Reaction Details Report a problem with these data
Target
GTPase KRas [G12C]
Ligand
BDBM591635
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 [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:
BDBM591635
Synonyms:
US11566007, Example A313
Type:
Small organic molecule
Emp. Form.:
C49H67BrN8O8
Mol. Mass.:
976.009
SMILES:
CCn1c(c2CC(C)(C)COC(=O)[C@@H]3CC(Br)CN(N3)C(=O)C(C[C@@H]3CN(CCO3)c3ccc1c2c3)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C1)C(=O)C=C)-c1cccnc1[C@H](C)OC |r,w:22.40,wU:39.47,62.69,24.30,wD:13.19,47.51,(-7.53,-8.01,;-8.3,-6.68,;-7.53,-5.34,;-8.44,-4.1,;-7.53,-2.85,;-7.53,-1.31,;-6.2,-.54,;-4.71,-.14,;-5.11,-1.63,;-6.05,1.29,;-4.72,2.06,;-4.72,3.6,;-6.05,4.37,;-3.39,4.37,;-3.39,5.91,;-2.05,6.68,;-2.82,8.01,;-.72,5.91,;-.72,4.37,;-2.05,3.6,;.61,3.6,;1.95,4.37,;.61,2.06,;-.72,1.29,;-.72,-.25,;-2.05,-1.02,;-2.05,-2.6,;-.72,-3.33,;.61,-2.56,;.61,-1.02,;-3.4,-3.33,;-3.4,-4.87,;-4.73,-5.64,;-6.07,-4.87,;-6.07,-3.33,;-4.73,-2.56,;1.95,1.29,;3.28,2.06,;3.28,3.6,;4.62,1.29,;4.62,-.25,;5.95,-1.02,;3.28,-1.02,;5.95,2.06,;5.95,3.6,;7.28,1.29,;7.28,-.25,;8.62,2.06,;10.08,1.58,;10.99,2.83,;10.08,4.07,;8.62,3.6,;10.48,5.56,;9.39,6.65,;11.97,5.96,;13.06,4.87,;-9.98,-4.1,;-10.75,-5.43,;-12.29,-5.43,;-13.06,-4.1,;-12.29,-2.76,;-10.75,-2.76,;-9.98,-1.43,;-8.44,-1.43,;-10.75,-.1,;-9.98,1.24,)|
Structure:
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