Reaction Details Report a problem with these data
Target
GTPase KRas [G12C]
Ligand
BDBM591700
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:
BDBM591700
Synonyms:
US11566007, Example A379
Type:
Small organic molecule
Emp. Form.:
C54H74N10O6S
Mol. Mass.:
991.294
SMILES:
CCn1c(c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3nc(cs3)-c3ccc1c2c3)NC(=O)[C@H](C(C)C)N(C)CN1CC(C1)N(C)C(=O)C#CC(C)(C)N1CCC1)-c1cccnc1[C@H](C)OC |r,wU:67.75,21.38,37.45,wD:13.18,(-11.2,-7.4,;-11.97,-6.07,;-11.2,-4.73,;-12.1,-3.49,;-11.2,-2.24,;-11.2,-.7,;-9.87,.07,;-8.53,-.7,;-8.53,.84,;-9.72,1.9,;-8.39,2.67,;-8.39,4.21,;-9.72,4.98,;-7.05,4.98,;-7.05,6.52,;-5.72,7.29,;-4.39,6.52,;-4.39,4.98,;-5.72,4.21,;-3.05,4.21,;-1.72,4.98,;-3.05,2.67,;-4.39,1.9,;-4.39,.36,;-5.75,-.51,;-5.72,-1.95,;-3.85,-2.52,;-3,-.94,;-7.07,-2.72,;-7.07,-4.26,;-8.4,-5.03,;-9.73,-4.26,;-9.73,-2.72,;-8.4,-1.95,;-1.72,1.9,;-.39,2.67,;-.39,4.21,;.95,1.9,;.95,.36,;2.28,-.41,;-.39,-.41,;2.28,2.67,;2.28,4.21,;3.62,1.9,;4.95,2.67,;6.44,2.27,;6.84,3.76,;5.35,4.16,;8.17,4.53,;8.17,6.07,;9.5,3.76,;9.5,2.22,;10.84,4.53,;12.17,5.3,;13.5,6.07,;12.73,7.4,;14.27,7.4,;14.84,5.3,;15.24,3.81,;16.72,4.21,;16.33,5.7,;-13.64,-3.49,;-14.41,-4.82,;-15.95,-4.82,;-16.72,-3.49,;-15.95,-2.15,;-14.41,-2.15,;-13.64,-.82,;-12.1,-.82,;-14.41,.51,;-13.64,1.85,)|
Structure:
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