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
ZANUBRUTINIB

ZANUBRUTINIB


ATC L01EL03

ANTINEOPLASTIC
BRUTON’S TYROSINE KINASE (BTK) COVALENT INHIBITOR
TREATMENT OF MANTLE CELL LYMPHOMA (MCL)

ORAL

Cmax 1.15 MICROMOLAR

Tmax 2 HOUR

VD 881 LITER

PPB 94 PERCENT

Cl 182 LITER / HOUR

HT 3 HOUR

SOLUBILITY VERY SLIGHTLY SOLUBLE TO PRACTICALLY INSOLUBLE IN WATER

BRUTON’S TYROSINE KINASE (BTK)

PDB 6J6M (CO-CRYSTAL STRUCTURE OF BTK KINASE DOMAIN WITH ZANUBRUTINIB)

LIGAND CODE = BA0 (link to the list of PDB complexes)

Download experimental 3D coordinates of BA0 with added hydrogens

Tyrosine-protein kinase BTK INHIBITOR Q06187 (BTK_HUMAN)ANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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