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Target
Alpha-methylacyl-CoA racemase
Ligand
BDBM21735
Substrate
BDBM21727
Meas. Tech.
AMACR Inhibition Assay
pH
7±n/a
Temperature
310.15±n/a K
Ki
45000±n/a nM
Comments
Ki is calculated from reported kinetic data.
Citation
 Carnell, AJ; Hale, I; Denis, S; Wanders, RJ; Isaacs, WB; Wilson, BA; Ferdinandusse, 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:
BDBM21735
Synonyms:
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
Type:
n/a
Emp. Form.:
C30H52N7O17P3S
Mol. Mass.:
907.757
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
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: