Reaction Details Report a problem with these data
Target
GTPase NRas [Q61K]
Ligand
BDBM591690
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:
BDBM591690
Synonyms:
US11566007, Example A369
Type:
Small organic molecule
Emp. Form.:
C49H65N9O7S
Mol. Mass.:
924.162
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@@H]1CN(C)C(=O)C=C)-c1cccnc1[C@H](C)OC |r,wU:62.69,21.38,37.45,wD:13.18,48.54,(-7.89,-7.34,;-8.66,-6.01,;-7.89,-4.68,;-8.79,-3.43,;-7.89,-2.18,;-7.89,-.64,;-6.55,.13,;-5.47,-.96,;-5.07,.52,;-6.41,1.95,;-5.08,2.72,;-5.08,4.26,;-6.41,5.03,;-3.74,5.03,;-3.74,6.57,;-2.41,7.34,;-1.08,6.57,;-1.08,5.03,;-2.41,4.26,;.26,4.26,;1.59,5.03,;.26,2.72,;-1.08,1.95,;-1.08,.41,;-2.41,-.36,;-2.41,-1.9,;-1.08,-2.67,;.26,-.36,;-3.76,-2.66,;-3.76,-4.2,;-5.09,-4.97,;-6.42,-4.2,;-6.42,-2.66,;-5.09,-1.89,;1.59,1.95,;2.93,2.72,;2.93,4.26,;4.26,1.95,;4.26,.41,;2.93,-.36,;5.59,-.36,;5.59,2.72,;5.59,4.26,;6.93,1.95,;6.93,.41,;8.26,2.72,;8.66,4.21,;10.15,3.81,;9.75,2.33,;10.52,.99,;9.75,-.34,;8.26,-.74,;10.84,-1.43,;10.44,-2.92,;12.32,-1.03,;13.41,-2.12,;-10.33,-3.43,;-11.1,-4.76,;-12.64,-4.76,;-13.41,-3.43,;-12.64,-2.1,;-11.1,-2.1,;-10.33,-.76,;-8.79,-.76,;-11.1,.57,;-10.33,1.9,)|
Structure:
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