Reaction Details Report a problem with these data
Target
GTPase NRas [G12C]
Ligand
BDBM591801
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:
BDBM591801
Synonyms:
US11566007, Example A481
Type:
Small organic molecule
Emp. Form.:
C53H67N7O8
Mol. Mass.:
930.1412
SMILES:
CO[C@@H](C)c1ncccc1-c1c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3cccc(c3)-c3ccc(n1CC1COC1)c2c3)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C1)C(=O)C=C |r,wU:28.54,51.61,2.2,wD:20.26,59.65,(-12.29,1.51,;-10.75,1.51,;-9.98,.18,;-8.44,.18,;-10.75,-1.15,;-12.29,-1.15,;-13.06,-2.49,;-12.29,-3.82,;-10.75,-3.82,;-9.98,-2.49,;-8.44,-2.49,;-7.53,-1.24,;-7.53,.3,;-6.2,1.07,;-4.71,1.47,;-5.11,-.02,;-6.05,2.9,;-4.72,3.67,;-4.72,5.21,;-6.05,5.98,;-3.39,5.98,;-3.39,7.52,;-2.05,8.29,;-.72,7.52,;-.72,5.98,;-2.05,5.21,;.61,5.21,;1.95,5.98,;.61,3.67,;-.72,2.9,;-.72,1.36,;.61,.59,;.61,-.95,;-.72,-1.73,;-2.05,-.95,;-2.05,.59,;-3.4,-1.72,;-3.4,-3.26,;-4.73,-4.03,;-6.07,-3.26,;-7.53,-3.73,;-8.3,-5.07,;-7.53,-6.4,;-7.93,-7.89,;-6.44,-8.29,;-6.04,-6.8,;-6.07,-1.72,;-4.73,-.95,;1.95,2.9,;3.28,3.67,;3.28,5.21,;4.62,2.9,;4.62,1.36,;5.95,.59,;3.28,.59,;5.95,3.67,;5.95,5.21,;7.28,2.9,;7.28,1.36,;8.62,3.67,;10.08,3.19,;10.99,4.44,;10.08,5.68,;8.62,5.21,;10.48,7.17,;9.39,8.26,;11.97,7.57,;13.06,6.48,)|
Structure:
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