Reaction Details Report a problem with these data
Target
GTPase KRas [G12C]
Ligand
BDBM591948
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 [G12C]
Synonyms:
GTPase KRas (G12C) | KRAS | KRAS2 | RASK2 | RASK_HUMAN
Type:
Enzyme Catalytic Domain
Mol. Mass.:
21702.19
Organism:
Homo sapiens (Human)
Description:
P01116[G12C]
Residue:
189
Sequence:
MTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQRVEDAFYTLVREIRQYRLKKISKEEKTPGCVKIKKCIIM
  
Inhibitor
Name:
BDBM591948
Synonyms:
US11566007, Example A628
Type:
Small organic molecule
Emp. Form.:
C55H74F3N9O8
Mol. Mass.:
1046.2268
SMILES:
CO[C@@H](C)c1ncccc1-c1c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C[C@H]3CN(CCO3)c3ccc(n1CC(F)(F)F)c2c3)NC(=O)[C@H](C(C)C)N1CC[C@@]2(CCN(C2)C(=O)C#CC(C)(C)N(C)C)C1=O |r,wU:28.53,2.2,51.60,wD:20.26,30.37,58.79,(-12.79,2.4,;-13.56,1.07,;-12.79,-.26,;-11.25,-.26,;-13.56,-1.6,;-15.1,-1.6,;-15.87,-2.93,;-15.1,-4.27,;-13.56,-4.27,;-12.79,-2.93,;-11.25,-2.93,;-10.35,-1.69,;-10.35,-.15,;-9.02,.62,;-7.48,.62,;-8.25,-.71,;-8.87,2.45,;-7.54,3.22,;-7.54,4.76,;-8.87,5.53,;-6.2,5.53,;-6.2,7.07,;-4.87,7.84,;-3.54,7.07,;-3.54,5.53,;-4.87,4.76,;-2.2,4.76,;-.87,5.53,;-2.2,3.22,;-3.54,2.45,;-3.54,.91,;-4.87,.14,;-4.88,-1.39,;-3.54,-2.17,;-2.2,-1.4,;-2.2,.14,;-6.22,-2.16,;-6.22,-3.7,;-7.55,-4.47,;-8.88,-3.7,;-10.35,-4.18,;-10.82,-5.64,;-12.33,-5.96,;-12.65,-4.46,;-12.01,-7.47,;-13.84,-6.28,;-8.88,-2.16,;-7.55,-1.39,;-.87,2.45,;.46,3.22,;.46,4.76,;1.8,2.45,;1.8,.91,;.46,.14,;3.13,.14,;3.13,3.22,;3.13,4.76,;4.6,5.24,;5.5,3.99,;6.41,2.75,;7.87,3.22,;7.87,4.76,;6.41,5.24,;9.21,5.53,;9.21,7.07,;10.54,4.76,;11.87,3.99,;13.21,3.22,;12.44,1.89,;13.98,1.89,;14.54,3.99,;15.87,3.22,;14.54,5.53,;4.6,2.75,;5.37,1.41,)|
Structure:
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