Reaction Details Report a problem with these data
Target
GTPase NRas [Q61K]
Ligand
BDBM591708
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:
BDBM591708
Synonyms:
US11566007, Example A387
Type:
Small organic molecule
Emp. Form.:
C50H67N9O7S
Mol. Mass.:
938.188
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)N1[C@@H](C)CN(C[C@H]1C)C(=O)C=C)-c1cccnc1[C@H](C)OC |r,wU:63.70,21.38,37.45,46.51,51.57,wD:13.18,(-8.65,-7.34,;-9.42,-6.01,;-8.65,-4.68,;-9.55,-3.43,;-8.65,-2.18,;-8.65,-.64,;-7.31,.13,;-6.54,-1.21,;-5.77,.13,;-7.17,1.95,;-5.83,2.72,;-5.83,4.26,;-7.17,5.03,;-4.5,5.03,;-4.5,6.57,;-3.17,7.34,;-1.83,6.57,;-1.83,5.03,;-3.17,4.26,;-.5,4.26,;.83,5.03,;-.5,2.72,;-1.83,1.95,;-1.83,.41,;-3.17,-.36,;-3.17,-1.9,;-1.83,-2.67,;-.5,-.36,;-4.51,-2.66,;-4.51,-4.2,;-5.85,-4.97,;-7.18,-4.2,;-7.18,-2.66,;-5.85,-1.89,;.83,1.95,;2.17,2.72,;2.17,4.26,;3.5,1.95,;3.5,.41,;4.84,-.36,;2.17,-.36,;4.84,2.72,;4.84,4.26,;6.17,1.95,;6.17,.41,;7.5,2.72,;7.5,4.26,;6.17,5.03,;8.84,5.03,;10.17,4.26,;10.17,2.72,;8.84,1.95,;8.84,.41,;11.5,5.03,;11.5,6.57,;12.84,4.26,;14.17,5.03,;-11.09,-3.43,;-11.86,-4.76,;-13.4,-4.76,;-14.17,-3.43,;-13.4,-2.1,;-11.86,-2.1,;-11.09,-.76,;-9.55,-.76,;-11.86,.57,;-13.4,.57,)|
Structure:
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