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
PHYTONADIONE

PHYTONADIONE
VITAMIN K
NATURAL MOLECULE (link)


ATC B02BA01

VITAMIN
PROTHROMBOGENIC
ANTIFIBRINOLYTIC AGENTS

ORAL INJECTION INTRAVENOUS

SOLUBILITY INSOLUBLE IN WATER

PDB 4XK8 (CRYSTAL STRUCTURE OF PLANT PHOTOSYSTEM I-LHCI SUPER-COMPLEX AT 2.8 ANGSTROM RESOLUTION)

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

Download experimental 3D coordinates of PQN with added hydrogens

Alpha-synuclein UNIPROT P37840

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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