Reaction Details Report a problem with these data
Target
GTPase KRas [G12S]
Ligand
BDBM591714
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:
BDBM591714
Synonyms:
US11566007, Example A393
Type:
Small organic molecule
Emp. Form.:
C49H63N9O7S
Mol. Mass.:
922.146
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)N1CC2(CCN2C(=O)C=C)C1)-c1cccnc1[C@H](C)OC |r,wU:62.70,21.38,37.45,wD:13.18,(-8.15,-7.34,;-8.92,-6.01,;-8.15,-4.68,;-9.06,-3.43,;-8.15,-2.18,;-8.15,-.64,;-6.82,.13,;-5.28,.13,;-6.05,-1.21,;-6.68,1.95,;-5.34,2.72,;-5.34,4.26,;-6.68,5.03,;-4.01,5.03,;-4.01,6.57,;-2.67,7.34,;-1.34,6.57,;-1.34,5.03,;-2.67,4.26,;-.01,4.26,;1.33,5.03,;-.01,2.72,;-1.34,1.95,;-1.34,.41,;-2.67,-.36,;-2.67,-1.9,;-1.34,-2.67,;-.01,-.36,;-4.02,-2.66,;-4.02,-4.2,;-5.36,-4.97,;-6.69,-4.2,;-6.69,-2.66,;-5.36,-1.89,;1.33,1.95,;2.66,2.72,;2.66,4.26,;3.99,1.95,;3.99,.41,;2.66,-.36,;5.33,-.36,;5.33,2.72,;5.33,4.26,;6.66,1.95,;6.66,.41,;8,2.72,;9.48,2.33,;9.88,3.81,;10.28,5.3,;11.77,4.9,;11.37,3.41,;12.14,2.08,;13.68,2.08,;11.37,.75,;12.14,-.59,;8.39,4.21,;-10.6,-3.43,;-11.37,-4.76,;-12.91,-4.76,;-13.68,-3.43,;-12.91,-2.1,;-11.37,-2.1,;-10.6,-.76,;-9.06,-.76,;-11.37,.57,;-12.91,.57,)|
Structure:
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