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
M TETRABENAZINE (is an active metabolite)

TETRABENAZINE


ATC N07XX06

NERVOUS SYSTEM
CNS
TREATMENT OF CHOREA ASSOCIATED WITH HUNTINGTON DISEASE
INHIBITOR
IS BELIEVED TO BE RELATED TO ITS EFFECT AS A REVERSIBLE DEPLETOR OF MONOAMINES (SUCH AS DOPAMINE, SEROTONIN, NOREPINEPHRINE, AND HISTAMINE) FROM NERVE TERMINALS
VESICULAR MONOAMINE TRANSPORTER TYPE 2 (VMAT2) (KI=100 NANOMOLAR)

-

Tmax 1 HOUR

PPB 64 PERCENT

HT 7 HOUR

VESICULAR MONOAMINE TRANSPORTER TYPE 2 (VMAT2)

Synaptic vesicular amine transporter UNIPROT Q05940 SLC18A2

more at DrugCentral

EMA

ANSM (in French)

Inxight Drugs
Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank

2 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
TETRABENAZINE (has an active metabolite)

TETRABENAZINE


ATC N07XX06

NERVOUS SYSTEM
CNS
TREATMENT OF CHOREA ASSOCIATED WITH HUNTINGTON DISEASE
INHIBITOR
IS BELIEVED TO BE RELATED TO ITS EFFECT AS A REVERSIBLE DEPLETOR OF MONOAMINES (SUCH AS DOPAMINE, SEROTONIN, NOREPINEPHRINE, AND HISTAMINE) FROM NERVE TERMINALS
VESICULAR MONOAMINE TRANSPORTER TYPE 2 (VMAT2) (KI=100 NANOMOLAR)

ORAL

F 75 PERCENT

PPB 84 PERCENT

SOLUBILITY SPARINGLY SOLUBLE IN WATER

VESICULAR MONOAMINE TRANSPORTER TYPE 2 (VMAT2)

PDB 8THR (STRUCTURE OF THE HUMAN VESICULAR MONOAMINE TRANSPORTER 2 (VMAT2) BOUND TO TETRABENAZINE IN AN OCCLUDED CONFORMATION)

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

Download experimental 3D coordinates of EBZ with added hydrogens

Synaptic vesicular amine transporter UNIPROT Q05940 SLC18A2

more at DrugCentral

EMA

ANSM (in French)

Inxight Drugs
Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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