRLSKGDGLEFKRHFLKIKGKLIDIVSSQKIWLPAT
  
Inhibitor
Name:
BDBM91930
Synonyms:
Chk1_62
Type:
n/a
Emp. Form.:
C23H25N3O4
Mol. Mass.:
407.4623
SMILES:
COC(=O)c1ccc(o1)-c1n[nH]c-2c1Cc1cc(CNC3CCC(O)CC3)ccc-21 |(-5.75,-10.61,;-5.72,-9.07,;-4.37,-8.33,;-3.05,-9.13,;-4.34,-6.79,;-5.56,-5.86,;-5.06,-4.41,;-3.52,-4.44,;-3.07,-5.91,;-2.59,-3.21,;-3.04,-1.74,;-1.77,-.86,;-.55,-1.78,;-1.05,-3.24,;.18,-4.17,;1.44,-3.29,;2.94,-3.64,;3.99,-2.51,;5.49,-2.86,;6.55,-1.74,;8.05,-2.09,;9.1,-.97,;10.6,-1.32,;11.05,-2.79,;12.54,-3.14,;9.99,-3.91,;8.49,-3.56,;3.55,-1.04,;2.05,-.69,;.99,-1.82,)|
Structure:
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