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
RESERPINE DISCONTINUED

RESERPINENATURAL MOLECULE (link)


ATC C02AA02
ATC C02LA01
ATC C02LA51
ATC C02LA71
ATC C02AA52

CARDIOVASCULAR
ANTIHYPERTENSIVE AGENTS
ANTIPSYCHOTIC AGENTS
DEPLETES MONOAMINES FROM THE BRAIN AND OTHER TISSUES

ORAL INJECTION

Cmax 1.8 NANOMOLAR

Tmax 2.5 HOUR

F 50 PERCENT

PPB 95 PERCENT

HT 200 HOUR

SOLUBILITY INSOLUBLE IN WATER

PDB 8JTC (HUMAN VMAT2 COMPLEX WITH RESERPINE)

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

Download experimental 3D coordinates of YHR 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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