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
CAPSAICIN

CAPSAICIN


ATC M02AB01
ATC N01BX04

MUSCULO-SKELETAL SYSTEM
JOINT AND MUSCULAR PAIN
TRPV1 CHANNEL AGONIST
NEUROPATHIC PAIN ASSOCIATED WITH POSTHERPETIC NEURALGIA (PHN)
SYNTHETIC EQUIVALENT OF THE NATURALLY OCCURRING COMPOUND FOUND IN CHILI PEPPERS

TOPICAL

Cmax 15 NANOMOLAR

HT 1.6 HOUR

SOLUBILITY VERY SLIGHTLY SOLUBLE IN WATER

TRPV1 CATION CHANNEL

PDB 2N27 (COMPETITIVE INHIBITION OF TRPV1 CALMODULIN INTERACTION BY VANILLOIDS)

LIGAND CODE = 4DY (link to the list of PDB complexes)

Download experimental 3D coordinates of 4DY with added hydrogens

Transient receptor potential cation channel subfamily V member 1 UNIPROT Q8NER1 TRPV1

more at DrugCentral

EMA

ANSM (in French)

Inxight Drugs
Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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