Cheminformatic Tools and Databases for Pharmacology

session 90112 - Total of 3 hits - Display   hits per page:

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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 N02BF01

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-dependent calcium channel subunit alpha-2,delta-1 UNIPROT P54289 CACNA2D1 -- Voltage-dependent calcium channel subunit alpha-2,delta-2 UNIPROT Q9NY47 CACNA2D2

more at DrugCentral

EMA

ANSM (in French)

Inxight Drugs
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 N02BF01

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-dependent calcium channel subunit alpha-2,delta-1 UNIPROT P54289 CACNA2D1 -- Voltage-dependent calcium channel subunit alpha-2,delta-2 UNIPROT Q9NY47 CACNA2D2

more at DrugCentral

EMA

ANSM (in French)

Inxight Drugs
Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank

3 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 N02BF01

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

ORAL

SOLUBILITY 0.5 MILLIGRAM / MILLILITER IN WATER

VOLTAGE-GATED CALCIUM CHANNEL (PMID26680202)

Voltage-dependent calcium channel subunit alpha-2,delta-1 UNIPROT P54289 CACNA2D1 -- Voltage-dependent calcium channel subunit alpha-2,delta-2 UNIPROT Q9NY47 CACNA2D2

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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