Reaction Details Report a problem with these data
Target
GTPase NRas [G12C]
Ligand
BDBM591712
Substrate
n/a
Meas. Tech.
Biochemical Assay
IC50
<10.00±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:
BDBM591712
Synonyms:
US11566007, Example A391
Type:
Small organic molecule
Emp. Form.:
C59H78N8O7
Mol. Mass.:
1011.3
SMILES:
CCn1c(c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3cccc(c3)-c3ccc1c2c3)NC(=O)[C@H](C1CCCC1)N(C)C(=O)[C@@H]1CN(C[C@@H]1C)C(=O)C#CC(C)(C)N(C)C)-c1cccnc1[C@H](C)OC |r,wU:70.78,21.39,38.49,wD:13.18,48.53,52.59,(-9.76,-8.13,;-10.53,-6.79,;-9.76,-5.46,;-10.67,-4.21,;-9.76,-2.97,;-9.76,-1.43,;-8.43,-.66,;-7.34,-1.75,;-6.94,-.26,;-8.28,1.17,;-6.95,1.94,;-6.95,3.48,;-8.28,4.25,;-5.62,4.25,;-5.62,5.79,;-4.28,6.56,;-2.95,5.79,;-2.95,4.25,;-4.28,3.48,;-1.62,3.48,;-.28,4.25,;-1.62,1.94,;-2.95,1.17,;-2.95,-.37,;-1.62,-1.14,;-1.62,-2.68,;-2.95,-3.45,;-4.28,-2.68,;-4.28,-1.14,;-5.63,-3.44,;-5.63,-4.98,;-6.96,-5.75,;-8.3,-4.98,;-8.3,-3.44,;-6.96,-2.67,;-.28,1.17,;1.05,1.94,;1.05,3.48,;2.38,1.17,;2.38,-.37,;1.14,-1.27,;1.61,-2.74,;3.15,-2.74,;3.63,-1.27,;3.72,1.94,;3.72,3.48,;5.05,1.17,;5.05,-.37,;6.39,1.94,;6.39,3.48,;7.85,3.96,;8.76,2.71,;7.85,1.46,;8.62,.13,;8.25,5.44,;7.16,6.53,;9.74,5.84,;11.22,6.24,;12.71,6.64,;13.11,8.13,;11.62,7.73,;13.8,5.55,;15.29,5.95,;13.8,4.01,;-12.21,-4.21,;-12.98,-5.55,;-14.52,-5.55,;-15.29,-4.21,;-14.52,-2.88,;-12.98,-2.88,;-12.21,-1.55,;-10.67,-1.55,;-12.98,-.21,;-12.21,1.12,)|
Structure:
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