Reaction Details Report a problem with these data
Target
GTPase KRas [G13C]
Ligand
BDBM591429
Substrate
n/a
Meas. Tech.
Biochemical Assay
IC50
<10.00±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 [G13C]
Synonyms:
KRAS | KRAS2 | RASK2 | RASK_HUMAN
Type:
Enzyme Catalytic Domain
Mol. Mass.:
21702.19
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
189
Sequence:
MTEYKLVVVGAGCVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQRVEDAFYTLVREIRQYRLKKISKEEKTPGCVKIKKCIIM
  
Inhibitor
Name:
BDBM591429
Synonyms:
US11566007, Example A107
Type:
Small organic molecule
Emp. Form.:
C53H68N8O8
Mol. Mass.:
945.1558
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#CCN(C)C)-c1cnccc1COC |r,wU:21.40,39.47,wD:13.18,47.51,(-9.19,-6.78,;-9.96,-5.45,;-9.19,-4.11,;-10.1,-2.87,;-9.19,-1.62,;-9.19,-.08,;-7.86,.69,;-6.37,1.09,;-6.77,-.4,;-7.71,2.52,;-6.38,3.29,;-6.38,4.83,;-7.71,5.6,;-5.05,5.6,;-5.05,7.14,;-3.71,7.91,;-2.38,7.14,;-2.38,5.6,;-3.71,4.83,;-1.05,4.83,;.29,5.6,;-1.05,3.29,;-2.38,2.52,;-2.38,.98,;-1.05,.21,;-1.05,-1.33,;.29,-2.1,;-2.38,-2.1,;-3.71,-1.33,;-3.71,.21,;-5.06,-2.1,;-5.06,-3.64,;-6.39,-4.41,;-7.73,-3.64,;-7.73,-2.1,;-6.39,-1.33,;.29,2.52,;1.62,3.29,;1.62,4.83,;2.96,2.52,;2.96,.98,;4.29,.21,;1.62,.21,;4.29,3.29,;4.29,4.83,;5.62,2.52,;5.62,.98,;6.96,3.29,;8.42,2.81,;9.33,4.06,;8.42,5.31,;6.96,4.83,;8.82,6.79,;7.73,7.88,;10.31,7.19,;11.79,7.59,;13.28,7.99,;14.37,6.9,;13.97,5.41,;15.86,7.3,;-11.58,-3.26,;-12.94,-2.54,;-14.8,-2.79,;-15.86,-3.85,;-14.55,-4.58,;-12.7,-4.32,;-11.61,-5.41,;-12,-6.9,;-10.92,-7.99,)|
Structure:
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