Reaction Details Report a problem with these data
Target
GTPase KRas [G13C]
Ligand
BDBM592042
Substrate
n/a
Meas. Tech.
Biochemical Assay
IC50
550±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 [G13C]
Synonyms:
KRAS | KRAS2 | RASK2 | RASK_HUMAN
Type:
Enzyme Catalytic Domain
Mol. Mass.:
21702.19
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
189
Sequence:
MTEYKLVVVGAGCVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQRVEDAFYTLVREIRQYRLKKISKEEKTPGCVKIKKCIIM
  
Inhibitor
Name:
BDBM592042
Synonyms:
Synthesis of 1-acryloyl-N-((2S)-1-(((63S,4S)-11-ethyl-12-(2-((S)-1-methoxyethyl)pyridin-3-yl)-10,10-dimethyl-5,7-dioxo-61,62,63,64,65,66-hexahydro-11H-8-oxa-2(4,2)-morpholina-1(5,3)-indola-6(1,3)-pyridazinacycloundecaphane-4-yl)amino)-3-methyl-1-oxobutan-2-yl)-4-fluoro-N-methylpiperidine-4-carboxamide | US11566007, Example A722
Type:
Small organic molecule
Emp. Form.:
C50H69FN8O8
Mol. Mass.:
929.1301
SMILES:
CCn1c(c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C[C@H]3CN(CCO3)c3ccc1c2c3)NC(=O)[C@H](C(C)C)N(C)C(=O)C1(F)CCN(CC1)C(=O)C=C)-c1cccnc1C(C)OC |r,wU:21.39,38.46,wD:13.18,23.29,(-7.96,-7.3,;-9.04,-6.21,;-8.65,-4.72,;-9.55,-3.48,;-8.65,-2.23,;-8.65,-.69,;-7.31,.08,;-5.77,.08,;-6.54,-1.25,;-7.17,1.91,;-5.83,2.68,;-5.83,4.22,;-7.17,4.99,;-4.5,4.99,;-4.5,6.53,;-3.17,7.3,;-1.83,6.53,;-1.83,4.99,;-3.17,4.22,;-.5,4.22,;.83,4.99,;-.5,2.68,;-1.83,1.91,;-1.83,.37,;-3.17,-.4,;-3.18,-1.94,;-1.85,-2.71,;-.5,-1.94,;-.5,-.4,;-4.51,-2.71,;-4.51,-4.25,;-5.85,-5.02,;-7.18,-4.25,;-7.18,-2.71,;-5.85,-1.94,;.83,1.91,;2.17,2.68,;2.17,4.22,;3.5,1.91,;3.5,.37,;2.17,-.4,;4.84,-.4,;4.84,2.68,;4.84,4.22,;6.17,1.91,;6.17,.37,;7.5,2.68,;7.5,1.14,;8.84,1.91,;10.17,2.68,;10.17,4.22,;8.84,4.99,;7.5,4.22,;11.5,4.99,;11.5,6.53,;12.84,4.22,;14.17,4.99,;-11.09,-3.48,;-11.86,-4.81,;-13.4,-4.81,;-14.17,-3.48,;-13.4,-2.14,;-11.86,-2.14,;-11.09,-.81,;-9.55,-.81,;-11.86,.52,;-10.87,1.7,)|
Structure:
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