Reaction Details Report a problem with these data
Target
GTPase KRas [G12C]
Ligand
BDBM591484
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:
BDBM591484
Synonyms:
US11566007, Example A162
Type:
Small organic molecule
Emp. Form.:
C55H72N8O8
Mol. Mass.:
973.209
SMILES:
CCn1c(c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3cc(O)cc(c3)-c3ccc1c2c3)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]1CCN(C1)C(=O)C#CC(C)(C)N(C)C)-c1cccnc1COC |r,wU:21.40,39.47,wD:13.18,47.51,(-11.46,-6.95,;-9.98,-6.55,;-9.58,-5.07,;-10.48,-3.82,;-9.58,-2.58,;-9.58,-1.04,;-8.24,-.27,;-6.76,.13,;-7.15,-1.35,;-8.1,1.56,;-6.76,2.33,;-6.76,3.87,;-8.1,4.64,;-5.43,4.64,;-5.43,6.18,;-4.1,6.95,;-2.76,6.18,;-2.76,4.64,;-4.1,3.87,;-1.43,3.87,;-.1,4.64,;-1.43,2.33,;-2.76,1.56,;-2.76,.02,;-1.43,-.75,;-1.43,-2.29,;-.1,-3.06,;-2.76,-3.06,;-4.1,-2.29,;-4.1,-.75,;-5.44,-3.05,;-5.44,-4.59,;-6.78,-5.36,;-8.11,-4.59,;-8.11,-3.05,;-6.78,-2.28,;-.1,1.56,;1.24,2.33,;1.24,3.87,;2.57,1.56,;2.57,.02,;1.24,-.75,;3.9,-.75,;3.9,2.33,;3.9,3.87,;5.24,1.56,;5.24,.02,;6.57,2.33,;6.57,3.87,;8.04,4.35,;8.94,3.1,;8.04,1.86,;10.48,3.1,;11.25,4.44,;11.25,1.77,;12.02,.44,;12.79,-.9,;12.02,-2.23,;11.3,-1.3,;14.33,-.9,;15.1,.44,;15.1,-2.23,;-12.02,-3.82,;-12.79,-5.15,;-14.33,-5.15,;-15.1,-3.82,;-14.33,-2.49,;-12.79,-2.49,;-12.02,-1.15,;-12.79,.18,;-14.33,.18,)|
Structure:
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