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
DOXORUBICIN

DOXORUBICIN


ATC L01DB01

ANTINEOPLASTIC
ANTIBIOTICS
CYTOTOXIC
ANTHRACYCLINES
INTERCALANT
OVARIAN CANCER
AIDS-RELATED KAPOSI’S SARCOMA
MULTIPLE MYELOMA
ANTIMITOTIC
DOXORUBICINOL THE MAJOR METABOLITE OF DOXORUBICIN WAS DETECTED AT VERY LOW LEVELS

INJECTION

Cmax 11.4 MICROMOLAR (PMID18621671)

VD 1430 LITER (65 KILOGRAM)

PPB 72 PERCENT

Cl 58.5 LITER / HOUR (65 KILOGRAM)

HT 32 HOUR

TOPOISOMERASE II
DNA

PDB 1DA9 (ANTHRACYCLINE-DNA INTERACTIONS AT UNFAVOURABLE BASE BASE-PAIR TRIPLET-BINDING SITES: STRUCTURES OF D(CGGCCG)/DAUNOMYCIN AND D(TGGCCA)/ADRIAMYCIN COMPL)

LIGAND CODE = DM2 (link to the list of PDB complexes)

Download experimental 3D coordinates of DM2 with added hydrogens

DNA TOPOISOMERASE II ALPHA INHIBITOR CHEMBL1806 DNA TOPOISOMERASE II ALPHA P11388 DNA TOPOISOMERASE 2-ALPHA HOMO SAPIENS ENZYME ISOMERASEEMA

ANSM (in French)

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SIDER side effects

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ChEMBL
BindingDB
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