Reaction Details Report a problem with these data
Target
GTPase KRas [G12C]
Ligand
BDBM591701
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:
BDBM591701
Synonyms:
US11566007, Example A380
Type:
Small organic molecule
Emp. Form.:
C48H59F3N8O7S
Mol. Mass.:
949.092
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)N(C)C |r,wU:2.2,28.52,wD:20.26,(-12.14,2.6,;-12.91,1.27,;-12.14,-.06,;-10.6,-.06,;-12.91,-1.4,;-14.45,-1.4,;-15.22,-2.73,;-14.45,-4.07,;-12.91,-4.07,;-12.14,-2.73,;-10.6,-2.73,;-9.69,-1.49,;-9.69,.05,;-8.36,.82,;-7.02,.05,;-7.02,1.59,;-8.21,2.65,;-6.88,3.42,;-6.88,4.96,;-8.21,5.73,;-5.55,5.73,;-5.55,7.27,;-4.21,8.04,;-2.88,7.27,;-2.88,5.73,;-4.21,4.96,;-1.55,4.96,;-.21,5.73,;-1.55,3.42,;-2.88,2.65,;-2.88,1.11,;-4.25,.25,;-4.21,-1.2,;-2.34,-1.77,;-1.49,-.19,;-5.56,-1.96,;-5.56,-3.5,;-6.89,-4.27,;-8.23,-3.5,;-9.69,-3.98,;-10.09,-5.47,;-9,-6.55,;-9.4,-8.04,;-7.51,-6.16,;-7.91,-7.64,;-8.23,-1.96,;-6.89,-1.19,;-.21,2.65,;1.12,3.42,;1.12,4.96,;2.46,2.65,;3.79,3.42,;5.12,2.65,;6.46,3.42,;7.94,3.02,;8.34,4.51,;6.85,4.91,;9.68,5.28,;9.68,6.82,;11.01,4.51,;12.34,3.74,;13.68,2.97,;15.22,2.97,;14.45,4.3,;13.68,1.43,;15.01,.66,;12.34,.66,)|
Structure:
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