Reaction Details Report a problem with these data
Target
GTPase KRas [G13D]
Ligand
BDBM591562
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:
BDBM591562
Synonyms:
US11566007, Example A240
Type:
Small organic molecule
Emp. Form.:
C48H66N8O8
Mol. Mass.:
883.0864
SMILES:
CCn1c(c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C[C@H]3CN(CCO3)c3ccc1c2c3)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C1)C(=O)C=C)-c1cccnc1COC |r,wU:21.39,38.46,46.50,wD:13.18,23.29,(-8.42,-7.34,;-9.19,-6.01,;-8.42,-4.68,;-9.33,-3.43,;-8.42,-2.18,;-8.42,-.64,;-7.09,.13,;-5.6,.52,;-6,-.96,;-6.94,1.95,;-5.61,2.72,;-5.61,4.26,;-6.94,5.03,;-4.28,5.03,;-4.28,6.57,;-2.94,7.34,;-1.61,6.57,;-1.61,5.03,;-2.94,4.26,;-.28,4.26,;1.06,5.03,;-.28,2.72,;-1.61,1.95,;-1.61,.41,;-2.94,-.36,;-2.94,-1.9,;-1.61,-2.67,;-.28,-1.9,;-.28,-.36,;-4.29,-2.66,;-4.29,-4.2,;-5.62,-4.97,;-6.96,-4.2,;-6.96,-2.66,;-5.62,-1.89,;1.06,1.95,;2.39,2.72,;2.39,4.26,;3.73,1.95,;3.73,.41,;5.06,-.36,;2.39,-.36,;5.06,2.72,;5.06,4.26,;6.39,1.95,;6.39,.41,;7.73,2.72,;7.73,4.26,;9.19,4.74,;10.1,3.49,;9.19,2.25,;11.64,3.49,;12.41,4.83,;12.41,2.16,;13.95,2.16,;-10.87,-3.43,;-11.64,-4.76,;-13.18,-4.76,;-13.95,-3.43,;-13.18,-2.1,;-11.64,-2.1,;-10.87,-.76,;-11.64,.57,;-13.18,.57,)|
Structure:
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