Reaction Details Report a problem with these data
Target
GTPase KRas [G13C]
Ligand
BDBM592021
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:
BDBM592021
Synonyms:
US11566007, Example A701
Type:
Small organic molecule
Emp. Form.:
C53H72N10O7S
Mol. Mass.:
993.267
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)N1CCN(C(=O)\C=C\CN(C)C)C2(CC2)C1)-c1cccnc1[C@H](C)OC |r,wU:21.38,67.75,37.45,wD:13.18,(-9.96,-7.3,;-11.04,-6.21,;-10.65,-4.72,;-11.55,-3.48,;-10.65,-2.23,;-10.65,-.69,;-9.31,.08,;-7.83,.48,;-8.22,-1.01,;-9.17,1.91,;-7.83,2.68,;-7.83,4.22,;-9.17,4.99,;-6.5,4.99,;-6.5,6.53,;-5.17,7.3,;-3.83,6.53,;-3.83,4.99,;-5.17,4.22,;-2.5,4.22,;-1.17,4.99,;-2.5,2.68,;-3.83,1.91,;-3.83,.37,;-5.17,-.4,;-5.17,-1.94,;-3.83,-2.71,;-2.5,-.4,;-6.51,-2.71,;-6.51,-4.25,;-7.85,-5.02,;-9.18,-4.25,;-9.18,-2.71,;-7.85,-1.94,;-1.17,1.91,;.17,2.68,;.17,4.22,;1.5,1.91,;1.5,.37,;2.83,-.4,;.17,-.4,;2.83,2.68,;2.83,4.22,;4.17,1.91,;4.17,.37,;5.5,2.68,;6.84,1.91,;8.17,2.68,;8.17,4.22,;9.5,4.99,;9.5,6.53,;10.84,4.22,;12.17,4.99,;13.5,4.22,;14.84,4.99,;14.84,6.53,;16.17,4.22,;6.84,4.99,;7.61,6.32,;6.07,6.32,;5.5,4.22,;-13.09,-3.48,;-13.86,-4.81,;-15.4,-4.81,;-16.17,-3.48,;-15.4,-2.14,;-13.86,-2.14,;-13.09,-.81,;-11.55,-.81,;-13.86,.52,;-15.4,.52,)|
Structure:
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