Reaction Details Report a problem with these data
Target
GTPase KRas [G12C]
Ligand
BDBM592047
Substrate
n/a
Meas. Tech.
Biochemical Assay
IC50
<10.00±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 [G12C]
Synonyms:
GTPase KRas (G12C) | KRAS | KRAS2 | RASK2 | RASK_HUMAN
Type:
Enzyme Catalytic Domain
Mol. Mass.:
21702.19
Organism:
Homo sapiens (Human)
Description:
P01116[G12C]
Residue:
189
Sequence:
MTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQRVEDAFYTLVREIRQYRLKKISKEEKTPGCVKIKKCIIM
  
Inhibitor
Name:
BDBM592047
Synonyms:
US11566007, Example A727
Type:
Small organic molecule
Emp. Form.:
C56H71F3N8O7
Mol. Mass.:
1025.2075
SMILES:
CO[C@@H](C)c1ncccc1-c1c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3cccc(c3)-c3ccc(n1CC(F)(F)F)c2c3)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C1)C(=O)C#CC(C)(C)N(C)C |r,wU:28.53,2.2,51.60,59.64,wD:20.26,(-12.02,1.56,;-12.79,.22,;-12.02,-1.11,;-10.48,-1.11,;-12.79,-2.44,;-14.33,-2.44,;-15.1,-3.78,;-14.33,-5.11,;-12.79,-5.11,;-12.02,-3.78,;-10.48,-3.78,;-9.58,-2.53,;-9.58,-.99,;-8.24,-.22,;-6.76,.18,;-7.15,-1.31,;-8.1,1.61,;-6.76,2.38,;-6.76,3.92,;-8.1,4.69,;-5.43,4.69,;-5.43,6.23,;-4.1,7,;-2.76,6.23,;-2.76,4.69,;-4.1,3.92,;-1.43,3.92,;-.1,4.69,;-1.43,2.38,;-2.76,1.61,;-2.76,.07,;-1.43,-.7,;-1.43,-2.24,;-2.78,-3.01,;-4.11,-2.24,;-4.1,-.7,;-5.44,-3.01,;-5.44,-4.55,;-6.78,-5.32,;-8.11,-4.55,;-9.58,-5.02,;-9.98,-6.51,;-8.89,-7.6,;-7.8,-8.69,;-7.8,-6.51,;-9.98,-8.69,;-8.11,-3.01,;-6.78,-2.24,;-.1,1.61,;1.24,2.38,;1.24,3.92,;2.57,1.61,;2.57,.07,;1.24,-.7,;3.9,-.7,;3.9,2.38,;3.9,3.92,;5.24,1.61,;5.24,.07,;6.57,2.38,;6.57,3.92,;8.04,4.39,;8.94,3.15,;8.04,1.9,;10.48,3.15,;11.25,1.81,;11.25,4.48,;12.02,5.81,;12.79,7.15,;12.79,8.69,;11.46,7.92,;14.33,7.15,;15.1,8.48,;15.1,5.81,)|
Structure:
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