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
MORPHINE

MORPHINENATURAL MOLECULE (link)


ATC N02AA01
ATC N02AG01
ATC A07DA52
ATC N02AA51

NERVOUS SYSTEM
ANALGESIC
NARCOTICS
OPIATE
OPIOID RECEPTOR AGONISTS

INJECTION ORAL INTRAMUSCULAR EPIDURAL INTRAVENOUS

Cmax 273 NANOMOLAR

F 40 PERCENT

VD 227 LITER (65 KILOGRAM)

PPB 27 PERCENT

Cl 97.5 LITER / HOUR (65 KILOGRAM)

HT 2 HOUR

SOLUBILITY SOLUBLE IN WATER

MU-TYPE OPIOID RECEPTOR

PDB 1Q0Y (ANTI-MORPHINE ANTIBODY 9B1 COMPLEXED WITH MORPHINE)

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

Download experimental 3D coordinates of MOI with added hydrogens

MU OPIOID RECEPTOR AGONIST CHEMBL233 MU OPIOID RECEPTOR P35372 MU-TYPE OPIOID RECEPTOR HOMO SAPIENS MEMBRANE RECEPTOR 7TM1 PEPTIDE SHORT PEPTIDE OPIOID RECEPTORANSM (in French)

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ChEMBL
BindingDB
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