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
GATIFLOXACIN

GATIFLOXACIN


ATC J01MA16
ATC S01AE06

ANTIINFECTIVES
DNA GYRASE INHIBITOR
ANTIBIOTIC
ANTIBACTERIAL

OPHTHALMIC

Cmax 11.2 MICROMOLAR

Tmax 1.5 HOUR

F 96 PERCENT

VD 104 LITER (65 KILOGRAM)

PPB 20 PERCENT

Cl 11.9 LITER / HOUR

HT 7.1 HOUR

SOLUBILITY MAXIMUM AQUEOUS SOLUBILITY (40-60 MILLIGRAM / MILLILITER) OCCURS AT A PH RANGE OF 2 TO 5

DNA GYRASE
TOPOISOMERASE 4

PDB 5BTF (CRYSTAL STRUCTURE OF A TOPOISOMERASE II COMPLEX)

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

Download experimental 3D coordinates of GFN with added hydrogens

DNA topoisomerase 4 UNIPROT P72525 parC -- DNA gyrase UNIPROT P0A4L9 gyrB

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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