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
TOPOTECAN

TOPOTECAN


ATC L01CE01

ANTINEOPLASTIC
TOPOISOMERASE INHIBITOR
TREATMENT OF METASTATIC CARCINOMA OF THE OVARY, SMALL CELL LUNG CANCER
DERIVATIVE OF CAMPTOTHECIN

INJECTION ORAL INTRAVENOUS

Tmax 1.5 HOUR

F 40 PERCENT

VD 117 LITER (65 KILOGRAM)

PPB 35 PERCENT

Cl 50.7 LITER / HOUR

HT 2.5 HOUR

SOLUBILITY SOLUBLE IN WATER

TOPOISOMERASE I

PDB 1RRJ (STRUCTURAL MECHANISMS OF CAMPTOTHECIN RESISTANCE BY MUTATIONS IN HUMAN TOPOISOMERASE I)

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

Download experimental 3D coordinates of TTC with added hydrogens

DNA topoisomerase I, mitochondrial UNIPROT Q969P6 TOP1MT

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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