Reaction Details Report a problem with these data
Target
GTPase KRas [G12V]
Ligand
BDBM591984
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:
BDBM591984
Synonyms:
US11566007, Example A664
Type:
Small organic molecule
Emp. Form.:
C53H69F3N10O7S
Mol. Mass.:
1047.238
SMILES:
CO[C@@H](C)c1ncccc1-c1c2CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](Cc3nc(cs3)-c3ccc(n1CC(F)(F)F)c2c3)NC(=O)[C@H](C(C)C)N(C)C(=O)N1CCN(C(=O)\C=C\CN(C)C)C2(CC2)C1 |r,wU:28.52,2.2,50.59,wD:20.26,(-13.09,2.6,;-13.86,1.27,;-13.09,-.06,;-11.55,-.06,;-13.86,-1.4,;-15.4,-1.4,;-16.17,-2.73,;-15.4,-4.07,;-13.86,-4.07,;-13.09,-2.73,;-11.55,-2.73,;-10.65,-1.49,;-10.65,.05,;-9.31,.82,;-7.83,1.22,;-8.22,-.27,;-9.17,2.65,;-7.83,3.42,;-7.83,4.96,;-9.17,5.73,;-6.5,5.73,;-6.5,7.27,;-5.17,8.04,;-3.83,7.27,;-3.83,5.73,;-5.17,4.96,;-2.5,4.96,;-1.17,5.73,;-2.5,3.42,;-3.83,2.65,;-3.83,1.11,;-5.17,.34,;-5.18,-1.19,;-3.83,-1.97,;-2.57,-.31,;-6.51,-1.96,;-6.51,-3.5,;-7.85,-4.27,;-9.18,-3.5,;-10.65,-3.98,;-11.04,-5.47,;-9.96,-6.55,;-10.35,-8.04,;-8.47,-6.16,;-8.87,-7.64,;-9.18,-1.96,;-7.85,-1.19,;-1.17,2.65,;.17,3.42,;.17,4.96,;1.5,2.65,;1.5,1.11,;2.83,.34,;.17,.34,;2.83,3.42,;2.83,4.96,;4.17,2.65,;4.17,1.11,;5.5,3.42,;6.84,2.65,;8.17,3.42,;8.17,4.96,;9.5,5.73,;9.5,7.27,;10.84,4.96,;12.17,5.73,;13.5,4.96,;14.84,5.73,;16.17,4.96,;14.84,7.27,;6.84,5.73,;7.61,7.07,;6.07,7.07,;5.5,4.96,)|
Structure:
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