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
PACLITAXEL

PACLITAXELNATURAL MOLECULE (link)


ATC L01CD01
ATC L01CD03

ANTINEOPLASTIC
TUBULIN MODULATORS
STABILIZES MICROTUBULES BY PREVENTING DEPOLYMERIZATION

INJECTION INTRAVENOUS

Cmax 4.3 MICROMOLAR

VD 736 LITER

PPB 93 PERCENT

Cl 19.6 LITER / HOUR

HT 20.2 HOUR

SOLUBILITY INSOLUBLE IN WATER

TUBULIN

PDB 4AQW (MODEL OF HUMAN KINESIN-5 MOTOR DOMAIN (1II6, 3HQD) AND MAMMALIAN TUBULIN HETERODIMER (1JFF) DOCKED INTO THE 9.5-ANGSTROM CRYO-EM MAP OF MICROTUBULE-BOUND KINESIN-5 MOTOR DOMAIN IN THE RIGOR STATE.)

LIGAND CODE = TA1 (link to the list of PDB complexes)

Download experimental 3D coordinates of TA1 with added hydrogens

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

ANSM (in French)

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