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
MESNA (has an active metabolite)

MESNANATURAL MOLECULE (link)


ATC R05CB05
ATC V03AF01

VARIOUS
DETOXIFYING AGENT
DETOXIFYING AGENT TO INHIBIT THE HEMORRHAGIC CYSTITIS INDUCED BY IFOSFAMIDE
MESNA REACTS CHEMICALLY WITH THE UROTOXIC IFOSFAMIDE METABOLITES ACROLEIN AND 4-HYDROXY-IFOSFAMIDE

INJECTION INTRAVENOUS ORAL

Tmax 2.25 HOUR

F 58 PERCENT

VD 42.3 LITER (65 KILOGRAM)

Cl 79.9 LITER / HOUR (65 KILOGRAM)

HT 0.36 HOUR

METABOLITES ACROLEIN AND 4-HYDROXY-IFOSFAMIDE

PDB 4RQX (CRYSTAL STRUCTURE OF HUMAN PEROXIREDOXIN 4(THIOREDOXIN PEROXIDASE) WITH MESNA)

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

Download experimental 3D coordinates of COM with added hydrogens

Unknown

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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