Reaction Details Report a problem with these data
Target
GTPase KRas [G12V]
Ligand
BDBM591987
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:
BDBM591987
Synonyms:
US11566007, Example A667
Type:
Small organic molecule
Emp. Form.:
C50H65N9O7S
Mol. Mass.:
936.172
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)N1CCCC11CN(C1)C(=O)C=C)-c1cccnc1[C@H](C)OC |r,wU:21.38,63.71,37.45,wD:13.18,(-6.58,-7.3,;-7.67,-6.21,;-7.27,-4.72,;-8.17,-3.48,;-7.27,-2.23,;-7.27,-.69,;-5.94,.08,;-4.45,.48,;-4.85,-1.01,;-5.79,1.91,;-4.46,2.68,;-4.46,4.22,;-5.79,4.99,;-3.12,4.99,;-3.12,6.53,;-1.79,7.3,;-.46,6.53,;-.46,4.99,;-1.79,4.22,;.88,4.22,;2.21,4.99,;.88,2.68,;-.46,1.91,;-.46,.37,;-1.79,-.4,;-1.79,-1.94,;-.46,-2.71,;.74,-1.09,;-3.14,-2.71,;-3.14,-4.25,;-4.47,-5.02,;-5.8,-4.25,;-5.8,-2.71,;-4.47,-1.94,;2.21,1.91,;3.54,2.68,;3.54,4.22,;4.88,1.91,;4.88,.37,;6.21,-.4,;3.54,-.4,;6.21,2.68,;6.21,4.22,;7.55,1.91,;7.55,.37,;8.88,2.68,;8.88,4.22,;10.34,4.69,;11.25,3.45,;10.34,2.2,;9.57,.87,;10.91,.1,;11.68,1.43,;11.31,-1.39,;12.79,-1.79,;10.22,-2.48,;8.73,-2.08,;-9.71,-3.48,;-10.48,-4.81,;-12.02,-4.81,;-12.79,-3.48,;-12.02,-2.14,;-10.48,-2.14,;-9.71,-.81,;-8.17,-.81,;-10.48,.52,;-12.02,.52,)|
Structure:
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