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
IBANDRONATE

IBANDRONATE


ATC M05BA06
ATC M05BB09

MUSCULO-SKELETAL SYSTEM
ANTIHYPOCALCEMIC AGENTS
ANTIRESORPTIVES
BISPHOSPHONATES
BONE DENSITY CONSERVATION AGENTS

ORAL INTRAVENOUS INJECTION

Tmax 1 HOUR

F 0.6 PERCENT

VD 90 LITER

PPB 86 PERCENT

Cl 5 LITER / HOUR

HT 97 HOUR

SOLUBILITY FREELY SOLUBLE IN WATER

FARNESYL PYROPHOSPHATE SYNTHASE

PDB 4UMJ (NATIVE STRUCTURE OF FARNESYL PYROPHOSPHATE SYNTHASE FROM PSEUDOMONAS AERUGINOSA PA01, WITH BOUND IBANDRONIC ACID MOLECULES.)

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

Download experimental 3D coordinates of BFQ with added hydrogens

ENZYME FPPS_HUMAN INHIBITOR P14324ANSM (in French)

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SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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