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
BEDAQUILINE

BEDAQUILINE


ATC J04AK05

ANTIINFECTIVES
DIARYLQUINOLINE ANTIMYCOBACTERIAL COMPOUND
PULMONARY MULTI-DRUG RESISTANT TUBERCULOSIS (MDR-TB)

ORAL

VD 164 LITER

PPB 99.9 PERCENT

Cl 0.03 LITER / HOUR (EQN)

HT 3960 HOUR

SOLUBILITY PRACTICALLY INSOLUBLE IN AQUEOUS MEDIA

ATP (ADENOSINE 5PRIME-TRIPHOSPHATE) SYNTHASE

PDB 4V1F (CRYSTAL STRUCTURE OF A MYCOBACTERIAL ATP SYNTHASE ROTOR RING IN COMPLEX WITH BEDAQUILINE)

LIGAND CODE = BQ1 (link to the list of PDB complexes)

Download experimental 3D coordinates of BQ1 with added hydrogens

ATP synthase UNIPROT P9WPS1 atpE

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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