Reaction Details Report a problem with these data
Target
GTPase KRas [G12C]
Ligand
BDBM591678
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:
BDBM591678
Synonyms:
US11566007, Example A357
Type:
Small organic molecule
Emp. Form.:
C57H72F5N9O7
Mol. Mass.:
1090.2297
SMILES:
CO[C@@H](C)c1ncc(cc1-c1c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3cc(cc(c3)-c3ccc(n1CC(F)(F)F)c2c3)C(F)F)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C1)C(=O)C=C)N1CCN(C)CC1 |r,wU:2.2,28.56,54.63,wD:20.26,62.67,(-11.13,1.95,;-9.59,1.95,;-8.82,.61,;-7.28,.61,;-9.59,-.72,;-11.13,-.72,;-11.9,-2.05,;-11.13,-3.39,;-9.59,-3.39,;-8.82,-2.05,;-7.28,-2.05,;-6.38,-.81,;-6.38,.73,;-5.04,1.5,;-3.95,.41,;-3.56,1.9,;-4.9,3.33,;-3.56,4.1,;-3.56,5.64,;-4.9,6.41,;-2.23,6.41,;-2.23,7.95,;-.9,8.72,;.44,7.95,;.44,6.41,;-.9,5.64,;1.77,5.64,;3.1,6.41,;1.77,4.1,;.44,3.33,;.44,1.79,;1.77,1.02,;1.77,-.53,;.43,-1.29,;-.9,-.52,;-.9,1.02,;-2.24,-1.28,;-2.24,-2.82,;-3.58,-3.59,;-4.91,-2.82,;-6.38,-3.3,;-6.78,-4.79,;-5.69,-5.88,;-6.08,-7.36,;-4.2,-5.48,;-4.6,-6.96,;-4.91,-1.28,;-3.58,-.51,;3.1,-1.3,;4.44,-.53,;3.1,-2.84,;3.1,3.33,;4.44,4.1,;4.44,5.64,;5.77,3.33,;5.77,1.79,;7.1,1.02,;4.44,1.02,;7.1,4.1,;7.1,5.64,;8.44,3.33,;8.44,1.79,;9.77,4.1,;11.24,3.63,;12.14,4.87,;11.24,6.12,;9.77,5.64,;11.64,7.6,;10.55,8.69,;13.12,8,;14.21,6.91,;-11.9,-4.72,;-13.44,-4.72,;-14.21,-6.05,;-13.44,-7.39,;-14.21,-8.72,;-11.9,-7.39,;-11.13,-6.05,)|
Structure:
Search PDB for entries with ligand similarity: