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
IBRUTINIB

IBRUTINIB


ATC L01XE27

ANTINEOPLASTIC
COVALENT KINASE INHIBITOR
TREATMENT OF PATIENTS WITH MANTLE CELL LYMPHOMA, CHRONIC LYMPHOCYTIC LEUKEMIA

ORAL

VD 10000 LITER

PPB 97.3 PERCENT

Cl 1000 LITER / HOUR

HT 5 HOUR

SOLUBILITY PRACTICALLY INSOLUBLE IN WATER

BRUTON TYROSINE KINASE (BTK)

PDB 4IFG (CRYSTAL STRUCTURE OF TGCDPK1 WITH INHIBITOR BOUND)

LIGAND CODE = 1E8 (link to the list of PDB complexes)

Download experimental 3D coordinates of 1E8 with added hydrogens

TYROSINE-PROTEIN KINASE BTK INHIBITOR CHEMBL5251 TYROSINE-PROTEIN KINASE BTK Q06187 TYROSINE-PROTEIN KINASE BTK HOMO SAPIENS ENZYME KINASE PROTEIN KINASE TK TECANSM (in French)

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SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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