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
DOXYCYCLINE

DOXYCYCLINENATURAL MOLECULE (link)


ATC A01AB22
ATC J01AA02

ANTIINFECTIVES
GUM DISEASE (THERAPEUTIC)
ANTIMALARIAL
ANTICOLLAGENASE
ANTIBIOTIC
ANTIBACTERIAL
TETRACYCLINES

ORAL INJECTION PERIODONTAL

Cmax 5.8 MICROMOLAR (200 MILLIGRAM ORAL)

Tmax 2 HOUR

VD 44.8 LITER (65 KILOGRAM)

PPB 90 PERCENT

Cl 1.8 LITER / HOUR (65 KILOGRAM)

HT 20 HOUR

SOLUBILITY SOLUBLE IN WATER

30S RIBOSOMAL PROTEIN
50S RIBOSOMAL PROTEIN

PDB 2XRL (TET-REPRESSOR CLASS D T103A WITH DOXYCYCLINE)

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

Download experimental 3D coordinates of DXT with added hydrogens

MATRIX METALLOPROTEINASE-1 INHIBITOR CHEMBL332 MATRIX METALLOPROTEINASE-1 P03956 INTERSTITIAL COLLAGENASE HOMO SAPIENS ENZYME PROTEASE METALLO MAM M10AEMA

ANSM (in French)

Inxight Drugs
Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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