Reaction Details Report a problem with these data
Target
GTPase KRas [G12V]
Ligand
BDBM591999
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 [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:
BDBM591999
Synonyms:
US11566007, Example A679
Type:
Small organic molecule
Emp. Form.:
C50H62F3N9O7S
Mol. Mass.:
990.144
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)C2(CC2)C1 |r,wU:28.52,2.2,50.59,wD:20.26,(-11.09,2.6,;-11.86,1.27,;-11.09,-.06,;-9.55,-.06,;-11.86,-1.4,;-13.4,-1.4,;-14.17,-2.73,;-13.4,-4.07,;-11.86,-4.07,;-11.09,-2.73,;-9.55,-2.73,;-8.65,-1.49,;-8.65,.05,;-7.31,.82,;-5.82,1.22,;-6.22,-.27,;-7.17,2.65,;-5.83,3.42,;-5.83,4.96,;-7.17,5.73,;-4.5,5.73,;-4.5,7.27,;-3.17,8.04,;-1.83,7.27,;-1.83,5.73,;-3.17,4.96,;-.5,4.96,;.83,5.73,;-.5,3.42,;-1.83,2.65,;-1.83,1.11,;-3.17,.34,;-3.17,-1.2,;-1.83,-1.97,;-.73,-.45,;-4.51,-1.96,;-4.51,-3.5,;-5.85,-4.27,;-7.18,-3.5,;-8.65,-3.98,;-9.04,-5.47,;-7.96,-6.55,;-8.35,-8.04,;-6.47,-6.16,;-6.87,-7.64,;-7.18,-1.96,;-5.85,-1.19,;.83,2.65,;2.17,3.42,;2.17,4.96,;3.5,2.65,;3.5,1.11,;4.84,.34,;2.17,.34,;4.84,3.42,;4.84,4.96,;6.17,2.65,;6.17,1.11,;7.5,3.42,;8.84,2.65,;10.17,3.42,;10.17,4.96,;11.5,5.73,;11.5,7.27,;12.84,4.96,;14.17,5.73,;8.84,5.73,;9.61,7.07,;8.07,7.07,;7.5,4.96,)|
Structure:
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