Reaction Details Report a problem with these data
Target
GTPase KRas [G13D]
Ligand
BDBM591497
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 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:
BDBM591497
Synonyms:
US11566007, Example A175
Type:
Small organic molecule
Emp. Form.:
C54H70N8O8
Mol. Mass.:
959.1824
SMILES:
CCn1c(c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3cc(O)cc(c3)-c3ccc1c2c3)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1C[C@@H](C)N(C1)C(=O)C#CCN(C)C)-c1cccnc1COC |r,wU:21.40,39.47,47.51,49.54,wD:13.18,(-11.01,-6.95,;-9.53,-6.55,;-9.13,-5.07,;-10.03,-3.82,;-9.13,-2.58,;-9.13,-1.04,;-7.79,-.27,;-6.31,.13,;-6.7,-1.35,;-7.65,1.56,;-6.31,2.33,;-6.31,3.87,;-7.65,4.64,;-4.98,4.64,;-4.98,6.18,;-3.65,6.95,;-2.31,6.18,;-2.31,4.64,;-3.65,3.87,;-.98,3.87,;.35,4.64,;-.98,2.33,;-2.31,1.56,;-2.31,.02,;-.98,-.75,;-.98,-2.29,;.35,-3.06,;-2.31,-3.06,;-3.65,-2.29,;-3.65,-.75,;-4.99,-3.05,;-4.99,-4.59,;-6.33,-5.36,;-7.66,-4.59,;-7.66,-3.05,;-6.33,-2.28,;.35,1.56,;1.69,2.33,;1.69,3.87,;3.02,1.56,;3.02,.02,;1.69,-.75,;4.35,-.75,;4.35,2.33,;4.35,3.87,;5.69,1.56,;5.69,.02,;7.02,2.33,;7.02,3.87,;8.49,4.35,;9.26,5.68,;9.39,3.1,;8.49,1.86,;10.88,2.7,;11.97,3.79,;11.28,1.22,;11.68,-.27,;12.08,-1.76,;13.56,-2.16,;13.96,-3.64,;14.65,-1.07,;-11.57,-3.82,;-12.34,-5.15,;-13.88,-5.15,;-14.65,-3.82,;-13.88,-2.49,;-12.34,-2.49,;-11.57,-1.15,;-12.34,.18,;-13.88,.18,)|
Structure:
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