Reaction Details Report a problem with these data
Target
GTPase KRas [G13D]
Ligand
BDBM591762
Substrate
n/a
Meas. Tech.
Biochemical Assay
IC50
>10000±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 KRas [G13D]
Synonyms:
KRAS | KRAS2 | RASK2 | RASK_HUMAN
Type:
Enzyme Catalytic Domain
Mol. Mass.:
21713.12
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
189
Sequence:
MTEYKLVVVGAGDVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQRVEDAFYTLVREIRQYRLKKISKEEKTPGCVKIKKCIIM
  
Inhibitor
Name:
BDBM591762
Synonyms:
US11566007, Example A442
Type:
Small organic molecule
Emp. Form.:
C50H64N8O7
Mol. Mass.:
889.0926
SMILES:
CCn1c(c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3cccc(n3)-c3ccc1c2c3)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C1)C(=O)C=C)-c1cccnc1[C@H](C)OC |r,wU:21.39,61.68,38.46,46.50,wD:13.18,(-6.96,-7.3,;-8.05,-6.21,;-7.65,-4.72,;-8.56,-3.48,;-7.65,-2.23,;-7.65,-.69,;-6.32,.08,;-4.83,.48,;-5.23,-1.01,;-6.17,1.91,;-4.84,2.68,;-4.84,4.22,;-6.17,4.99,;-3.51,4.99,;-3.51,6.53,;-2.17,7.3,;-.84,6.53,;-.84,4.99,;-2.17,4.22,;.49,4.22,;1.83,4.99,;.49,2.68,;-.84,1.91,;-.84,.37,;.49,-.4,;.49,-1.94,;-.84,-2.71,;-2.17,-1.94,;-2.17,-.4,;-3.52,-2.71,;-3.52,-4.25,;-4.85,-5.02,;-6.19,-4.25,;-6.19,-2.71,;-4.85,-1.94,;1.83,1.91,;3.16,2.68,;3.16,4.22,;4.5,1.91,;4.5,.37,;5.83,-.4,;3.16,-.4,;5.83,2.68,;5.83,4.22,;7.16,1.91,;7.16,.37,;8.5,2.68,;8.5,4.22,;9.96,4.69,;10.87,3.45,;9.96,2.2,;12.41,3.45,;13.18,4.78,;13.18,2.11,;12.41,.78,;-10.1,-3.48,;-10.87,-4.81,;-12.41,-4.81,;-13.18,-3.48,;-12.41,-2.14,;-10.87,-2.14,;-10.1,-.81,;-8.56,-.81,;-10.87,.52,;-10.1,1.86,)|
Structure:
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