Reaction Details Report a problem with these data
Target
GTPase KRas [G12C]
Ligand
BDBM592055
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:
BDBM592055
Synonyms:
Synthesis of 2-acryloyl-N-((2S)-1-(((63S,4S,Z)-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)-thiazola-1(5,3)-indola-6(1,3)-pyridazinacycloundecaphane-4-yl)amino)-3-methyl-1-oxobutan-2-yl)-N-methyl-5-oxa-2,9-diazaspiro[3.5]nonane-9-carboxamide | US11566007, Example A735
Type:
Small organic molecule
Emp. Form.:
C50H65N9O8S
Mol. Mass.:
952.172
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)C(=O)N1CCCOC11CN(C1)C(=O)C=C)-c1cccnc1[C@H](C)OC |r,wU:21.38,64.72,37.45,wD:13.18,(-6.62,-7.3,;-7.71,-6.21,;-7.31,-4.72,;-8.22,-3.48,;-7.31,-2.23,;-7.31,-.69,;-5.98,.08,;-4.44,.08,;-5.21,-1.25,;-5.83,1.91,;-4.5,2.68,;-4.5,4.22,;-5.83,4.99,;-3.17,4.99,;-3.17,6.53,;-1.83,7.3,;-.5,6.53,;-.5,4.99,;-1.83,4.22,;.83,4.22,;2.17,4.99,;.83,2.68,;-.5,1.91,;-.5,.37,;-1.83,-.4,;-1.85,-1.94,;-.52,-2.71,;.83,-.4,;-3.18,-2.71,;-3.18,-4.25,;-4.51,-5.02,;-5.85,-4.25,;-5.85,-2.71,;-4.51,-1.94,;2.17,1.91,;3.5,2.68,;3.5,4.22,;4.84,1.91,;4.84,.37,;3.5,-.4,;6.17,-.4,;6.17,2.68,;6.17,4.22,;7.5,1.91,;7.5,.37,;8.84,2.68,;8.84,4.22,;10.17,4.99,;11.5,4.22,;11.5,2.68,;10.17,1.91,;9.08,.82,;10.17,-.27,;11.26,.82,;10.17,-1.81,;8.84,-2.58,;11.5,-2.58,;12.84,-1.81,;-9.76,-3.48,;-10.53,-4.81,;-12.07,-4.81,;-12.84,-3.48,;-12.07,-2.14,;-10.53,-2.14,;-9.76,-.81,;-8.22,-.81,;-10.53,.52,;-12.07,.52,)|
Structure:
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