Reaction Details Report a problem with these data
Target
GTPase KRas [G12V]
Ligand
BDBM591971
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 [G12V]
Synonyms:
KRAS | KRAS2 | RASK2 | RASK_HUMAN
Type:
Enzyme Catalytic Domain
Mol. Mass.:
21698.18
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
189
Sequence:
MTEYKLVVVGAVGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQRVEDAFYTLVREIRQYRLKKISKEEKTPGCVKIKKCIIM
  
Inhibitor
Name:
BDBM591971
Synonyms:
US11566007, Example A651
Type:
Small organic molecule
Emp. Form.:
C52H69N9O7S
Mol. Mass.:
964.225
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)N1CCC2(CN(C2)C(=O)C(C)=C)CC1)-c1cccnc1[C@H](C)OC |r,wU:21.38,65.73,37.45,wD:13.18,(-8.9,-7.46,;-9.99,-6.37,;-9.59,-4.88,;-10.49,-3.64,;-9.59,-2.39,;-9.59,-.85,;-8.26,-.08,;-6.77,.32,;-7.17,-1.17,;-8.11,1.75,;-6.78,2.52,;-6.78,4.06,;-8.11,4.83,;-5.44,4.83,;-5.44,6.37,;-4.11,7.14,;-2.78,6.37,;-2.78,4.83,;-4.11,4.06,;-1.44,4.06,;-.11,4.83,;-1.44,2.52,;-2.78,1.75,;-2.78,.21,;-4.11,-.56,;-4.12,-2.1,;-2.78,-2.87,;-1.44,-.56,;-5.46,-2.87,;-5.46,-4.41,;-6.79,-5.18,;-8.12,-4.41,;-8.12,-2.87,;-6.79,-2.1,;-.11,1.75,;1.22,2.52,;1.22,4.06,;2.56,1.75,;2.56,.21,;3.89,-.56,;1.22,-.56,;3.89,2.52,;3.89,4.06,;5.23,1.75,;5.23,.21,;6.56,2.52,;7.89,1.75,;9.23,2.52,;9.23,4.06,;10.71,3.66,;11.11,5.15,;9.63,5.55,;12.45,5.92,;12.45,7.46,;13.78,5.15,;13.78,3.61,;15.11,5.92,;7.89,4.83,;6.56,4.06,;-12.03,-3.64,;-12.8,-4.97,;-14.34,-4.97,;-15.11,-3.64,;-14.34,-2.3,;-12.8,-2.3,;-12.03,-.97,;-10.49,-.97,;-12.8,.37,;-12.03,1.7,)|
Structure:
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