Cheminformatic Tools and Databases for Pharmacology

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1 INNClassRoute (list)PK parameters= Cmax; Tmax; F: bioavailability; t1/2: half-life; VD: volume of distribution; Cl: clearance; PPB: plasma protein binding;(EQN means that value was calculated using VD=(Cl*t1/2)/0.693)Primary Target and PDB code of Protein-Drug complexTargets from DrugCentral Links
ENTACAPONE

ENTACAPONE


ATC N04BX02

NERVOUS SYSTEM
ANTIPARKINSONIAN
ANTIDYSKINETICS
TREATMENT OF PARKINSON’S DISEASE

ORAL

Cmax 3.93 MICROMOLAR

Tmax 1 HOUR

F 35 PERCENT

VD 20 LITER

PPB 98 PERCENT

Cl 51 LITER / HOUR

HT 0.9 HOUR

SOLUBILITY SLIGHTLY SOLUBLE IN WATER

CATECHOL O-METHYLTRANSFERASE (COMT)

PDB 6AK4 (CRYSTAL STRUCTURE OF HUMAN FTO IN COMPLEX WITH SMALL-MOLECULE INHIBITORS)

LIGAND CODE = PD9 (link to the list of PDB complexes)

Download experimental 3D coordinates of PD9 with added hydrogens

CATECHOL O-METHYLTRANSFERASE INHIBITOR CHEMBL2023 CATECHOL O-METHYLTRANSFERASE P21964 CATECHOL O-METHYLTRANSFERASE HOMO SAPIENS ENZYME TRANSFERASEEMA

ANSM (in French)

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SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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