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
EPIRUBICIN

EPIRUBICIN


ATC L01DB03

ANTINEOPLASTIC
ANTHRACYCLINES
BREAST CANCER
CYTOTOXIC
DNA HELICASE INHIBITOR
INTERCALATION TRIGGERS DNA CLEAVAGE BY TOPOISOMERASE II

INJECTION INTRAVENOUS

Cmax 17 MICROMOLAR

VD 1365 LITER

PPB 77 PERCENT

Cl 69 LITER / HOUR

HT 31 HOUR

DNA
DNA HELICASE

PDB 2DR6 (CRYSTAL STRUCTURE OF A MULTIDRUG TRANSPORTER REVEAL A FUNCTIONALLY ROTATING MECHANISM)

LIGAND CODE = DM2_2DR6 (link to the list of PDB complexes)

Download experimental 3D coordinates of DM2_2DR6 with added hydrogens

DNA TOPOISOMERASE 2-ALPHA P11388 DNA TOPOISOMERASE 2-ALPHA HOMO SAPIENS ENZYME ISOMERASEANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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