Reaction Details Report a problem with these data
Target
GTPase NRas [Q61K]
Ligand
BDBM591964
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:
BDBM591964
Synonyms:
US11566007, Example A644
Type:
Small organic molecule
Emp. Form.:
C54H69N7O8
Mol. Mass.:
944.1678
SMILES:
CCn1c(c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3cccc(c3)-c3ccc1c2c3)NC(=O)[C@@H](COC1CN(C1)C(=O)C#C[C@H]1COCCN1C)C(C)C)-c1cccnc1C(C)OC |r,wU:21.39,49.54,wD:38.42,13.18,(-14.6,1.48,;-13.83,2.81,;-12.29,2.81,;-11.39,4.06,;-9.92,3.58,;-8.59,4.35,;-7.25,3.58,;-6.88,5.08,;-7.63,5.08,;-5.92,4.35,;-4.59,3.58,;-3.25,4.35,;-3.25,5.89,;-1.92,3.58,;-.58,4.35,;.75,3.58,;.75,2.04,;-.58,1.27,;-1.92,2.04,;-1.05,-.73,;.29,-.58,;-1.92,-1.04,;-3.25,-.27,;-4.59,-1.04,;-4.59,-2.58,;-5.92,-3.35,;-7.25,-2.58,;-7.25,-1.04,;-5.92,-.27,;-8.59,-.27,;-10.56,-.97,;-11.71,.06,;-11.39,1.57,;-9.92,2.04,;-8.59,1.27,;-1.92,-2.58,;-.58,-3.35,;-.58,-4.89,;.75,-2.58,;2.08,-3.35,;3.42,-2.58,;4.75,-3.35,;6.24,-2.95,;6.64,-4.44,;5.15,-4.84,;7.97,-5.21,;7.97,-6.75,;9.3,-4.44,;10.64,-3.67,;11.97,-2.9,;11.97,-1.36,;13.3,-.59,;14.64,-1.36,;14.64,-2.9,;13.3,-3.67,;13.3,-5.21,;.75,-1.04,;2.08,-.27,;-.58,-.27,;-11.86,5.52,;-13.37,5.84,;-13.84,7.31,;-12.81,8.45,;-11.31,8.13,;-10.83,6.67,;-9.32,6.35,;-8.85,4.88,;-8.29,7.49,;-6.87,6.91,)|
Structure:
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