Reaction Details Report a problem with these data
Target
GTPase KRas [G12C]
Ligand
BDBM591978
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:
BDBM591978
Synonyms:
US11566007, Example A658
Type:
Small organic molecule
Emp. Form.:
C57H75FN8O7
Mol. Mass.:
1003.2532
SMILES:
CCn1c(c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3cc(CF)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)-c1cccnc1[C@H](C)OC |r,wU:21.41,69.76,40.48,48.52,wD:13.18,(-8.89,-8.14,;-9.98,-7.06,;-9.58,-5.57,;-10.48,-4.32,;-9.58,-3.08,;-9.58,-1.54,;-8.24,-.77,;-6.76,-.37,;-7.15,-1.85,;-8.1,1.06,;-6.76,1.83,;-6.76,3.37,;-8.1,4.14,;-5.43,4.14,;-5.43,5.68,;-4.1,6.45,;-2.76,5.68,;-2.76,4.14,;-4.1,3.37,;-1.43,3.37,;-.1,4.14,;-1.43,1.83,;-2.76,1.06,;-2.76,-.48,;-1.43,-1.25,;-1.43,-2.79,;-.1,-3.55,;1.24,-2.78,;-2.76,-3.56,;-4.11,-2.78,;-4.1,-1.25,;-5.44,-3.55,;-5.44,-5.09,;-6.78,-5.86,;-8.11,-5.09,;-8.11,-3.55,;-6.78,-2.78,;-.1,1.06,;1.24,1.83,;1.24,3.37,;2.57,1.06,;2.57,-.48,;3.9,-1.25,;1.24,-1.25,;3.9,1.83,;3.9,3.37,;5.24,1.06,;5.24,-.48,;6.57,1.83,;6.57,3.37,;8.04,3.85,;8.94,2.6,;8.04,1.36,;10.48,2.6,;11.25,1.27,;11.25,3.94,;12.02,5.27,;12.79,6.6,;11.46,7.37,;12.79,8.14,;14.33,6.6,;15.1,7.94,;15.1,5.27,;-12.02,-4.32,;-12.79,-5.66,;-14.33,-5.66,;-15.1,-4.32,;-14.33,-2.99,;-12.79,-2.99,;-12.02,-1.65,;-10.48,-1.65,;-12.79,-.32,;-12.02,1.01,)|
Structure:
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