Reaction Details Report a problem with these data
Target
GTPase KRas [G13C]
Ligand
BDBM592026
Substrate
n/a
Meas. Tech.
Biochemical Assay
IC50
55.0±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:
BDBM592026
Synonyms:
US11566007, Example A706
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)N1C[C@@H]2OCCN([C@@H]2C1)C(=O)C=C)-c1cccnc1[C@H](C)OC |r,wU:21.38,64.72,37.45,wD:13.18,47.51,52.58,(-7.76,-7.3,;-8.85,-6.21,;-8.46,-4.72,;-9.36,-3.48,;-8.46,-2.23,;-8.46,-.69,;-7.12,.08,;-5.58,.08,;-6.35,-1.25,;-6.98,1.91,;-5.64,2.68,;-5.64,4.22,;-6.98,4.99,;-4.31,4.99,;-4.31,6.53,;-2.98,7.3,;-1.64,6.53,;-1.64,4.99,;-2.98,4.22,;-.31,4.22,;1.02,4.99,;-.31,2.68,;-1.64,1.91,;-1.64,.37,;-2.98,-.4,;-2.98,-1.94,;-1.64,-2.71,;-.31,-.4,;-4.32,-2.71,;-4.32,-4.25,;-5.66,-5.02,;-6.99,-4.25,;-6.99,-2.71,;-5.66,-1.94,;1.02,1.91,;2.36,2.68,;2.36,4.22,;3.69,1.91,;3.69,.37,;2.36,-.4,;5.03,-.4,;5.03,2.68,;5.03,4.22,;6.36,1.91,;6.36,.37,;7.69,2.68,;7.85,4.21,;9.36,4.53,;10.13,5.86,;11.67,5.86,;12.44,4.53,;11.67,3.2,;10.13,3.2,;9.1,2.05,;12.44,1.86,;13.98,1.86,;11.67,.53,;12.44,-.8,;-10.9,-3.48,;-11.67,-4.81,;-13.21,-4.81,;-13.98,-3.48,;-13.21,-2.14,;-11.67,-2.14,;-10.9,-.81,;-9.36,-.81,;-11.67,.52,;-13.21,.52,)|
Structure:
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