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
VENETOCLAX

VENETOCLAX


ATC L01XX52

ANTINEOPLASTIC
BCL-2 (B-CELL LYMPHOMA 2) INHIBITOR
TREATMENT OF CHRONIC LYMPHOCYTIC LEUKEMIA (CLL) WITH 17P DELETION

ORAL

Cmax 2.42 MICROMOLAR

Tmax 6.5 HOUR

VD 288 LITER

PPB 99.9 PERCENT

HT 26 HOUR

SOLUBILITY LOW SOLUBILITY IN WATER

BCL-2

PDB 6O0K (CRYSTAL STRUCTURE OF BCL-2 WITH VENETOCLAX)

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

Download experimental 3D coordinates of LBM with added hydrogens

BCL2_HUMAN INHIBITOR P10415ANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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