Reaction Details  Report a problem with these data
Target
GTPase KRas [G13C]
Ligand
BDBM592031
Substrate
n/a
Meas. Tech.
Biochemical Assay
IC50
55.0±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:
BDBM592031
Synonyms:
US11566007, Example A711
Type:
Small organic molecule
Emp. Form.:
C48H60F3N9O7S
Mol. Mass.:
964.106
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)[C@H](C(C)C)N(C)C(=O)N(C)C1CN(C1)C(=O)C=C |r,wU:28.52,2.2,50.59,wD:20.26,(-10.7,2.6,;-11.47,1.27,;-10.7,-.06,;-9.16,-.06,;-11.47,-1.4,;-13.01,-1.4,;-13.78,-2.73,;-13.01,-4.07,;-11.47,-4.07,;-10.7,-2.73,;-9.16,-2.73,;-8.26,-1.49,;-8.26,.05,;-6.92,.82,;-5.43,1.22,;-5.83,-.27,;-6.78,2.65,;-5.44,3.42,;-5.44,4.96,;-6.78,5.73,;-4.11,5.73,;-4.11,7.27,;-2.78,8.04,;-1.44,7.27,;-1.44,5.73,;-2.78,4.96,;-.11,4.96,;1.22,5.73,;-.11,3.42,;-1.44,2.65,;-1.44,1.11,;-2.78,.34,;-2.79,-1.19,;-1.44,-1.97,;-.11,.34,;-4.12,-1.96,;-4.12,-3.5,;-5.46,-4.27,;-6.79,-3.5,;-8.26,-3.98,;-8.65,-5.47,;-7.56,-6.55,;-6.08,-6.16,;-7.96,-8.04,;-6.48,-7.64,;-6.79,-1.96,;-5.46,-1.19,;1.22,2.65,;2.56,3.42,;2.56,4.96,;3.89,2.65,;3.89,1.11,;2.56,.34,;5.23,.34,;5.23,3.42,;5.23,4.96,;6.56,2.65,;6.56,1.11,;7.89,3.42,;7.89,4.96,;9.23,2.65,;9.63,1.16,;11.11,1.56,;10.71,3.05,;12.45,.79,;13.78,1.56,;12.45,-.75,;13.78,-1.52,)|
Structure:
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