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
ZOLEDRONIC ACID

ZOLEDRONIC ACID


ATC M05BA08
ATC M05BB08

MUSCULO-SKELETAL SYSTEM
ANTIHYPOCALCEMIC AGENTS
ANTIRESORPTIVES
BISPHOSPHONATES
BONE DENSITY CONSERVATION AGENTS
INHIBITS OSTEOCLASTIC ACTIVITY AND INDUCES OSTEOCLAST APOPTOSIS

INTRAVENOUS IV INJECTION

VD 39 LITER (65 KILOGRAM)

PPB 40 PERCENT

Cl 8.5 LITER / HOUR (65 KILOGRAM)

HT 146 HOUR

SOLUBILITY SPARINGLY SOLUBLE IN WATER

PDB 4KQ5 (CRYSTAL STRUCTURE OF HUMAN FARNESYL PYROPHOSPHATE SYNTHASE MUTANT (Y204A) COMPLEXED WITH MG AND ZOLEDRONATE)

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

Download experimental 3D coordinates of ZOL with added hydrogens

FARNESYL DIPHOSPHATE SYNTHASE INHIBITOR CHEMBL1782 FARNESYL DIPHOSPHATE SYNTHASE P14324 FARNESYL PYROPHOSPHATE SYNTHASE HOMO SAPIENS ENZYME TRANSFERASEEMA

ANSM (in French)

Inxight Drugs
Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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