Reaction Details Report a problem with these data
Target
GTPase KRas [G12C]
Ligand
BDBM591479
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:
BDBM591479
Synonyms:
US11566007, Example A157
Type:
Small organic molecule
Emp. Form.:
C54H70N8O7
Mol. Mass.:
943.183
SMILES:
CCn1c(c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3cc(C)cc(c3)-c3ccc1c2c3)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C1)C(=O)C#CCN(C)C)-c1cccnc1COC |r,wU:21.40,39.47,wD:13.18,47.51,(-9.76,-7.38,;-10.53,-6.05,;-9.76,-4.71,;-10.67,-3.47,;-9.76,-2.22,;-9.76,-.68,;-8.43,.09,;-6.94,.49,;-7.34,-1,;-8.28,1.92,;-6.95,2.69,;-6.95,4.23,;-8.28,5,;-5.62,5,;-5.62,6.54,;-4.28,7.31,;-2.95,6.54,;-2.95,5,;-4.28,4.23,;-1.62,4.23,;-.28,5,;-1.62,2.69,;-2.95,1.92,;-2.95,.38,;-1.62,-.39,;-1.62,-1.93,;-.28,-2.7,;-2.95,-2.7,;-4.28,-1.93,;-4.28,-.39,;-5.63,-2.7,;-5.63,-4.24,;-6.96,-5.01,;-8.3,-4.24,;-8.3,-2.7,;-6.96,-1.93,;-.28,1.92,;1.05,2.69,;1.05,4.23,;2.38,1.92,;2.38,.38,;1.05,-.39,;3.72,-.39,;3.72,2.69,;3.72,4.23,;5.05,1.92,;5.05,.38,;6.39,2.69,;7.85,2.21,;8.76,3.46,;7.85,4.7,;6.39,4.23,;8.25,6.19,;7.16,7.28,;9.74,6.59,;11.22,6.99,;12.71,7.38,;13.8,6.29,;15.29,6.69,;13.4,4.8,;-12.21,-3.47,;-12.98,-4.8,;-14.52,-4.8,;-15.29,-3.47,;-14.52,-2.13,;-12.98,-2.13,;-12.21,-.8,;-12.98,.53,;-12.21,1.87,)|
Structure:
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