Reaction Details Report a problem with these data
Target
GTPase NRas [Q61K]
Ligand
BDBM592044
Substrate
n/a
Meas. Tech.
Biochemical Assay
IC50
>10000±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 [Q61K]
Synonyms:
HRAS1 | NRAS | RASN_HUMAN
Type:
n/a
Mol. Mass.:
21224.96
Organism:
Homo sapiens (Human)
Description:
P01111[Q61K]
Residue:
189
Sequence:
MTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGKEEYSAMRDQYMRTGEGFLCVFAINNSKSFADINLYREQIKRVKDSDDVPMVLVGNKCDLPTRTVDTKQAHELAKSYGIPFIETSAKTRQGVEDAFYTLVREIRQYRMKKLNSSDDGTQGCMGLPCVVM
  
Inhibitor
Name:
BDBM592044
Synonyms:
US11566007, Example A724
Type:
Small organic molecule
Emp. Form.:
C53H67F3N8O7
Mol. Mass.:
985.1437
SMILES:
CO[C@@H](C)c1ncccc1-c1c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3cccc(c3)-c3ccc(n1CC(F)(F)F)c2n3)NC(=O)[C@@H](COC1CN(C1)C(=O)C#CC(C)(C)N(C)C)C(C)C |r,wU:51.56,28.53,2.2,wD:20.26,(-12.7,2.4,;-13.47,1.07,;-12.7,-.26,;-11.16,-.26,;-13.47,-1.6,;-15.01,-1.6,;-15.78,-2.93,;-15.01,-4.27,;-13.47,-4.27,;-12.7,-2.93,;-11.16,-2.93,;-10.26,-1.69,;-10.26,-.15,;-8.92,.62,;-7.38,.62,;-8.15,-.71,;-8.78,2.45,;-7.44,3.22,;-7.44,4.76,;-8.78,5.53,;-6.11,5.53,;-6.11,7.07,;-4.78,7.84,;-3.44,7.07,;-3.44,5.53,;-4.78,4.76,;-2.11,4.76,;-.78,5.53,;-2.11,3.22,;-3.44,2.45,;-3.44,.91,;-2.11,.14,;-2.11,-1.4,;-3.46,-2.17,;-4.79,-1.39,;-4.78,.14,;-6.12,-2.16,;-6.12,-3.7,;-7.46,-4.47,;-8.79,-3.7,;-10.26,-4.18,;-10.73,-5.64,;-12.24,-5.96,;-12.56,-4.46,;-11.92,-7.47,;-13.74,-6.28,;-8.79,-2.16,;-7.46,-1.39,;-.78,2.45,;.56,3.22,;.56,4.76,;1.89,2.45,;3.23,3.22,;4.56,2.45,;5.89,3.22,;7.38,2.82,;7.78,4.31,;6.29,4.71,;9.11,5.08,;9.11,6.62,;10.45,4.31,;11.78,3.54,;13.11,2.77,;12.34,1.44,;13.88,1.44,;14.45,3.54,;15.78,2.77,;14.45,5.08,;1.89,.91,;.56,.14,;3.23,.14,)|
Structure:
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