Reaction Details Report a problem with these data
Target
GTPase KRas [Q61H]
Ligand
BDBM591815
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:
BDBM591815
Synonyms:
US11566007, Example A495
Type:
Small organic molecule
Emp. Form.:
C49H62N8O7S
Mol. Mass.:
907.131
SMILES:
CCn1c(c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3nc(cs3)-c3ccc1c2c3)NC(=O)[C@@H]1CCCCCN1C(=O)[C@H]1CCN(C1)C(=O)C=C)-c1cccnc1[C@H](C)OC |r,wU:37.41,21.38,61.69,46.51,wD:13.18,(-6.94,-7.34,;-7.71,-6.01,;-6.94,-4.68,;-7.85,-3.43,;-6.94,-2.18,;-6.94,-.64,;-5.61,.13,;-4.12,.52,;-4.52,-.96,;-5.46,1.95,;-4.13,2.72,;-4.13,4.26,;-5.46,5.03,;-2.8,5.03,;-2.8,6.57,;-1.46,7.34,;-.13,6.57,;-.13,5.03,;-1.46,4.26,;1.21,4.26,;2.54,5.03,;1.21,2.72,;-.13,1.95,;-.13,.41,;-1.46,-.36,;-1.46,-1.9,;-.05,-1.9,;1.21,-.36,;-2.81,-2.66,;-2.81,-4.2,;-4.14,-4.97,;-5.48,-4.2,;-5.48,-2.66,;-4.14,-1.89,;2.54,1.95,;3.87,2.72,;3.87,4.26,;5.21,1.95,;5.21,.41,;6.41,-.55,;7.91,-.2,;8.58,1.18,;7.91,2.57,;6.45,2.86,;6.45,4.4,;5.12,5.17,;7.79,5.17,;7.79,6.71,;9.25,7.18,;10.16,5.94,;9.25,4.69,;11.7,5.94,;12.47,7.27,;12.47,4.61,;11.7,3.27,;-9.39,-3.43,;-10.16,-4.76,;-11.7,-4.76,;-12.47,-3.43,;-11.7,-2.1,;-10.16,-2.1,;-9.39,-.76,;-7.85,-.76,;-10.16,.57,;-9.39,1.9,)|
Structure:
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