Reaction Details  Report a problem with these data
Target
GTPase NRas [G12C]
Ligand
BDBM591410
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:
BDBM591410
Synonyms:
US11566007, Example A88
Type:
Small organic molecule
Emp. Form.:
C53H68N8O8
Mol. Mass.:
945.1558
SMILES:
CCn1c(c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3cc(O)cc(c3)-c3ccc1c2c3)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C1)C(=O)C#CCN(C)C)-c1cnccc1COC |r,wU:21.40,39.47,wD:13.18,47.51,(-9.87,-7.38,;-10.64,-6.04,;-9.87,-4.71,;-10.77,-3.46,;-9.87,-2.22,;-9.87,-.68,;-8.53,.09,;-7.05,.49,;-7.45,-1,;-8.39,1.92,;-7.06,2.69,;-7.06,4.23,;-8.39,5,;-5.72,5,;-5.72,6.54,;-4.39,7.31,;-3.05,6.54,;-3.05,5,;-4.39,4.23,;-1.72,4.23,;-.39,5,;-1.72,2.69,;-3.05,1.92,;-3.05,.38,;-1.72,-.39,;-1.72,-1.93,;-.39,-2.7,;-3.05,-2.7,;-4.39,-1.93,;-4.39,-.39,;-5.74,-2.69,;-5.74,-4.23,;-7.07,-5,;-8.4,-4.23,;-8.4,-2.69,;-7.07,-1.92,;-.39,1.92,;.95,2.69,;.95,4.23,;2.28,1.92,;2.28,.38,;3.61,-.39,;.95,-.39,;3.61,2.69,;3.61,4.23,;4.95,1.92,;4.95,.38,;6.28,2.69,;7.75,2.22,;8.65,3.46,;7.75,4.71,;6.28,4.23,;8.52,6.04,;7.75,7.38,;10.06,6.04,;11.6,6.04,;13.14,6.04,;13.91,4.71,;15.39,5.11,;13.14,3.37,;-12.31,-3.46,;-13.08,-4.8,;-14.62,-4.8,;-15.39,-3.46,;-14.62,-2.13,;-13.08,-2.13,;-12.31,-.8,;-13.08,.54,;-14.62,.54,)|
Structure:
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