Reaction Details Report a problem with these data
Target
GTPase NRas [G12C]
Ligand
BDBM592045
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 NRas [G12C]
Synonyms:
HRAS1 | NRAS | RASN_HUMAN
Type:
PROTEIN
Mol. Mass.:
21270.00
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
189
Sequence:
MTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNSKSFADINLYREQIKRVKDSDDVPMVLVGNKCDLPTRTVDTKQAHELAKSYGIPFIETSAKTRQGVEDAFYTLVREIRQYRMKKLNSSDDGTQGCMGLPCVVM
  
Inhibitor
Name:
BDBM592045
Synonyms:
US11566007, Example A725
Type:
Small organic molecule
Emp. Form.:
C49H58F4N6O7
Mol. Mass.:
919.0144
SMILES:
COC(C)c1ncccc1-c1c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3cc(F)cc(c3)-c3ccc(n1CC(F)(F)F)c2c3)NC(=O)[C@@H](COC1CN(C1)C(=O)C=C)C(C)C |r,wU:52.57,28.54,wD:20.26,(-10.48,2.25,;-11.47,1.07,;-10.7,-.26,;-9.16,-.26,;-11.47,-1.6,;-13.01,-1.6,;-13.78,-2.93,;-13.01,-4.27,;-11.47,-4.27,;-10.7,-2.93,;-9.16,-2.93,;-8.26,-1.69,;-8.26,-.15,;-6.92,.62,;-5.38,.62,;-6.15,-.71,;-6.78,2.45,;-5.44,3.22,;-5.44,4.76,;-6.78,5.53,;-4.11,5.53,;-4.11,7.07,;-2.78,7.84,;-1.44,7.07,;-1.44,5.53,;-2.78,4.76,;-.11,4.76,;1.22,5.53,;-.11,3.22,;-1.44,2.45,;-1.44,.91,;-.11,.14,;-.11,-1.4,;1.22,-2.17,;-1.46,-2.17,;-2.79,-1.39,;-2.78,.14,;-4.12,-2.16,;-4.12,-3.7,;-5.46,-4.47,;-6.79,-3.7,;-8.26,-4.18,;-8.73,-5.64,;-10.24,-5.96,;-10.56,-4.46,;-9.92,-7.47,;-11.74,-6.28,;-6.79,-2.16,;-5.46,-1.39,;1.22,2.45,;2.56,3.22,;2.56,4.76,;3.89,2.45,;5.23,3.22,;6.56,2.45,;7.89,3.22,;9.38,2.82,;9.78,4.31,;8.29,4.71,;11.11,5.08,;11.11,6.62,;12.45,4.31,;13.78,5.08,;3.89,.91,;2.56,.14,;5.23,.14,)|
Structure:
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