Reaction Details Report a problem with these data
Target
GTPase NRas [Q61R]
Ligand
BDBM592004
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 [Q61R]
Synonyms:
HRAS1 | NRAS | RASN_HUMAN
Type:
PROTEIN
Mol. Mass.:
21252.97
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
189
Sequence:
MTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGREEYSAMRDQYMRTGEGFLCVFAINNSKSFADINLYREQIKRVKDSDDVPMVLVGNKCDLPTRTVDTKQAHELAKSYGIPFIETSAKTRQGVEDAFYTLVREIRQYRMKKLNSSDDGTQGCMGLPCVVM
  
Inhibitor
Name:
BDBM592004
Synonyms:
US11566007, Example A684
Type:
Small organic molecule
Emp. Form.:
C52H66N8O7
Mol. Mass.:
915.1298
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)N1CCC11CN(C1)C(=O)C=C)-c1cccnc1[C@H](C)OC |r,wU:21.39,63.71,38.46,wD:13.18,(-7.45,-7.3,;-8.54,-6.21,;-8.14,-4.72,;-9.05,-3.48,;-8.14,-2.23,;-8.14,-.69,;-6.81,.08,;-5.32,.48,;-5.72,-1.01,;-6.66,1.91,;-5.33,2.68,;-5.33,4.22,;-6.66,4.99,;-3.99,4.99,;-3.99,6.53,;-2.66,7.3,;-1.33,6.53,;-1.33,4.99,;-2.66,4.22,;.01,4.22,;1.34,4.99,;.01,2.68,;-1.33,1.91,;-1.33,.37,;.01,-.4,;.01,-1.94,;-1.33,-2.71,;-2.66,-1.94,;-2.66,-.4,;-4.01,-2.71,;-4.01,-4.25,;-5.34,-5.02,;-6.68,-4.25,;-6.68,-2.71,;-5.34,-1.94,;1.34,1.91,;2.67,2.68,;2.67,4.22,;4.01,1.91,;4.01,.37,;5.34,-.4,;2.67,-.4,;5.34,2.68,;5.34,4.22,;6.68,1.91,;6.68,.37,;8.01,2.68,;8.41,4.17,;9.89,3.77,;9.5,2.28,;9.1,.79,;10.59,.39,;10.98,1.88,;11.36,-.94,;10.59,-2.27,;12.9,-.94,;13.67,.39,;-10.59,-3.48,;-11.36,-4.81,;-12.9,-4.81,;-13.67,-3.48,;-12.9,-2.14,;-11.36,-2.14,;-10.59,-.81,;-9.05,-.81,;-11.36,.52,;-10.59,1.86,)|
Structure:
Search PDB for entries with ligand similarity: