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
PODOFILOX

PODOFILOXNATURAL MOLECULE (link)


ATC D06BB04

DERMATOLOGICALS
ANTIMITOTIC AGENT
TREATMENT OF PERIANAL OR MUCOUS MEMBRANE WARTS

TOPICAL

Cmax 41 NANOMOLAR

HT 2.7 HOUR

SOLUBILITY SPARINGLY SOLUBLE IN WATER

PDB 1SA1 (TUBULIN-PODOPHYLLOTOXIN: STATHMIN-LIKE DOMAIN COMPLEX)

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

Download experimental 3D coordinates of POD 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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