Reaction Details Report a problem with these data
Target
GTPase KRas [G12C]
Ligand
BDBM592037
Substrate
n/a
Meas. Tech.
Biochemical Assay
IC50
550±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:
BDBM592037
Synonyms:
US11566007, Example A717
Type:
Small organic molecule
Emp. Form.:
C57H75N9O7
Mol. Mass.:
998.2615
SMILES:
CCn1c(c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3cccc(c3)-c3ccc1c2c3)NC(=O)[C@H](C(C)C)N(C)C(=O)N1CCC11CN(C1)C(=O)C#CC(C)(C)N(C)C)-c1cccnc1C(C)OC |r,wU:21.39,38.46,wD:13.18,(-9.76,-7.3,;-10.85,-6.21,;-10.45,-4.72,;-11.36,-3.48,;-10.45,-2.23,;-10.45,-.69,;-9.12,.08,;-7.78,.85,;-7.78,-.69,;-8.97,1.91,;-7.64,2.68,;-7.64,4.22,;-8.97,4.99,;-6.3,4.99,;-6.3,6.53,;-4.97,7.3,;-3.64,6.53,;-3.64,4.99,;-4.97,4.22,;-2.3,4.22,;-.97,4.99,;-2.3,2.68,;-3.64,1.91,;-3.64,.37,;-2.3,-.4,;-2.3,-1.94,;-3.64,-2.71,;-4.98,-1.94,;-4.97,-.4,;-6.32,-2.71,;-6.32,-4.25,;-7.65,-5.02,;-8.99,-4.25,;-8.99,-2.71,;-7.65,-1.94,;-.97,1.91,;.36,2.68,;.36,4.22,;1.7,1.91,;1.7,.37,;.36,-.4,;3.03,-.4,;3.03,2.68,;3.03,4.22,;4.37,1.91,;4.37,.37,;5.7,2.68,;6.1,4.17,;7.58,3.77,;7.19,2.28,;6.79,.79,;8.28,.39,;8.67,1.88,;9.05,-.94,;8.28,-2.27,;10.59,-.94,;12.13,-.94,;13.67,-.94,;15,-.17,;13.67,.6,;14.44,-2.27,;15.98,-2.27,;13.67,-3.61,;-12.9,-3.48,;-13.67,-4.81,;-15.21,-4.81,;-15.98,-3.48,;-15.21,-2.14,;-13.67,-2.14,;-12.9,-.81,;-11.36,-.81,;-13.67,.52,;-12.68,1.7,)|
Structure:
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