Reaction Details Report a problem with these data
Target
GTPase KRas [G12S]
Ligand
BDBM591603
Substrate
n/a
Meas. Tech.
Biochemical Assay
IC50
550±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 [G12S]
Synonyms:
KRAS | KRAS2 | RASK2 | RASK_HUMAN
Type:
Enzyme Catalytic Domain
Mol. Mass.:
21686.12
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
189
Sequence:
MTEYKLVVVGASGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQRVEDAFYTLVREIRQYRLKKISKEEKTPGCVKIKKCIIM
  
Inhibitor
Name:
BDBM591603
Synonyms:
US11566007, Example A281
Type:
Small organic molecule
Emp. Form.:
C52H65N7O8
Mol. Mass.:
916.1146
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]1CCN(C1)C(=O)C=C)-c1cccnc1[C@@H]1CCCO1 |r,wU:62.68,21.40,39.47,wD:13.18,47.51,(-9.42,-6.95,;-7.93,-6.55,;-7.53,-5.07,;-8.44,-3.82,;-7.53,-2.58,;-7.53,-1.04,;-6.2,-.27,;-4.66,-.27,;-5.43,-1.6,;-6.05,1.56,;-4.72,2.33,;-4.72,3.87,;-6.05,4.64,;-3.39,4.64,;-3.39,6.18,;-2.05,6.95,;-.72,6.18,;-.72,4.64,;-2.05,3.87,;.61,3.87,;1.95,4.64,;.61,2.33,;-.72,1.56,;-.72,.02,;.61,-.75,;.61,-2.3,;1.95,-3.07,;-.72,-3.06,;-2.05,-2.29,;-2.05,-.75,;-3.4,-3.05,;-3.4,-4.59,;-4.73,-5.36,;-6.07,-4.59,;-6.07,-3.05,;-4.73,-2.28,;1.95,1.56,;3.28,2.33,;3.28,3.87,;4.62,1.56,;4.62,.02,;5.95,-.75,;3.28,-.75,;5.95,2.33,;5.95,3.87,;7.28,1.56,;7.28,.02,;8.62,2.33,;10.08,1.86,;10.99,3.1,;10.08,4.35,;8.62,3.87,;10.48,5.84,;9.39,6.93,;11.97,6.24,;13.06,5.15,;-9.98,-3.82,;-10.75,-5.15,;-12.29,-5.15,;-13.06,-3.82,;-12.29,-2.49,;-10.75,-2.49,;-9.98,-1.15,;-8.4,-1.07,;-7.5,.22,;-8.76,1.16,;-9.98,.39,)|
Structure:
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