Reaction Details Report a problem with these data
Target
GTPase KRas [Q61H]
Ligand
BDBM591549
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 [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:
BDBM591549
Synonyms:
US11566007, Example A227
Type:
Small organic molecule
Emp. Form.:
C51H62N6O8
Mol. Mass.:
887.0734
SMILES:
CCn1c(c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3cc(O)cc(c3)-c3ccc1c2c3)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C1)C(=O)C=C)-c1cccc2COCc12 |r,wU:21.40,39.47,wD:13.18,47.51,(-7.53,-7.34,;-8.3,-6.01,;-7.53,-4.68,;-8.44,-3.43,;-7.53,-2.18,;-7.53,-.64,;-6.2,.13,;-5.11,-.96,;-4.71,.52,;-6.05,1.95,;-4.72,2.72,;-4.72,4.26,;-6.05,5.03,;-3.39,5.03,;-3.39,6.57,;-2.05,7.34,;-.72,6.57,;-.72,5.03,;-2.05,4.26,;.61,4.26,;1.95,5.03,;.61,2.72,;-.72,1.95,;-.72,.41,;.61,-.36,;.61,-1.9,;1.95,-2.67,;-.72,-2.67,;-2.05,-1.9,;-2.05,-.36,;-3.4,-2.66,;-3.4,-4.2,;-4.73,-4.97,;-6.07,-4.2,;-6.07,-2.66,;-4.73,-1.89,;1.95,1.95,;3.28,2.72,;3.28,4.26,;4.62,1.95,;4.62,.41,;5.95,-.36,;3.28,-.36,;5.95,2.72,;5.95,4.26,;7.28,1.95,;7.28,.41,;8.62,2.72,;10.08,2.25,;10.99,3.49,;10.08,4.74,;8.62,4.26,;10.48,6.23,;9.39,7.32,;11.97,6.63,;13.06,5.54,;-9.98,-3.43,;-10.75,-4.76,;-12.29,-4.76,;-13.06,-3.43,;-12.29,-2.1,;-12.76,-.63,;-11.52,.27,;-10.27,-.63,;-10.75,-2.1,)|
Structure:
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