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
ERGOTAMINE

ERGOTAMINENATURAL MOLECULE (link)


ATC N02CA02
ATC N02CA52
ATC N02CA72

NERVOUS SYSTEM
ADRENERGIC ALPHA AGONISTS
ANALGESICS
SYMPATHOLYTICS
VASOCONSTRICTOR AGENTS
TO ABORT OR PREVENT VASCULAR HEADACHE

ORAL RECTAL INHALATION SUBLINGUAL

Cmax 3.3 MICROMOLAR (0.5 MILLIGRAM IM ,PMID6627380)

Tmax 0.5 HOUR

F 62 PERCENT

VD 120 LITER (65 KILOGRAM)

PPB 98 PERCENT

Cl 44 LITER / HOUR (65 KILOGRAM)

HT 2.25 HOUR

ALPHA ADRENERGIC RECEPTOR

PDB 5TUD (STRUCTURAL INSIGHTS INTO THE EXTRACELLULAR RECOGNITION OF THE HUMAN SEROTONIN 2B RECEPTOR BY AN ANTIBODY)

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

Download experimental 3D coordinates of ERM with added hydrogens

ADRENERGIC RECEPTOR ALPHA AGONIST CHEMBL2095203 ADRENERGIC RECEPTOR ALPHA P08913 ALPHA-2A ADRENERGIC RECEPTOR HOMO SAPIENS MEMBRANE RECEPTOR 7TM1 SMALLMOL MONOAMINE RECEPTOR ADRENERGIC RECEPTORANSM (in French)

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BindingDB
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