Reaction Details Report a problem with these data
Target
GTPase KRas [G12S]
Ligand
BDBM592052
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 [G12S]
Synonyms:
KRAS | KRAS2 | RASK2 | RASK_HUMAN
Type:
Enzyme Catalytic Domain
Mol. Mass.:
21686.12
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
189
Sequence:
MTEYKLVVVGASGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQRVEDAFYTLVREIRQYRLKKISKEEKTPGCVKIKKCIIM
  
Inhibitor
Name:
BDBM592052
Synonyms:
US11566007, Example A732
Type:
Small organic molecule
Emp. Form.:
C48H62FN9O7S
Mol. Mass.:
928.125
SMILES:
CCn1c(c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3nc(cs3)-c3ccc1c2c3)NC(=O)[C@H](C(C)C)N(C)C(=O)N(C)C1CN(C1)C(=O)C(F)=C)-c1cccnc1[C@H](C)OC |r,wU:21.38,62.69,37.45,wD:13.18,(-7.56,-7.3,;-8.65,-6.21,;-8.26,-4.72,;-9.16,-3.48,;-8.26,-2.23,;-8.26,-.69,;-6.92,.08,;-5.43,.48,;-5.83,-1.01,;-6.78,1.91,;-5.44,2.68,;-5.44,4.22,;-6.78,4.99,;-4.11,4.99,;-4.11,6.53,;-2.78,7.3,;-1.44,6.53,;-1.44,4.99,;-2.78,4.22,;-.11,4.22,;1.22,4.99,;-.11,2.68,;-1.44,1.91,;-1.44,.37,;-2.78,-.4,;-2.79,-1.94,;-1.46,-2.71,;-.11,-.4,;-4.12,-2.71,;-4.12,-4.25,;-5.46,-5.02,;-6.79,-4.25,;-6.79,-2.71,;-5.46,-1.94,;1.22,1.91,;2.56,2.68,;2.56,4.22,;3.89,1.91,;3.89,.37,;2.56,-.4,;5.23,-.4,;5.23,2.68,;5.23,4.22,;6.56,1.91,;6.56,.37,;7.89,2.68,;7.89,4.22,;9.23,1.91,;9.63,.42,;11.11,.82,;10.71,2.31,;12.45,.05,;13.78,.82,;12.45,-1.49,;11.11,-2.26,;13.78,-2.26,;-10.7,-3.48,;-11.47,-4.81,;-13.01,-4.81,;-13.78,-3.48,;-13.01,-2.14,;-11.47,-2.14,;-10.7,-.81,;-9.16,-.81,;-11.47,.52,;-13.01,.52,)|
Structure:
Search PDB for entries with ligand similarity: