Reaction Details Report a problem with these data
Target
GTPase NRas [Q61K]
Ligand
BDBM591982
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 [Q61K]
Synonyms:
HRAS1 | NRAS | RASN_HUMAN
Type:
n/a
Mol. Mass.:
21224.96
Organism:
Homo sapiens (Human)
Description:
P01111[Q61K]
Residue:
189
Sequence:
MTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGKEEYSAMRDQYMRTGEGFLCVFAINNSKSFADINLYREQIKRVKDSDDVPMVLVGNKCDLPTRTVDTKQAHELAKSYGIPFIETSAKTRQGVEDAFYTLVREIRQYRMKKLNSSDDGTQGCMGLPCVVM
  
Inhibitor
Name:
BDBM591982
Synonyms:
US11566007, Example A662
Type:
Small organic molecule
Emp. Form.:
C50H65N9O7S
Mol. Mass.:
936.172
SMILES:
CCn1c(c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3nc(cs3)-c3ccc1c2c3)NC(=O)[C@H](C(C)C)N(C)C(=O)N1CC[C@]11CCN(C1)C(=O)C=C)-c1cccnc1[C@H](C)OC |r,wU:21.38,63.71,37.45,48.53,wD:13.18,(-7.71,-7.3,;-8.8,-6.21,;-8.4,-4.72,;-9.3,-3.48,;-8.4,-2.23,;-8.4,-.69,;-7.06,.08,;-5.52,.08,;-6.29,-1.25,;-6.92,1.91,;-5.59,2.68,;-5.59,4.22,;-6.92,4.99,;-4.25,4.99,;-4.25,6.53,;-2.92,7.3,;-1.58,6.53,;-1.58,4.99,;-2.92,4.22,;-.25,4.22,;1.08,4.99,;-.25,2.68,;-1.58,1.91,;-1.58,.37,;-2.92,-.4,;-2.93,-1.94,;-1.58,-2.71,;-.25,-.4,;-4.27,-2.71,;-4.27,-4.25,;-5.6,-5.02,;-6.93,-4.25,;-6.93,-2.71,;-5.6,-1.94,;1.08,1.91,;2.42,2.68,;2.42,4.22,;3.75,1.91,;3.75,.37,;5.08,-.4,;2.42,-.4,;5.08,2.68,;5.08,4.22,;6.42,1.91,;6.42,.37,;7.75,2.68,;8.15,4.17,;9.64,3.77,;9.24,2.28,;8.76,.82,;10.01,-.09,;11.25,.82,;10.78,2.28,;12.59,.05,;13.92,.82,;12.59,-1.49,;13.92,-2.26,;-10.84,-3.48,;-11.61,-4.81,;-13.15,-4.81,;-13.92,-3.48,;-13.15,-2.14,;-11.61,-2.14,;-10.84,-.81,;-9.3,-.81,;-11.61,.52,;-13.15,.52,)|
Structure:
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