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
CARVEDILOL

CARVEDILOL


ATC C07AG02
ATC C07FX06

CARDIOVASCULAR
ANTIHYPERTENSIVE
ANTIANGINAL
ADRENERGIC ALPHA ANTAGONISTS
ADRENERGIC BETA ANTAGONISTS
VASODILATOR AGENTS

ORAL

F 30 PERCENT

VD 115 LITER

PPB 98 PERCENT

Cl 36 LITER / HOUR

HT 8.5 HOUR

SOLUBILITY PRATICALLY INSOLUBLE IN WATER

BETA ADRENERGIC RECEPTOR
ALPHA-1A ADRENERGIC RECEPTOR

PDB 4AMJ (TURKEY BETA1 ADRENERGIC RECEPTOR WITH STABILISING MUTATIONS AND BOUND BIASED AGONIST CARVEDILOL)

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

Download experimental 3D coordinates of CVD with added hydrogens

ADRENERGIC RECEPTOR BETA ANTAGONIST CHEMBL2094118 ADRENERGIC RECEPTOR BETA P07550 BETA-2 ADRENERGIC RECEPTOR HOMO SAPIENS MEMBRANE RECEPTOR 7TM1 SMALLMOL MONOAMINE RECEPTOR ADRENERGIC RECEPTORANSM (in French)

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SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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