Reaction Details Report a problem with these data
Target
GTPase KRas [Q61H]
Ligand
BDBM591458
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 [Q61H]
Synonyms:
KRAS | KRAS2 | RASK2 | RASK_HUMAN
Type:
Enzyme Catalytic Domain
Mol. Mass.:
21665.61
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
189
Sequence:
MTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGHEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQRVEDAFYTLVREIRQYRLKKISKEEKTPGCVKIKKCIIM
  
Inhibitor
Name:
BDBM591458
Synonyms:
US11566007, Example A136
Type:
Small organic molecule
Emp. Form.:
C49H62N8O7
Mol. Mass.:
875.066
SMILES:
CCn1c(c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3cc(ccn3)-c3ccc1c2c3)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C1)C(=O)C=C)-c1cccnc1COC |r,wU:21.39,38.46,wD:13.18,46.50,(-7.19,-7.73,;-7.96,-6.4,;-7.19,-5.06,;-8.09,-3.82,;-7.19,-2.57,;-7.19,-1.03,;-5.85,-.26,;-4.37,.14,;-4.76,-1.35,;-5.71,1.57,;-4.37,2.34,;-4.37,3.88,;-5.71,4.65,;-3.04,4.65,;-3.04,6.19,;-1.71,6.96,;-.37,6.19,;-.37,4.65,;-1.71,3.88,;.96,3.88,;2.29,4.65,;.96,2.34,;-.37,1.57,;-.37,.03,;-1.71,-.74,;-1.71,-2.28,;-.37,-3.05,;.96,-2.28,;.96,-.74,;-3.05,-3.05,;-3.05,-4.59,;-4.39,-5.36,;-5.72,-4.59,;-5.72,-3.05,;-4.39,-2.28,;2.29,1.57,;3.63,2.34,;3.63,3.88,;4.96,1.57,;4.96,.03,;3.63,-.74,;6.29,-.74,;6.29,2.34,;6.29,3.88,;7.63,1.57,;7.63,.03,;8.96,2.34,;10.43,1.86,;11.33,3.11,;10.43,4.36,;8.96,3.88,;10.83,5.84,;9.74,6.93,;12.31,6.24,;12.71,7.73,;-9.63,-3.82,;-10.4,-5.15,;-11.94,-5.15,;-12.71,-3.82,;-11.94,-2.48,;-10.4,-2.48,;-9.63,-1.15,;-10.4,.19,;-11.94,.19,)|
Structure:
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