Reaction Details Report a problem with these data
Target
GTPase KRas [G12C]
Ligand
BDBM591913
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:
BDBM591913
Synonyms:
US11566007, Example A593
Type:
Small organic molecule
Emp. Form.:
C51H64F3N9O8S
Mol. Mass.:
1020.17
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)N1CC[C@]2(C1)CN(CCO2)C(=O)C=C |r,wU:28.52,2.2,50.59,wD:20.26,61.66,(-9.64,1.24,;-10.41,-.1,;-9.64,-1.43,;-8.1,-1.43,;-10.41,-2.76,;-11.95,-2.76,;-12.72,-4.1,;-11.95,-5.43,;-10.41,-5.43,;-9.64,-4.1,;-8.1,-4.1,;-7.2,-2.85,;-7.2,-1.31,;-5.87,-.54,;-4.38,-.14,;-4.78,-1.63,;-5.72,1.29,;-4.39,2.06,;-4.39,3.6,;-5.72,4.37,;-3.05,4.37,;-3.05,5.91,;-1.72,6.68,;-.39,5.91,;-.39,4.37,;-1.72,3.6,;.95,3.6,;2.28,4.37,;.95,2.06,;-.39,1.29,;-.39,-.25,;-1.72,-1.02,;-1.73,-2.56,;-.4,-3.33,;.64,-1.84,;-3.07,-3.33,;-3.07,-4.87,;-4.4,-5.64,;-5.73,-4.87,;-7.2,-5.34,;-7.6,-6.83,;-6.51,-7.92,;-5.02,-7.52,;-6.91,-9.41,;-5.42,-9.01,;-5.73,-3.33,;-4.4,-2.56,;2.28,1.29,;3.61,2.06,;3.61,3.6,;4.95,1.29,;4.95,-.25,;3.61,-1.02,;6.28,-1.02,;6.28,2.06,;6.28,3.6,;7.62,1.29,;7.62,-.25,;8.95,2.06,;10.41,1.58,;11.32,2.83,;10.41,4.07,;8.95,3.6,;9.64,5.41,;10.41,6.74,;11.95,6.74,;12.72,5.41,;11.95,4.07,;9.64,8.07,;10.41,9.41,;8.1,8.07,;7.33,6.74,)|
Structure:
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