Reaction Details Report a problem with these data
Target
GTPase KRas [G12C]
Ligand
BDBM591452
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:
BDBM591452
Synonyms:
US11566007, Example A130
Type:
Small organic molecule
Emp. Form.:
C52H67N9O7
Mol. Mass.:
930.1445
SMILES:
CCn1c(c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3cc(ccn3)-c3ccc1c2c3)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C1)C(=O)C#CCN(C)C)-c1cnccc1COC |r,wU:21.39,38.46,wD:13.18,46.50,(-9.76,-7.38,;-10.53,-6.05,;-9.76,-4.72,;-10.67,-3.47,;-9.76,-2.22,;-9.76,-.68,;-8.43,.09,;-6.94,.48,;-7.34,-1,;-8.28,1.91,;-6.95,2.68,;-6.95,4.22,;-8.28,4.99,;-5.62,4.99,;-5.62,6.53,;-4.28,7.3,;-2.95,6.53,;-2.95,4.99,;-4.28,4.22,;-1.62,4.22,;-.28,4.99,;-1.62,2.68,;-2.95,1.91,;-2.95,.37,;-4.28,-.4,;-4.28,-1.94,;-2.95,-2.71,;-1.62,-1.94,;-1.62,-.4,;-5.63,-2.7,;-5.63,-4.24,;-6.96,-5.01,;-8.3,-4.24,;-8.3,-2.7,;-6.96,-1.93,;-.28,1.91,;1.05,2.68,;1.05,4.22,;2.38,1.91,;2.38,.37,;1.05,-.4,;3.72,-.4,;3.72,2.68,;3.72,4.22,;5.05,1.91,;5.05,.37,;6.39,2.68,;7.85,2.21,;8.76,3.45,;7.85,4.7,;6.39,4.22,;8.25,6.19,;7.16,7.28,;9.74,6.59,;11.22,6.98,;12.71,7.38,;13.8,6.29,;15.29,6.69,;13.4,4.81,;-12.21,-3.47,;-12.98,-4.8,;-14.52,-4.8,;-15.29,-3.47,;-14.52,-2.14,;-12.98,-2.14,;-12.21,-.8,;-12.98,.53,;-14.52,.53,)|
Structure:
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