Reaction Details Report a problem with these data
Target
GTPase NRas
Ligand
BDBM591862
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:
BDBM591862
Synonyms:
The synthesis of 1-(4-(dimethylamino)-4-methylpent-2-ynoyl)-4-fluoro-N-((2S)-1-(((63S,4S)-12-(2-((S)-1-methoxyethyl)-5-(4-methylpiperazin-1-yl)pyridin-3-yl)-10,10-dimethyl-5,7-dioxo-11-(2,2,2-trifluoroethyl)-61,62,63,64,65,66-hexahydro-11H-8-oxa-1(5,3)-indola-6(1,3)-pyridazina-2(1,3)-benzenacycloundecaphane-4-yl)amino)-3-methyl-1-oxobutan-2-yl)-N-methylpiperidine-4-carboxamide | US11566007, Example A542
Type:
Small organic molecule
Emp. Form.:
C62H82F4N10O7
Mol. Mass.:
1155.3709
SMILES:
CO[C@@H](C)c1ncc(cc1-c1c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3cccc(c3)-c3ccc(n1CC(F)(F)F)c2c3)NC(=O)[C@H](C(C)C)N(C)C(=O)C1(F)CCN(CC1)C(=O)C#CC(C)(C)N(C)C)N1CCN(C)CC1 |r,wU:28.53,51.60,2.2,wD:20.26,(-11.27,3.28,;-12.04,1.95,;-11.27,.61,;-9.73,.61,;-12.04,-.72,;-13.58,-.72,;-14.35,-2.05,;-13.58,-3.39,;-12.04,-3.39,;-11.27,-2.05,;-9.73,-2.05,;-8.82,-.81,;-8.82,.73,;-7.49,1.5,;-6,1.9,;-6.4,.41,;-7.35,3.33,;-6.01,4.1,;-6.01,5.64,;-7.35,6.41,;-4.68,6.41,;-4.68,7.95,;-3.35,8.72,;-2.01,7.95,;-2.01,6.41,;-3.35,5.64,;-.68,5.64,;.66,6.41,;-.68,4.1,;-2.01,3.33,;-2.01,1.79,;-.68,1.02,;-.68,-.52,;-2.01,-1.29,;-3.35,-.52,;-3.35,1.02,;-4.69,-1.28,;-4.69,-2.82,;-6.03,-3.59,;-7.36,-2.82,;-8.82,-3.3,;-9.22,-4.79,;-8.13,-5.88,;-8.53,-7.36,;-6.65,-5.48,;-7.05,-6.96,;-7.36,-1.28,;-6.03,-.51,;.66,3.33,;1.99,4.1,;1.99,5.64,;3.32,3.33,;3.32,1.79,;1.99,1.02,;4.66,1.02,;4.66,4.1,;4.66,5.64,;5.99,3.33,;5.99,1.79,;7.32,4.1,;8.09,2.77,;8.66,3.33,;9.99,4.1,;9.99,5.64,;8.66,6.41,;7.32,5.64,;11.33,6.41,;11.33,7.95,;12.66,5.64,;13.99,4.87,;15.33,4.1,;16.66,4.87,;15.33,5.64,;15.33,2.56,;16.66,1.79,;13.99,1.79,;-14.35,-4.72,;-15.89,-4.72,;-16.66,-6.05,;-15.89,-7.39,;-16.66,-8.72,;-14.35,-7.39,;-13.58,-6.05,)|
Structure:
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