Reaction Details Report a problem with these data
Target
GTPase KRas [G12V]
Ligand
BDBM591684
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 [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:
BDBM591684
Synonyms:
US11566007, Example A363
Type:
Small organic molecule
Emp. Form.:
C49H59F3N8O7S
Mol. Mass.:
961.102
SMILES:
CO[C@@H](C)c1ncccc1-c1c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3nc(cs3)-c3ccc(n1CC(F)(F)F)c2c3)NC(=O)CCOC1CN(C1)C(=O)C#CC(C)(C)N1CCC1 |r,wU:2.2,28.52,wD:20.26,(-12.98,2.6,;-13.75,1.27,;-12.98,-.06,;-11.44,-.06,;-13.75,-1.4,;-15.29,-1.4,;-16.06,-2.73,;-15.29,-4.07,;-13.75,-4.07,;-12.98,-2.73,;-11.44,-2.73,;-10.53,-1.49,;-10.53,.05,;-9.2,.82,;-7.86,.05,;-7.86,1.59,;-9.05,2.65,;-7.72,3.42,;-7.72,4.96,;-9.05,5.73,;-6.39,5.73,;-6.39,7.27,;-5.05,8.04,;-3.72,7.27,;-3.72,5.73,;-5.05,4.96,;-2.39,4.96,;-1.05,5.73,;-2.39,3.42,;-3.72,2.65,;-3.72,1.11,;-5.05,.34,;-5.05,-1.2,;-3.72,-1.97,;-2.61,-.32,;-6.4,-1.96,;-6.4,-3.5,;-7.73,-4.27,;-9.07,-3.5,;-10.53,-3.98,;-10.93,-5.47,;-9.84,-6.55,;-10.24,-8.04,;-8.35,-6.16,;-8.75,-7.64,;-9.07,-1.96,;-7.73,-1.19,;-1.05,2.65,;.28,3.42,;.28,4.96,;1.62,2.65,;2.95,3.42,;4.28,2.65,;5.62,3.42,;7.1,3.02,;7.5,4.51,;6.02,4.91,;8.84,5.28,;8.84,6.82,;10.17,4.51,;11.5,3.74,;12.84,2.97,;12.07,1.64,;13.61,1.64,;14.17,3.74,;15.66,3.34,;16.06,4.83,;14.57,5.23,)|
Structure:
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