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
PENTAZOCINE

PENTAZOCINE


ATC N02AD01

NERVOUS SYSTEM
ANALGESICS, OPIOID WITH AGONIST/ANTAGONIST ACTION
NARCOTIC ANTAGONISTS
(+)-PENTAZOCINE IS A SELECTIVE SIGMA-1 RECEPTOR (SIG-1R) AGONIST (PMID25065832)

INJECTION ORAL

Tmax 1.7 HOUR

VD 221 LITER (65 KILOGRAM)

PPB 61 PERCENT

Cl 89.7 LITER / HOUR (65 KILOGRAM)

HT 3.6 HOUR

SOLUBILITY SOLUBLE IN ACIDIC AQUEOUS SOLUTION

SIGMA OPIOID RECEPTOR

PDB 6DK1 (HUMAN SIGMA-1 RECEPTOR BOUND TO (+)-PENTAZOCINE)

LIGAND CODE = GM4 (link to the list of PDB complexes)

Download experimental 3D coordinates of GM4 with added hydrogens

SIGMA OPIOID RECEPTOR MODULATOR CHEMBL287 SIGMA OPIOID RECEPTOR Q99720 SIGMA NON-OPIOID INTRACELLULAR RECEPTOR 1 HOMO SAPIENS MEMBRANE RECEPTORANSM (in French)

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