Reaction Details Report a problem with these data
Target
GTPase KRas [G12C]
Ligand
BDBM592011
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:
BDBM592011
Synonyms:
US11566007, Example A691
Type:
Small organic molecule
Emp. Form.:
C49H62N8O8S
Mol. Mass.:
923.13
SMILES:
CCn1c(c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3nc(cs3)-c3ccc1c2c3)NC(=O)C[C@@H]1COC2(CN(C2)C(=O)C#CC(C)(C)N(C)C)O1)-c1cccnc1[C@H](C)OC |r,wU:21.38,62.70,wD:13.18,38.42,(-8.15,-7.3,;-9.24,-6.21,;-8.84,-4.72,;-9.75,-3.48,;-8.84,-2.23,;-8.84,-.69,;-7.51,.08,;-6.02,.48,;-6.42,-1.01,;-7.37,1.91,;-6.03,2.68,;-6.03,4.22,;-7.37,4.99,;-4.7,4.99,;-4.7,6.53,;-3.36,7.3,;-2.03,6.53,;-2.03,4.99,;-3.36,4.22,;-.7,4.22,;.64,4.99,;-.7,2.68,;-2.03,1.91,;-2.03,.37,;-3.36,-.4,;-3.36,-1.94,;-1.62,-1.96,;-.7,-.4,;-4.71,-2.71,;-4.71,-4.25,;-6.05,-5.02,;-7.38,-4.25,;-7.38,-2.71,;-6.05,-1.94,;.64,1.91,;1.97,2.68,;1.97,4.22,;3.3,1.91,;4.64,2.68,;4.64,4.22,;6.1,4.69,;7.01,3.45,;8.1,2.36,;9.19,3.45,;8.1,4.54,;10.73,3.45,;11.5,4.78,;11.5,2.11,;12.27,.78,;13.04,-.55,;14.37,.22,;14.37,-1.32,;12.27,-1.89,;10.78,-2.28,;13.04,-3.22,;6.1,2.2,;-11.29,-3.48,;-12.06,-4.81,;-13.6,-4.81,;-14.37,-3.48,;-13.6,-2.14,;-12.06,-2.14,;-11.29,-.81,;-9.75,-.81,;-12.06,.52,;-11.29,1.86,)|
Structure:
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