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
ALENDRONATE

ALENDRONATE


ATC M05BA04
ATC M05BB06
ATC M05BB03
ATC M05BB05

METABOLISM
BONE RESORPTION INHIBITOR
BISPHOSPHONATE
ANTIHYPOCALCEMIC AGENTS
ANTIRESORPTIVES

ORAL

F 0.64 PERCENT

VD 28 LITER

PPB 78 PERCENT

Cl 12 LITER / HOUR

HT 87600 HOUR

SOLUBILITY SOLUBLE IN WATER

FARNESYL PYROPHOSPHATE SYNTHASE

PDB 5DZ2 (GEOSMIN SYNTHASE FROM STREPTOMYCES COELICOLOR N-TERMINAL DOMAIN COMPLEXED WITH THREE MG2+ IONS AND ALENDRONIC ACID)

LIGAND CODE = 212 (link to the list of PDB complexes)

Download experimental 3D coordinates of 212 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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