Reaction Details Report a problem with these data
Target
GTPase KRas [Q61H]
Ligand
BDBM591686
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 [Q61H]
Synonyms:
KRAS | KRAS2 | RASK2 | RASK_HUMAN
Type:
Enzyme Catalytic Domain
Mol. Mass.:
21665.61
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
189
Sequence:
MTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGHEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQRVEDAFYTLVREIRQYRLKKISKEEKTPGCVKIKKCIIM
  
Inhibitor
Name:
BDBM591686
Synonyms:
US11566007, Example A365
Type:
Small organic molecule
Emp. Form.:
C58H76N8O6
Mol. Mass.:
981.274
SMILES:
CCn1c(c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3cccc(c3)-c3ccc1c2c3)NC(=O)[C@H](C(C)C)N1CC[C@]2(CCN(C2)C(=O)C#CC(C)(C)N2CCC2)C1)-c1cccnc1[C@H](C)OC |r,wU:68.77,21.39,38.46,45.67,wD:13.18,(-9.68,-7.34,;-10.45,-6.01,;-9.68,-4.68,;-10.59,-3.43,;-9.68,-2.18,;-9.68,-.64,;-8.35,.13,;-7.01,-.64,;-6.86,.52,;-8.2,1.95,;-6.87,2.72,;-6.87,4.26,;-8.2,5.03,;-5.54,5.03,;-5.54,6.57,;-4.2,7.34,;-2.87,6.57,;-2.87,5.03,;-4.2,4.26,;-1.54,4.26,;-.2,5.03,;-1.54,2.72,;-2.87,1.95,;-2.87,.41,;-1.54,-.36,;-1.54,-1.9,;-2.87,-2.67,;-4.2,-1.9,;-4.2,-.36,;-5.55,-2.66,;-5.55,-4.2,;-6.88,-4.97,;-8.22,-4.2,;-8.22,-2.66,;-6.88,-1.89,;-.2,1.95,;1.13,2.72,;1.13,4.26,;2.47,1.95,;2.47,.41,;3.8,-.36,;1.13,-.36,;3.8,2.72,;3.8,4.26,;5.26,4.74,;6.17,3.49,;7.07,2.25,;8.54,2.72,;8.54,4.26,;7.07,4.74,;9.87,5.03,;9.87,6.57,;11.21,4.26,;12.54,3.49,;13.87,2.72,;15.21,3.49,;13.87,4.26,;13.87,1.18,;12.78,.1,;13.87,-.99,;14.96,.1,;5.26,2.25,;-12.13,-3.43,;-12.9,-4.76,;-14.44,-4.76,;-15.21,-3.43,;-14.44,-2.1,;-12.9,-2.1,;-12.13,-.76,;-10.59,-.76,;-12.9,.57,;-12.13,1.9,)|
Structure:
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