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
METRONIDAZOLE

METRONIDAZOLE


ATC A01AB17
ATC D06BX01
ATC G01AF01
ATC J01XD01
ATC P01AB01
ATC P01AB51
ATC A02BD08
ATC J01RA03
ATC J01RA10
ATC A02BD03
ATC A02BD02
ATC A02BD01
ATC A02BD11
ATC J01RA04
ATC A02BD13
ATC A02BD15

ANTIINFECTIVES
ANTIPROTOZOAL
TREATMENT OF ROSACEA
FREE RADICALS ARE FORMED WHICH REACT WITH CELLULAR COMPONENTS RESULTING IN DEATH OF THE MICROORGANISM.

ORAL INJECTION TOPICAL VAGINAL

Cmax 233.9 MICROMOLAR

Tmax 1.5 HOUR

VD 26 LITER (65 KILOGRAM)

PPB 20 PERCENT

Cl 3.3 LITER / HOUR (65 KILOGRAM)

HT 8 HOUR

SOLUBILITY IN WATER OF 10 MILLIGRAM / MILLILITER AT 20 DEGREE CELCIUS

PDB 1W3R (NIMA FROM D. RADIODURANS WITH METRONIDAZOLE AND PYRUVATE)

LIGAND CODE = 2MN (link to the list of PDB complexes)

Download experimental 3D coordinates of 2MN with added hydrogens

DNA INHIBITOR CHEMBL2364041 DNA BACTERIAANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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