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 the equation t1/2 = VD / Cl * 0.693 was usedPrimary Target and PDB code of Protein-Drug complexTargets from DrugCentral Links
ACOLTREMON

ACOLTREMON

SENSORY
TRPM8 THERMORECEPTOR AGONIST
TREATMENT OF THE SIGNS AND SYMPTOMS OF DRY EYE DISEASE

OPHTHALMIC

Cmax 0.73 NANOMOLAR

SOLUBILITY INSOLUBLE IN WATER

TRANSIENT RECEPTOR POTENTIAL MELASTATIN 8 (TRPM8)

PDB 6NR2 (CRYO-EM STRUCTURE OF THE TRPM8 ION CHANNEL IN COMPLEX WITH THE MENTHOL ANALOG WS-12 AND PI(4,5)P2)

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

Download experimental 3D coordinates of KXS with added hydrogens

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more at DrugCentral

EMA

ANSM (in French)

Inxight Drugs
Dailymed
Drugs.com

VigiAccess
SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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