Reaction Details Report a problem with these data
Target
GTPase KRas [G12S]
Ligand
BDBM591710
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 [G12S]
Synonyms:
KRAS | KRAS2 | RASK2 | RASK_HUMAN
Type:
Enzyme Catalytic Domain
Mol. Mass.:
21686.12
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
189
Sequence:
MTEYKLVVVGASGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQRVEDAFYTLVREIRQYRLKKISKEEKTPGCVKIKKCIIM
  
Inhibitor
Name:
BDBM591710
Synonyms:
US11566007, Example A389
Type:
Small organic molecule
Emp. Form.:
C50H65N9O7S
Mol. Mass.:
936.172
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]2CN(C[C@@H]2C1)C(=O)C=C)-c1cccnc1[C@H](C)OC |r,wU:63.71,21.38,37.45,47.51,51.57,wD:13.18,(-9.23,-7.58,;-10,-6.25,;-9.23,-4.91,;-10.13,-3.67,;-9.23,-2.42,;-9.23,-.88,;-7.9,-.11,;-7.13,-1.45,;-6.36,-.11,;-7.75,1.72,;-6.42,2.49,;-6.42,4.03,;-7.75,4.8,;-5.08,4.8,;-5.08,6.34,;-3.75,7.11,;-2.42,6.34,;-2.42,4.8,;-3.75,4.03,;-1.08,4.03,;.25,4.8,;-1.08,2.49,;-2.42,1.72,;-2.42,.18,;-3.75,-.59,;-3.75,-2.13,;-2.42,-2.9,;-1.08,-.59,;-5.1,-2.9,;-5.1,-4.44,;-6.43,-5.21,;-7.76,-4.44,;-7.76,-2.9,;-6.43,-2.13,;.25,1.72,;1.58,2.49,;1.58,4.03,;2.92,1.72,;2.92,.18,;4.25,-.59,;1.58,-.59,;4.25,2.49,;4.25,4.03,;5.59,1.72,;5.59,.18,;6.92,2.49,;8.38,2.01,;9.29,3.26,;10.75,3.73,;10.75,5.27,;9.29,5.75,;8.38,4.5,;6.92,4.03,;12.09,6.04,;12.09,7.58,;13.42,5.27,;14.75,6.04,;-11.67,-3.67,;-12.44,-5,;-13.98,-5,;-14.75,-3.67,;-13.98,-2.34,;-12.44,-2.34,;-11.67,-1,;-10.13,-1,;-12.44,.33,;-13.98,.33,)|
Structure:
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