Reaction Details Report a problem with these data
Target
GTPase KRas [G12V]
Ligand
BDBM591688
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:
BDBM591688
Synonyms:
US11566007, Example A367
Type:
Small organic molecule
Emp. Form.:
C51H67N9O7S
Mol. Mass.:
950.199
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)N1CC[C@@]2(CCN(C2)C(=O)C=C)C1)-c1cccnc1[C@H](C)OC |r,wU:64.72,21.38,37.45,wD:13.18,48.53,(-9.09,-7.34,;-9.86,-6.01,;-9.09,-4.68,;-10,-3.43,;-9.09,-2.18,;-9.09,-.64,;-7.76,.13,;-6.99,-1.21,;-6.22,.13,;-7.61,1.95,;-6.28,2.72,;-6.28,4.26,;-7.61,5.03,;-4.95,5.03,;-4.95,6.57,;-3.61,7.34,;-2.28,6.57,;-2.28,5.03,;-3.61,4.26,;-.95,4.26,;.39,5.03,;-.95,2.72,;-2.28,1.95,;-2.28,.41,;-3.61,-.49,;-3.61,-1.9,;-1.77,-2.35,;-1.04,-.81,;-4.96,-2.66,;-4.96,-4.2,;-6.29,-4.97,;-7.63,-4.2,;-7.63,-2.66,;-6.29,-1.89,;.39,1.95,;1.72,2.72,;1.72,4.26,;3.06,1.95,;3.06,.41,;1.72,-.36,;4.39,-.36,;4.39,2.72,;4.39,4.26,;5.72,1.95,;5.72,.41,;7.06,2.72,;7.53,1.26,;9.07,1.26,;9.55,2.72,;10.02,4.19,;11.56,4.19,;12.04,2.72,;10.79,1.82,;13.53,2.33,;14.62,3.41,;13.93,.84,;12.84,-.25,;8.3,3.63,;-11.54,-3.43,;-12.31,-4.76,;-13.85,-4.76,;-14.62,-3.43,;-13.85,-2.1,;-12.31,-2.1,;-11.54,-.76,;-10,-.76,;-12.31,.57,;-13.85,.57,)|
Structure:
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