BDBM21735 2-methyloctanoyl CoA, 21::{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2-methyloctanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

SMILES CCCCCCC(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12

InChI Key InChIKey=FDTGSYFYRAJNLM-ZGIYEGFUSA-N

Data  1 KI

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 21735   

TargetAlpha-methylacyl-CoA racemase(Rattus norvegicus (rat))
University of Liverpool

LigandPNGBDBM21735(2-methyloctanoyl CoA, 21 | {[(2R,3S,4R,5R)-5-(6-am...)
Affinity DataKi:  4.50E+4nM ΔG°:  -6.16kcal/molepH: 7.0 T: 2°CAssay Description:AMACR activity was determined by monitoring the interconversion of the (25R/S)-isomer of THC-CoA. Reaction product was analyzed by resolution of (25S...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed