About: RMSD of 5YY6-ZINC000003830381 in green , 5YY6-ZINC000002032320 in purple and 5YY6-ZINC000049180836 in black, 5YY6-ZINC000040310216 in red. 5YY6 complex with Benquitrion in cyan.

5YY6

Based on the Virtual Screening of Multiple Pharmacophores, Docking and Molecular Dynamics Simulation Approaches toward the Discovery of Novel HPPD Inhibitors 1

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Details.

Scientist
Ying Fu 1, Tong Ye 1, Yong-Xuan Liu 1, Jian Wang 2, Fei Ye
Protein
4-Hydroxyphenylpyruvate dioxygenase
Ligand
ZINC000003830381 , ZINC000002032320 ,ZINC000049180836 ,ZINC000040310216 ,Benquitrion
Simulation Duration
InChIKey
N/A (ZINC000003830381 , ZINC000002032320 ,ZINC000049180836 ,ZINC000040310216 ) Benquitrion VIFAZRQTYOVSEU-UHFFFAOYSA-N
SMILES
N/A (ZINC000003830381 , ZINC000002032320 ,ZINC000049180836 ,ZINC000040310216 ) Benquitrion CC1=C(C(=CC=C1)C)N2C(=O)C3=C(C=CC(=C3)C(=O)C4C(=O)CCCC4=O)N(C2=O)C
Molecular Formula
N/A (ZINC000003830381 , ZINC000002032320 ,ZINC000049180836 ,ZINC000040310216 ) Benquitrion C24H22N2O5
Protein Details
4-Hydroxyphenylpyruvate dioxygenase (HPPD) is an Fe(II)-dependent, non-heme oxygenase that catalyzes the conversion of 4-hydroxyphenylpyruvate to homogentisate.
Ligand Details
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