Reaction Details Report a problem with these data
Target
GTPase NRas [G12C]
Ligand
BDBM591802
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 [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:
BDBM591802
Synonyms:
US11566007, Example A482
Type:
Small organic molecule
Emp. Form.:
C55H75N9O7
Mol. Mass.:
974.2401
SMILES:
CCn1c(c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3cccc(c3)-c3ccc1c2c3)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C1)C(=O)C=C)-c1cnn(C2CCN(C)CC2)c1[C@H](C)OC |r,wU:21.39,38.46,67.75,wD:13.18,46.50,(-5.71,-7.34,;-6.48,-6.01,;-5.71,-4.68,;-6.61,-3.43,;-5.71,-2.18,;-5.71,-.64,;-4.38,.13,;-2.89,.52,;-3.29,-.96,;-4.23,1.95,;-2.9,2.72,;-2.9,4.26,;-4.23,5.03,;-1.56,5.03,;-1.56,6.57,;-.23,7.34,;1.1,6.57,;1.1,5.03,;-.23,4.26,;2.44,4.26,;3.77,5.03,;2.44,2.72,;1.1,1.95,;1.1,.41,;2.44,-.36,;2.44,-1.9,;1.1,-2.67,;-.23,-1.9,;-.23,-.36,;-1.58,-2.66,;-1.58,-4.2,;-2.91,-4.97,;-4.24,-4.2,;-4.24,-2.66,;-2.91,-1.89,;3.77,1.95,;5.11,2.72,;5.11,4.26,;6.44,1.95,;6.44,.41,;7.77,-.36,;5.11,-.36,;7.77,2.72,;7.77,4.26,;9.11,1.95,;9.11,.41,;10.44,2.72,;11.9,2.25,;12.81,3.49,;11.9,4.74,;10.44,4.26,;12.3,6.23,;11.21,7.32,;13.79,6.63,;14.88,5.54,;-8.15,-3.43,;-9.06,-4.68,;-10.52,-4.2,;-10.52,-2.66,;-11.61,-1.57,;-11.21,-.08,;-12.3,1,;-13.79,.61,;-14.88,1.7,;-14.19,-.88,;-13.1,-1.97,;-9.06,-2.18,;-8.66,-.7,;-7.17,-.3,;-9.75,.39,;-9.39,1.89,)|
Structure:
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