Reaction Details Report a problem with these data
Target
GTPase KRas [G13D]
Ligand
BDBM591669
Substrate
n/a
Meas. Tech.
Biochemical Assay
IC50
>10000±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 [G13D]
Synonyms:
KRAS | KRAS2 | RASK2 | RASK_HUMAN
Type:
Enzyme Catalytic Domain
Mol. Mass.:
21713.12
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
189
Sequence:
MTEYKLVVVGAGDVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQRVEDAFYTLVREIRQYRLKKISKEEKTPGCVKIKKCIIM
  
Inhibitor
Name:
BDBM591669
Synonyms:
US11566007, Example A348
Type:
Small organic molecule
Emp. Form.:
C54H67F4N7O7
Mol. Mass.:
1002.1461
SMILES:
COC(C)c1ncccc1-c1c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3cc(F)cc(c3)-c3ccc(n1CC(F)(F)F)c2c3)NC(=O)[C@@H](COC1CN(C1)C(=O)C#CC(C)(C)N(C)C)C(C)C |r,wU:52.57,28.54,wD:20.26,(-11.81,2.42,;-12.8,1.24,;-12.03,-.1,;-10.49,-.1,;-12.8,-1.43,;-14.34,-1.43,;-15.11,-2.76,;-14.34,-4.1,;-12.8,-4.1,;-12.03,-2.76,;-10.49,-2.76,;-9.59,-1.52,;-9.59,.02,;-8.26,.79,;-6.72,.79,;-7.49,-.54,;-8.11,2.62,;-6.78,3.39,;-6.78,4.93,;-8.11,5.7,;-5.44,5.7,;-5.44,7.24,;-4.11,8.01,;-2.78,7.24,;-2.78,5.7,;-4.11,4.93,;-1.44,4.93,;-.11,5.7,;-1.44,3.39,;-2.78,2.62,;-2.78,1.08,;-1.44,.31,;-1.44,-1.23,;-.11,-2,;-2.78,-2,;-4.11,-1.27,;-4.11,.31,;-5.46,-1.99,;-5.46,-3.53,;-6.79,-4.3,;-8.12,-3.53,;-9.59,-4.01,;-10.06,-5.47,;-11.57,-5.79,;-11.89,-4.29,;-11.25,-7.3,;-13.08,-6.11,;-8.12,-1.99,;-6.79,-1.22,;-.11,2.62,;1.22,3.39,;1.22,4.93,;2.56,2.62,;3.89,3.39,;5.23,2.62,;6.56,3.39,;8.05,2.99,;8.45,4.48,;6.96,4.88,;9.78,5.25,;9.78,6.79,;11.11,4.48,;12.45,3.71,;13.78,2.94,;15.11,3.71,;13.78,4.48,;13.78,1.4,;15.11,.63,;12.45,.63,;2.56,1.08,;3.89,.31,;1.22,.31,)|
Structure:
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