Reaction Details Report a problem with these data
Target
GTPase KRas [G12V]
Ligand
BDBM591953
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 [G12V]
Synonyms:
KRAS | KRAS2 | RASK2 | RASK_HUMAN
Type:
Enzyme Catalytic Domain
Mol. Mass.:
21698.18
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
189
Sequence:
MTEYKLVVVGAVGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQRVEDAFYTLVREIRQYRLKKISKEEKTPGCVKIKKCIIM
  
Inhibitor
Name:
BDBM591953
Synonyms:
US11566007, Example A633
Type:
Small organic molecule
Emp. Form.:
C50H67N9O7S
Mol. Mass.:
938.188
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)N1C[C@@H](C[C@@H]1C)N(C)C(=O)C=C)-c1cccnc1[C@H](C)OC |r,wU:21.38,63.70,37.45,wD:13.18,47.56,49.55,(-6.84,-8.23,;-7.93,-7.14,;-7.53,-5.65,;-8.44,-4.41,;-7.53,-3.16,;-7.53,-1.62,;-6.2,-.85,;-4.71,-.45,;-5.43,-2.18,;-6.05,.98,;-4.72,1.75,;-4.72,3.29,;-6.05,4.06,;-3.39,4.06,;-3.39,5.6,;-2.05,6.37,;-.72,5.6,;-.72,4.06,;-2.05,3.29,;.61,3.29,;1.95,4.06,;.61,1.75,;-.72,.98,;-.72,-.56,;-2.05,-1.33,;-2.07,-2.87,;-.72,-3.64,;.61,-1.33,;-3.4,-3.64,;-3.4,-5.18,;-4.73,-5.95,;-6.07,-5.18,;-6.07,-3.64,;-4.73,-2.87,;1.95,.98,;3.28,1.75,;3.28,3.29,;4.62,.98,;4.62,-.56,;5.95,-1.33,;3.28,-1.33,;5.95,1.75,;5.95,3.29,;7.28,.98,;7.28,-.56,;8.62,1.75,;8.62,3.29,;10.08,3.77,;10.99,2.52,;10.08,1.27,;10.85,-.06,;10.48,5.25,;9.39,6.34,;11.97,5.65,;13.06,4.56,;12.37,7.14,;11.28,8.23,;-9.98,-4.41,;-10.75,-5.74,;-12.29,-5.74,;-13.06,-4.41,;-12.29,-3.07,;-10.75,-3.07,;-9.98,-1.74,;-8.44,-1.74,;-10.75,-.4,;-9.98,.93,)|
Structure:
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