Reaction Details Report a problem with these data
Target
GTPase KRas [G12V]
Ligand
BDBM591614
Substrate
n/a
Meas. Tech.
Biochemical Assay
IC50
55.0±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 [G12V]
Synonyms:
KRAS | KRAS2 | RASK2 | RASK_HUMAN
Type:
Enzyme Catalytic Domain
Mol. Mass.:
21698.18
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
189
Sequence:
MTEYKLVVVGAVGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQRVEDAFYTLVREIRQYRLKKISKEEKTPGCVKIKKCIIM
  
Inhibitor
Name:
BDBM591614
Synonyms:
US11566007, Example A292
Type:
Small organic molecule
Emp. Form.:
C56H74N8O8
Mol. Mass.:
987.2356
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)-c1cccnc1[C@H](C)OC |r,wU:21.40,39.47,68.75,wD:13.18,47.51,(-9.76,-8.13,;-10.53,-6.79,;-9.76,-5.46,;-10.67,-4.21,;-9.76,-2.97,;-9.76,-1.43,;-8.43,-.66,;-6.94,-.26,;-7.34,-1.75,;-8.28,1.17,;-6.95,1.94,;-6.95,3.48,;-8.28,4.25,;-5.62,4.25,;-5.62,5.79,;-4.28,6.56,;-2.95,5.79,;-2.95,4.25,;-4.28,3.48,;-1.62,3.48,;-.28,4.25,;-1.62,1.94,;-2.95,1.17,;-2.95,-.37,;-1.62,-1.14,;-1.62,-2.68,;-.28,-3.45,;-2.95,-3.45,;-4.28,-2.72,;-4.28,-1.14,;-5.63,-3.44,;-5.63,-4.98,;-6.96,-5.75,;-8.3,-4.98,;-8.3,-3.44,;-6.96,-2.67,;-.28,1.17,;1.05,1.94,;1.05,3.48,;2.38,1.17,;2.38,-.37,;3.72,-1.14,;1.05,-1.14,;3.72,1.94,;3.72,3.48,;5.05,1.17,;5.05,-.37,;6.39,1.94,;7.85,1.46,;8.76,2.71,;7.85,3.96,;6.39,3.48,;8.25,5.44,;7.16,6.53,;9.74,5.84,;11.22,6.24,;12.71,6.64,;12.31,8.13,;13.8,7.73,;13.8,5.55,;15.29,5.95,;13.4,4.06,;-12.21,-4.21,;-12.98,-5.55,;-14.52,-5.55,;-15.29,-4.21,;-14.52,-2.88,;-12.98,-2.88,;-12.21,-1.55,;-10.67,-1.55,;-12.98,-.21,;-14.52,-.21,)|
Structure:
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