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
BENZYL ALCOHOL DISCONTINUED

BENZYL ALCOHOLNATURAL MOLECULE (link)


ATC P03AX06

ANTIPARASITIC
PEDICULOCIDE
BACTERIOSTATIC PRESERVATIVE
HEAD LICE

TOPICAL

Cmax 22.9 MICROMOLAR (AFTER 1 HOUR)

PDB 5EB5 (THE CRYSTAL STRUCTURE OF ALMOND HNL, PAHNL5 V317A, IN COMPLEX WITH BENZYL ALCOHOL)

LIGAND CODE = 010 (link to the list of PDB complexes)

Download experimental 3D coordinates of 010 with added hydrogens

Unknown - more at DrugCentralANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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