Reaction Details Report a problem with these data
Target
GTPase NRas
Ligand
BDBM591409
Substrate
n/a
Meas. Tech.
Biochemical Assay
IC50
55.0±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
Synonyms:
HRAS1 | NRAS | RASN_HUMAN | Transforming protein N-Ras
Type:
PROTEIN
Mol. Mass.:
21223.91
Organism:
Homo sapiens (Human)
Description:
ChEMBL_839699
Residue:
189
Sequence:
MTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNSKSFADINLYREQIKRVKDSDDVPMVLVGNKCDLPTRTVDTKQAHELAKSYGIPFIETSAKTRQGVEDAFYTLVREIRQYRMKKLNSSDDGTQGCMGLPCVVM
  
Inhibitor
Name:
BDBM591409
Synonyms:
US11566007, Example A87
Type:
Small organic molecule
Emp. Form.:
C53H70N8O8
Mol. Mass.:
947.1717
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=C\CN(C)C)-c1cnccc1COC |r,wU:21.40,39.47,wD:13.18,47.51,(-9.11,-9.06,;-9.88,-7.73,;-9.11,-6.4,;-10.02,-5.15,;-9.11,-3.9,;-9.11,-2.36,;-7.78,-1.59,;-6.29,-1.19,;-6.69,-2.68,;-7.63,.24,;-6.3,1.01,;-6.3,2.55,;-7.63,3.32,;-4.97,3.32,;-4.97,4.86,;-3.63,5.63,;-2.3,4.86,;-2.3,3.32,;-3.63,2.55,;-.96,2.55,;.37,3.32,;-.96,1.01,;-2.3,.24,;-2.3,-1.3,;-.96,-2.07,;-.96,-3.61,;.37,-4.38,;-2.3,-4.38,;-3.63,-3.61,;-3.63,-2.07,;-4.98,-4.38,;-4.98,-5.92,;-6.31,-6.69,;-7.65,-5.92,;-7.65,-4.38,;-6.31,-3.61,;.37,.24,;1.7,1.01,;1.7,2.55,;3.04,.24,;3.04,-1.3,;4.37,-2.07,;1.7,-2.07,;4.37,1.01,;4.37,2.55,;5.7,.24,;5.7,-1.3,;7.04,1.01,;8.5,.53,;9.41,1.78,;8.5,3.02,;7.04,2.55,;8.9,4.51,;7.81,5.6,;10.39,4.91,;10.79,6.4,;12.33,6.4,;13.1,7.73,;14.64,7.73,;12.33,9.06,;-11.56,-5.15,;-12.33,-6.48,;-13.87,-6.48,;-14.64,-5.15,;-13.87,-3.82,;-12.33,-3.82,;-11.56,-2.48,;-12.33,-1.15,;-13.87,-1.15,)|
Structure:
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