Cheminformatic Tools and Databases for Pharmacology

session 66771 - Total of 2 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
APREPITANT (is an active metabolite)

APREPITANT


ATC A04AD12

METABOLISM
ANTIEMETICS
P/NEUROKININ-1 (NK1) RECEPTOR ANTAGONIST
APREPITANT HAS LITTLE OR NO AFFINITY FOR SEROTONIN (5-HT3), DOPAMINE, AND CORTICOSTEROID RECEPTORS

ORAL INTRAVENOUS

Cmax 6.9 MICROMOLAR

VD 70 LITER

PPB 95 PERCENT

Cl 4.4 LITER / HOUR (EQN)

HT 11 HOUR

P/NEUROKININ-1 (NK1) RECEPTOR

PDB 6HLO (CRYSTAL STRUCTURE OF THE NEUROKININ 1 RECEPTOR IN COMPLEX WITH THE SMALL MOLECULE ANTAGONIST APREPITANT)

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

Download experimental 3D coordinates of GBQ with added hydrogens

NEUROKININ 1 RECEPTOR ANTAGONIST CHEMBL249 NEUROKININ 1 RECEPTOR P25103 SUBSTANCE-P RECEPTOR HOMO SAPIENS MEMBRANE RECEPTOR 7TM1 PEPTIDE SHORT PEPTIDE NEUROKININ RECEPTORANSM (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
FOSAPREPITANT (has an active metabolite)

FOSAPREPITANT


ATC A04AD12

METABOLISM
ANTIEMETIC
P/NEUROKININ-1 (NK1) RECEPTOR ANTAGONIST

INTRAVENOUS

SOLUBILITY FREELY SOLUBLE IN WATER

P/NEUROKININ-1 (NK1) RECEPTOR

NEUROKININ 1 RECEPTOR ANTAGONIST CHEMBL249 NEUROKININ 1 RECEPTOR P25103 SUBSTANCE-P RECEPTOR HOMO SAPIENS MEMBRANE RECEPTOR 7TM1 PEPTIDE SHORT PEPTIDE NEUROKININ RECEPTORANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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