Reaction Details Report a problem with these data
Target
GTPase NRas
Ligand
BDBM591939
Substrate
n/a
Meas. Tech.
Biochemical Assay
IC50
5500±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:
BDBM591939
Synonyms:
US11566007, Example A619
Type:
Small organic molecule
Emp. Form.:
C51H67N9O7S
Mol. Mass.:
950.199
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)N1C[C@H]2CCCN([C@H]2C1)C(=O)C=C)-c1cccnc1[C@H](C)OC |r,wU:21.38,64.72,37.45,47.51,52.58,wD:13.18,(-8.15,-7.3,;-9.24,-6.21,;-8.84,-4.72,;-9.75,-3.48,;-8.84,-2.23,;-8.84,-.69,;-7.51,.08,;-5.97,.08,;-7.11,-1.41,;-7.36,1.91,;-6.03,2.68,;-6.03,4.22,;-7.36,4.99,;-4.69,4.99,;-4.69,6.53,;-3.36,7.3,;-2.03,6.53,;-2.03,4.99,;-3.36,4.22,;-.69,4.22,;.64,4.99,;-.69,2.68,;-2.03,1.91,;-2.03,.37,;-3.36,-.4,;-3.37,-1.94,;-2.03,-2.71,;-.69,-.4,;-4.71,-2.71,;-4.71,-4.25,;-6.04,-5.02,;-7.38,-4.25,;-7.38,-2.71,;-6.04,-1.94,;.64,1.91,;1.97,2.68,;1.97,4.22,;3.31,1.91,;3.31,.37,;1.97,-.4,;4.64,-.4,;4.64,2.68,;4.64,4.22,;5.97,1.91,;5.97,.37,;7.31,2.68,;7.47,4.21,;8.98,4.53,;9.75,5.86,;11.29,5.86,;12.06,4.53,;11.29,3.2,;9.75,3.2,;8.72,2.05,;12.06,1.86,;11.29,.53,;13.6,1.86,;14.37,3.2,;-11.29,-3.48,;-12.06,-4.81,;-13.6,-4.81,;-14.37,-3.48,;-13.6,-2.14,;-12.06,-2.14,;-11.29,-.81,;-9.75,-.81,;-12.06,.52,;-11.29,1.86,)|
Structure:
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