Target
Alpha-methylacyl-CoA racemase
Ligand
BDBM21729
Substrate
BDBM21727
Meas. Tech.
AMACR Inhibition Assay
pH
7±n/a
Temperature
310.15±n/a K
Ki
1300±n/a nM
Citation
 Carnell, AJHale, IDenis, SWanders, RJIsaacs, WBWilson, BAFerdinandusse, S Design, synthesis, and in vitro testing of alpha-methylacyl-CoA racemase inhibitors. J Med Chem 50:2700-7 (2007) [PubMed]  Article 
Target
Name:
Alpha-methylacyl-CoA racemase
Synonyms:
2-arylpropionyl-CoA epimerase | 2-methylacyl-CoA racemase | AMACR_RAT | Amacr
Type:
Enzyme
Mol. Mass.:
41829.63
Organism:
Rattus norvegicus (rat)
Description:
The homogenized rat liver was used as AMACR source.
Residue:
382
Sequence:
MALRGVRVLELAGLAPGPFCGMILADFGAEVVLVDRLGSVNHPSHLARGKRSLALDLKRSPGAAVLRRMCARADVLLEPFRCGVMEKLQLGPETLRQDNPKLIYARLSGFGQSGIFSKVAGHDINYVALSGVLSKIGRSGENPYPPLNLLADFGGGGLMCTLGILLALFERTRSGLGQVIDANMVEGTAYLSTFLWKTQAMGLWAQPRGQNLLDGGAPFYTTYKTADGEFMAVGAIEPQFYTLLLKGLGLESEELPSQMSIEDWPEMKKKFADVFARKTKAEWCQIFDGTDACVTPVLTLEEALHHQHNRERGSFITDEEQHACPRPAPQLSRTPAVPSAKRDPSVGEHTVEVLKDYGFSQEEIHQLHSDRIIESNKLKANL
  
Inhibitor
Name:
BDBM21729
Synonyms:
((2R,3S)-3-Fluoro-2-methylhexadecanoyl-CoA, 5
Type:
n/a
Emp. Form.:
C38H67FN7O17P3S
Mol. Mass.:
1037.96
SMILES:
CCCCCCCCCCCCC[C@H](F)[C@@H](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
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
BDBM21727
Synonyms:
(25S)-THC-CoA | 3,7,12-trihydroxycholestan-26-oyl-CoA | 3alpha,7alpha,12alpha-trihydroxy-5 beta-cholestan-26-oyl-coenzyme A | THCA-CoA
Type:
n/a
Emp. Form.:
C48H80N7O20P3S
Mol. Mass.:
1200.17
SMILES:
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@@H](C)CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](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
Structure:
Search PDB for entries with ligand similarity: