Reaction Details Report a problem with these data
Target
GTPase KRas [G13C]
Ligand
BDBM592048
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:
BDBM592048
Synonyms:
US11566007, Example A728
Type:
Small organic molecule
Emp. Form.:
C49H65N9O7S
Mol. Mass.:
924.162
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)N(C)[C@H]1CCN(C1)C(=O)C=C)-c1cccnc1[C@H](C)OC |r,wU:21.38,62.69,37.45,47.51,wD:13.18,(-7.18,-7.3,;-8.26,-6.21,;-7.87,-4.72,;-8.77,-3.48,;-7.87,-2.23,;-7.87,-.69,;-6.53,.08,;-5.04,.48,;-5.44,-1.01,;-6.39,1.91,;-5.05,2.68,;-5.05,4.22,;-6.39,4.99,;-3.72,4.99,;-3.72,6.53,;-2.39,7.3,;-1.05,6.53,;-1.05,4.99,;-2.39,4.22,;.28,4.22,;1.61,4.99,;.28,2.68,;-1.05,1.91,;-1.05,.37,;-2.39,-.4,;-2.4,-1.94,;-1.07,-2.71,;.28,-.4,;-3.73,-2.71,;-3.73,-4.25,;-5.07,-5.02,;-6.4,-4.25,;-6.4,-2.71,;-5.07,-1.94,;1.61,1.91,;2.95,2.68,;2.95,4.22,;4.28,1.91,;4.28,.37,;2.95,-.4,;5.62,-.4,;5.62,2.68,;5.62,4.22,;6.95,1.91,;6.95,.37,;8.28,2.68,;8.28,4.22,;9.62,1.91,;11.08,2.38,;11.99,1.14,;11.08,-.11,;9.62,.37,;11.85,-1.44,;13.39,-1.44,;11.08,-2.77,;11.85,-4.11,;-10.31,-3.48,;-11.08,-4.81,;-12.62,-4.81,;-13.39,-3.48,;-12.62,-2.14,;-11.08,-2.14,;-10.31,-.81,;-8.77,-.81,;-11.08,.52,;-12.62,.52,)|
Structure:
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