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
DOCETAXEL

DOCETAXEL


ATC L01CD02

ANTINEOPLASTIC
STABILIZES MICROTUBULES

INJECTION INTRAVENOUS

VD 113 LITER

PPB 97 PERCENT

Cl 33.8 LITER / HOUR

HT 11 HOUR

SOLUBILITY PRACTICALLY INSOLUBLE IN WATER

TUBULIN

PDB 1TUB (TUBULIN ALPHA-BETA DIMER, ELECTRON DIFFRACTION)

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

Download experimental 3D coordinates of TXL with added hydrogens

TUBULIN INHIBITOR CHEMBL2095182 TUBULIN P04350 TUBULIN BETA-4A CHAIN HOMO SAPIENS STRUCTURALEMA

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