Reaction Details Report a problem with these data
Target
GTPase KRas [G12C]
Ligand
BDBM591462
Substrate
n/a
Meas. Tech.
Biochemical Assay
IC50
<10.00±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 [G12C]
Synonyms:
GTPase KRas (G12C) | KRAS | KRAS2 | RASK2 | RASK_HUMAN
Type:
Enzyme Catalytic Domain
Mol. Mass.:
21702.19
Organism:
Homo sapiens (Human)
Description:
P01116[G12C]
Residue:
189
Sequence:
MTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQRVEDAFYTLVREIRQYRLKKISKEEKTPGCVKIKKCIIM
  
Inhibitor
Name:
BDBM591462
Synonyms:
US11566007, Example A140
Type:
Small organic molecule
Emp. Form.:
C54H70N8O7
Mol. Mass.:
943.183
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)N(C)C(=O)[C@H]1CCN(C1)C(=O)C#CCN(C)C)-c1cnccc1[C@H](C)OC |r,wU:21.39,38.46,65.72,wD:13.18,46.50,(-9.42,-8.67,;-10.19,-7.34,;-9.42,-6,;-10.32,-4.76,;-9.42,-3.51,;-9.42,-1.97,;-8.08,-1.2,;-6.6,-.8,;-6.99,-2.29,;-7.94,.63,;-6.61,1.4,;-6.61,2.94,;-7.94,3.71,;-5.27,3.71,;-5.27,5.25,;-3.94,6.02,;-2.6,5.25,;-2.6,3.71,;-3.94,2.94,;-1.27,2.94,;.06,3.71,;-1.27,1.4,;-2.6,.63,;-2.6,-.91,;-1.27,-1.68,;-1.27,-3.22,;-2.6,-3.99,;-3.94,-3.22,;-3.94,-1.68,;-5.29,-3.99,;-5.29,-5.53,;-6.62,-6.3,;-7.95,-5.53,;-7.95,-3.99,;-6.62,-3.22,;.06,.63,;1.4,1.4,;1.4,2.94,;2.73,.63,;2.73,-.91,;1.4,-1.68,;4.06,-1.68,;4.06,1.4,;4.06,2.94,;5.4,.63,;5.4,-.91,;6.73,1.4,;8.2,.92,;9.1,2.17,;8.2,3.41,;6.73,2.94,;8.59,4.9,;7.51,5.99,;10.08,5.3,;11.57,5.7,;13.06,6.1,;13.46,7.58,;14.94,7.98,;12.37,8.67,;-11.86,-4.76,;-12.63,-6.09,;-14.17,-6.09,;-14.94,-4.76,;-14.17,-3.42,;-12.63,-3.42,;-11.86,-2.09,;-10.32,-2.09,;-12.63,-.76,;-14.17,-.76,)|
Structure:
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