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
AVACOPAN

AVACOPAN

CARDIOVASCULAR
COMPLEMENT 5A RECEPTOR (C5AR) ANTAGONIST
TREATMENT OF PATIENTS WITH ANCA-ASSOCIATED VASCULITIS
BLOCKS C5A-INDUCED UPREGULATION OF CD11B ON NEUTROPHILS

ORAL

Cmax 600 NANOMOLAR

Tmax 2 HOUR

VD 345 LITER

PPB 99.9 PERCENT

Cl 16.3 LITER / HOUR

HT 97.6 HOUR

SOLUBILITY PRACTICALLY INSOLUBLE IN WATER

C5AR

PDB 6C1R (CRYSTAL STRUCTURE OF HUMAN C5A RECEPTOR IN COMPLEX WITH AN ORTHOSTERIC ANTAGONIST PMX53 AND AN ALLOSTERIC ANTAGONIST AVACOPAN)

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

Download experimental 3D coordinates of EFD with added hydrogens

More at DrugCentralANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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