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
FOSFOMYCIN

FOSFOMYCINNATURAL MOLECULE (link)


NATURAL MOLECULE (link)


ATC J01XX01

ANTIINFECTIVES
ANTIBIOTIC
ANTIBACTERIAL
INHIBITOR
TREATMENT OF UNCOMPLICATED URINARY TRACT INFECTIONS

ORAL

Cmax 189 MICROMOLAR

F 37 PERCENT

VD 136.1 LITER

PPB 0 PERCENT

Cl 16.9 LITER / HOUR

HT 5.7 HOUR

SOLUBILITY SOLUBLE IN WATER

ENOLPYRUVYL TRANSFERASE

PDB 4IR0 (CRYSTAL STRUCTURE OF METALLOTHIOL TRANSFERASE FOSB 2 FROM BACILLUS ANTHRACIS STR. AMES)

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

Download experimental 3D coordinates of FCN with added hydrogens

UDP-N-ACETYLGLUCOSAMINE 1-CARBOXYVINYLTRANSFERASE INHIBITOR CHEMBL1984 UDP-N-ACETYLGLUCOSAMINE 1-CARBOXYVINYLTRANSFERASE P0A749 UDP-N-ACETYLGLUCOSAMINE 1-CARBOXYVINYLTRANSFERASE ESCHERICHIA COLI K-12 ENZYME TRANSFERASEEMA

ANSM (in French)

Inxight Drugs
Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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