Reaction Details Report a problem with these data
Target
GTPase KRas [G13C]
Ligand
BDBM591651
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 [G13C]
Synonyms:
KRAS | KRAS2 | RASK2 | RASK_HUMAN
Type:
Enzyme Catalytic Domain
Mol. Mass.:
21702.19
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
189
Sequence:
MTEYKLVVVGAGCVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQRVEDAFYTLVREIRQYRLKKISKEEKTPGCVKIKKCIIM
  
Inhibitor
Name:
BDBM591651
Synonyms:
US11566007, Example A330
Type:
Small organic molecule
Emp. Form.:
C48H62N8O7S
Mol. Mass.:
895.12
SMILES:
CCn1c(c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3csc(n3)-c3ccc1c2c3)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C1)C(=O)C=C)-c1cccnc1[C@H](C)OC |r,wU:21.38,37.45,60.67,wD:13.18,45.49,(-7.58,-7.38,;-8.35,-6.04,;-7.58,-4.71,;-8.49,-3.46,;-7.58,-2.22,;-7.58,-.68,;-6.25,.09,;-4.76,.49,;-5.16,-1,;-6.11,1.92,;-4.77,2.69,;-4.77,4.23,;-6.11,5,;-3.44,5,;-3.44,6.54,;-2.1,7.31,;-.77,6.54,;-.77,5,;-2.1,4.23,;.56,4.23,;1.9,5,;.56,2.69,;-.77,1.92,;-.77,.38,;.13,-.86,;-.77,-2.11,;-2.24,-1.63,;-2.24,-.09,;-3.45,-2.69,;-3.45,-4.23,;-4.79,-5,;-6.12,-4.23,;-6.12,-2.69,;-4.79,-1.92,;1.9,1.92,;3.23,2.69,;3.23,4.23,;4.56,1.92,;4.56,.38,;5.9,-.39,;3.23,-.39,;5.9,2.69,;5.9,4.23,;7.23,1.92,;7.23,.38,;8.56,2.69,;10.03,2.22,;10.93,3.46,;10.03,4.71,;8.56,4.23,;10.8,6.04,;10.03,7.38,;12.34,6.04,;13.11,7.38,;-10.03,-3.46,;-10.8,-4.8,;-12.34,-4.8,;-13.11,-3.46,;-12.34,-2.13,;-10.8,-2.13,;-10.03,-.8,;-8.49,-.8,;-10.8,.54,;-12.34,.54,)|
Structure:
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