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
CLAVULANATE

CLAVULANATE

ANTIINFECTIVES
ANTIBACTERIAL

ORAL INJECTION

Cmax 12 MICROMOLAR (125 MILLIGRAM)

VD 14.3 LITER (65 KILOGRAM)

PPB 25 PERCENT

Cl 12 LITER / HOUR (65 KILOGRAM)

HT 1.0 HOUR

BETA-LACTAMASE

PDB 2XFS (STRUCTURAL AND MECHANISTIC STUDIES ON A CEPHALOSPORIN ESTERASE FROM THE CLAVULANIC ACID BIOSYNTHESIS PATHWAY)

LIGAND CODE = J01 (link to the list of PDB complexes)

Download experimental 3D coordinates of J01 with added hydrogens

Beta-lactamase TEM UNIPROT P62593 bla, blaT-3, blaT-4, blaT-5, blaT-6

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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