Reaction Details Report a problem with these data
Target
GTPase NRas [G12C]
Ligand
BDBM591877
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:
BDBM591877
Synonyms:
US11566007, Example A557
Type:
Small organic molecule
Emp. Form.:
C52H63F2N7O8
Mol. Mass.:
952.0955
SMILES:
CCn1c(c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3cc(cc(c3)-c3ccc1c2c3)C(F)F)NC(=O)[C@H](C(C)C)N1CO[C@@]2(CCN(C2)C(=O)C=C)C1=O)-c1cccnc1[C@H](C)OC |r,wU:21.42,41.49,65.73,48.52,wD:13.18,(-7.66,-7.3,;-8.75,-6.21,;-8.35,-4.72,;-9.25,-3.48,;-8.35,-2.23,;-8.35,-.69,;-7.01,.08,;-5.53,.48,;-5.93,-1.01,;-6.87,1.91,;-5.54,2.68,;-5.54,4.22,;-6.87,4.99,;-4.2,4.99,;-4.2,6.53,;-2.87,7.3,;-1.54,6.53,;-1.54,4.99,;-2.87,4.22,;-.2,4.22,;1.13,4.99,;-.2,2.68,;-1.54,1.91,;-1.54,.37,;-.2,-.4,;-.2,-1.94,;-1.54,-2.71,;-2.87,-1.94,;-2.87,-.4,;-4.22,-2.71,;-4.22,-4.25,;-5.55,-5.02,;-6.88,-4.25,;-6.88,-2.71,;-5.55,-1.94,;1.13,-2.71,;1.13,-4.25,;2.47,-1.94,;1.13,1.91,;2.47,2.68,;2.47,4.22,;3.8,1.91,;3.8,.37,;2.47,-.4,;5.13,-.4,;5.13,2.68,;5.13,4.22,;6.6,4.69,;7.5,3.45,;8.41,2.2,;9.87,2.68,;9.87,4.22,;8.41,4.69,;11.21,4.99,;11.21,6.53,;12.54,4.22,;13.87,4.99,;6.6,2.2,;7.37,.87,;-10.79,-3.48,;-11.56,-4.81,;-13.1,-4.81,;-13.87,-3.48,;-13.1,-2.14,;-11.56,-2.14,;-10.79,-.81,;-9.25,-.81,;-11.56,.52,;-10.79,1.86,)|
Structure:
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