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
GABAPENTIN (is an active metabolite)

GABAPENTIN


ATC N03AX12

NERVOUS SYSTEM
ANALGESIC
MODERATE-TO-SEVERE PRIMARY RESTLESS LEGS SYNDROME (RLS) IN ADULTS
ANTIEPILEPTIC
POSTHERPETIC NEURALGIA (PHN)
GABA RECEPTOR AGONIST

ORAL

Cmax 16.26 MICROMOLAR (600 MILLIGRAM OF GABAPENTIN ENACARBIL)

F 75 PERCENT

VD 76 LITER

PPB 3 PERCENT

Cl 7.6 LITER / HOUR

HT 5.5 HOUR

SOLUBILITY FREELY SOLUBLE IN WATER

VOLTAGE-GATED CALCIUM CHANNEL (PMID26680202)

PDB 2COI (CRYSTAL STRUCTURE OF OXIDIZED HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE COMPLEXED WITH GABAPENTIN)

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

Download experimental 3D coordinates of GBN with added hydrogens

VOLTAGE-GATED CALCIUM CHANNEL MODULATOR CHEMBL2363032 VOLTAGE-GATED CALCIUM CHANNEL P54289 VOLTAGE-DEPENDENT CALCIUM CHANNEL SUBUNIT ALPHA-2/DELTA-1 HOMO SAPIENS AUXILIARY TRANSPORT PROTEIN CA ALPHA2DELTAANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank

2 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
GABAPENTIN ENACARBIL (has an active metabolite)

GABAPENTIN ENACARBIL


ATC N03AX12

NERVOUS SYSTEM
MODERATE-TO-SEVERE PRIMARY RESTLESS LEGS SYNDROME (RLS) IN ADULTS
ANTIEPILEPTIC
POSTHERPETIC NEURALGIA (PHN)
GABAB AGONIST

ORAL

SOLUBILITY 0.5 MILLIGRAM / MILLILITER

VOLTAGE-GATED CALCIUM CHANNEL (PMID26680202)

VOLTAGE-GATED CALCIUM CHANNEL MODULATOR CHEMBL2363032 VOLTAGE-GATED CALCIUM CHANNEL P54289 VOLTAGE-DEPENDENT CALCIUM CHANNEL SUBUNIT ALPHA-2/DELTA-1 HOMO SAPIENS AUXILIARY TRANSPORT PROTEIN CA ALPHA2DELTAANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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