Reaction Details Report a problem with these data
Target
GTPase KRas [G13D]
Ligand
BDBM591881
Substrate
n/a
Meas. Tech.
Biochemical Assay
IC50
5500±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 [G13D]
Synonyms:
KRAS | KRAS2 | RASK2 | RASK_HUMAN
Type:
Enzyme Catalytic Domain
Mol. Mass.:
21713.12
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
189
Sequence:
MTEYKLVVVGAGDVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQRVEDAFYTLVREIRQYRLKKISKEEKTPGCVKIKKCIIM
  
Inhibitor
Name:
BDBM591881
Synonyms:
US11566007, Example A561
Type:
Small organic molecule
Emp. Form.:
C49H63N9O7S
Mol. Mass.:
922.146
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]2CN(C[C@@H]12)C(=O)C=C)-c1cccnc1[C@H](C)OC |r,wU:21.38,62.70,37.45,51.56,47.51,wD:13.18,(-7.9,-7.3,;-8.99,-6.21,;-8.59,-4.72,;-9.49,-3.48,;-8.59,-2.23,;-8.59,-.69,;-7.25,.08,;-5.77,.48,;-6.17,-1.01,;-7.11,1.91,;-5.78,2.68,;-5.78,4.22,;-7.11,4.99,;-4.44,4.99,;-4.44,6.53,;-3.11,7.3,;-1.78,6.53,;-1.78,4.99,;-3.11,4.22,;-.44,4.22,;.89,4.99,;-.44,2.68,;-1.78,1.91,;-1.78,.37,;-3.11,-.4,;-3.11,-1.94,;-1.78,-2.71,;-.44,-.4,;-4.46,-2.71,;-4.46,-4.25,;-5.79,-5.02,;-7.12,-4.25,;-7.12,-2.71,;-5.79,-1.94,;.89,1.91,;2.23,2.68,;2.23,4.22,;3.56,1.91,;3.56,.37,;2.23,-.4,;4.89,-.4,;4.89,2.68,;4.89,4.22,;6.23,1.91,;6.23,.37,;7.56,2.68,;7.96,4.17,;9.45,3.77,;10.98,3.85,;11.54,2.41,;10.34,1.44,;9.05,2.28,;13.02,2.01,;14.11,3.1,;13.42,.52,;12.33,-.56,;-11.03,-3.48,;-11.8,-4.81,;-13.34,-4.81,;-14.11,-3.48,;-13.34,-2.14,;-11.8,-2.14,;-11.03,-.81,;-9.49,-.81,;-11.8,.52,;-13.34,.52,)|
Structure:
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