Cheminformatic Tools and Databases for Pharmacology

session 93730 - 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
FOSNETUPITANT (has an active metabolite)

FOSNETUPITANT

NERVOUS SYSTEM
PRODRUG OF NETUPITANT
A SUBSTANCE P/NEUROKININ 1 (NK1) RECEPTOR ANTAGONIST
PREVENTION OF ACUTE AND DELAYED NAUSEA AND VOMITING ASSOCIATED WITH CANCER CHEMOTHERAPY

INTRAVENOUS

Cmax 9.3 MICROMOLAR

Tmax 0.5 HOUR

VD 124 LITER

PPB 92 PERCENT

Cl 90 LITER / HOUR

HT 0.96 HOUR

SOLUBILITY IS PH DEPENDENT 11.5 MILLIGRAM PER MILLILITER AT PH 10 AND 1.4 MILLIGRAM PER MILLILITER PH 2

GPCR NK1R_HUMAN ANTAGONIST P25103ANSM (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
NETUPITANT (is an active metabolite)

NETUPITANT

NERVOUS SYSTEM
A SUBSTANCE P/NEUROKININ 1 (NK1) RECEPTOR ANTAGONIST
PREVENTION OF ACUTE AND DELAYED NAUSE

ORAL

Cmax 750.8 NANOMOLAR

Tmax 5 HOUR

VD 1982 LITER

PPB 99.5 PERCENT

Cl 20.3 LITER / HOUR

HT 96 HOUR

SOLUBILITY VERY SLIGHTLY SOLUBLE IN WATER

SUBSTANCE P/NEUROKININ 1 (NK1) RECEPTOR

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

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

Download experimental 3D coordinates of GAW 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



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