Reaction Details Report a problem with these data
Target
GTPase KRas [Q61H]
Ligand
BDBM591947
Substrate
n/a
Meas. Tech.
Biochemical Assay
IC50
5500±n/a nM
Citation
 Koltun, ES; Cregg, J; Gill, AL; Buckl, A; Liu, Y Ras inhibitors US Patent  US11566007 Publication Date 1/31/2023 
Target
Name:
GTPase KRas [Q61H]
Synonyms:
KRAS | KRAS2 | RASK2 | RASK_HUMAN
Type:
Enzyme Catalytic Domain
Mol. Mass.:
21665.61
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
189
Sequence:
MTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGHEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQRVEDAFYTLVREIRQYRLKKISKEEKTPGCVKIKKCIIM
  
Inhibitor
Name:
BDBM591947
Synonyms:
US11566007, Example A627
Type:
Small organic molecule
Emp. Form.:
C48H61FN8O7S
Mol. Mass.:
913.111
SMILES:
CCn1c(c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3nc(cs3)-c3ccc1c2c3)NC(=O)[C@H](F)COC1CN(C1)C(=O)C#CC(C)(C)N(C)C)-c1cccnc1[C@H](C)OC |r,wU:21.38,37.42,61.68,wD:13.18,(-9.57,-7.3,;-10.65,-6.21,;-10.26,-4.72,;-11.16,-3.48,;-10.26,-2.23,;-10.26,-.69,;-8.92,.08,;-7.43,.48,;-7.59,-.69,;-8.78,1.91,;-7.44,2.68,;-7.44,4.22,;-8.78,4.99,;-6.11,4.99,;-6.11,6.53,;-4.78,7.3,;-3.44,6.53,;-3.44,4.99,;-4.78,4.22,;-2.11,4.22,;-.78,4.99,;-2.11,2.68,;-3.44,1.91,;-3.44,.37,;-4.78,-.4,;-4.79,-1.94,;-3.44,-2.71,;-2.11,-.4,;-6.12,-2.71,;-6.12,-4.25,;-7.46,-5.02,;-8.79,-4.25,;-8.79,-2.71,;-7.46,-1.94,;-.78,1.91,;.56,2.68,;.56,4.22,;1.89,1.91,;1.89,.37,;3.23,2.68,;4.56,1.91,;5.89,2.68,;7.38,2.28,;7.78,3.77,;6.29,4.17,;9.11,4.54,;9.11,6.08,;10.45,3.77,;11.78,3,;13.11,2.23,;12.34,.89,;13.88,.89,;14.45,3,;14.85,4.49,;15.78,2.23,;-12.7,-3.48,;-13.47,-4.81,;-15.01,-4.81,;-15.78,-3.48,;-15.01,-2.14,;-13.47,-2.14,;-12.7,-.81,;-11.16,-.81,;-13.47,.52,;-12.7,1.86,)|
Structure:
Search PDB for entries with ligand similarity: