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
FUROSEMIDE

FUROSEMIDE


ATC C03CA01
ATC C03CB01
ATC C03EB01

CARDIOVASCULAR
DIURETIC
CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR (CFTR) BLOCKER (PMID24117047)
NA+, K+, 2CL- CO-TRANSPORTER ISOFORM 1 (NKCC1) BLOCKER (PMID24117047)

ORAL INJECTION SUBCUTANEOUS

Tmax 1.5 HOUR

F 60 PERCENT

VD 7.8 LITER (65 KILOGRAM)

PPB 95 PERCENT

Cl 6.2 LITER / HOUR (65 KILOGRAM)

HT 2 HOUR

SOLUBILITY PRACTICALLY INSOLUBLE IN WATER

NKCC1
CFTR

PDB 3RF4 (ANCYLOSTOMA CEYLANICUM MIF IN COMPLEX WITH FUROSEMIDE)

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

Download experimental 3D coordinates of FUN with added hydrogens

Solute carrier family 12 member 1 UNIPROT Q13621 SLC12A1

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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