Reaction Details Report a problem with these data
Target
GTPase KRas [Q61H]
Ligand
BDBM591856
Substrate
n/a
Meas. Tech.
Biochemical Assay
IC50
55.0±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:
BDBM591856
Synonyms:
US11566007, Example A536 | US11566007, Example A537
Type:
Small organic molecule
Emp. Form.:
C54H72N8O8
Mol. Mass.:
961.1983
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)-c1cc(CN(C)C)cnc1[C@H](C)OC |r,wU:21.40,66.73,39.47,wD:13.18,47.51,(-8.32,-6.55,;-6.83,-6.15,;-6.43,-4.66,;-7.33,-3.42,;-6.43,-2.17,;-6.43,-.63,;-5.1,.14,;-3.61,.54,;-4.01,-.95,;-5.69,1.92,;-3.62,2.74,;-3.62,4.28,;-4.95,5.05,;-2.28,5.05,;-2.28,6.59,;-.95,7.36,;.38,6.59,;.38,5.05,;-.95,4.28,;1.72,4.28,;3.05,5.05,;1.72,2.74,;.38,1.97,;.38,.43,;1.72,-.34,;1.72,-1.88,;3.05,-2.65,;.38,-2.65,;-.95,-1.88,;-.95,-.34,;-2.3,-2.65,;-2.3,-4.19,;-3.63,-4.96,;-4.96,-4.19,;-4.96,-2.65,;-3.63,-1.88,;3.05,1.97,;4.38,2.74,;4.38,4.28,;5.72,1.97,;5.72,.43,;4.38,-.34,;7.05,-.34,;7.05,2.74,;7.05,4.28,;8.39,1.97,;8.39,.43,;9.72,2.74,;11.18,2.26,;12.09,3.51,;11.18,4.75,;9.72,4.28,;11.95,6.09,;11.18,7.42,;13.49,6.09,;14.26,4.75,;-8.87,-3.42,;-9.64,-4.75,;-11.18,-4.75,;-11.95,-6.09,;-13.49,-6.09,;-14.26,-7.42,;-14.26,-4.75,;-11.95,-3.42,;-11.18,-2.08,;-9.64,-2.08,;-8.87,-.75,;-7.33,-.75,;-9.64,.58,;-8.87,1.92,)|
Structure:
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