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 INHIBITOR CHEMBL2364166 ATP SYNTHASE P9WPS1 ATP SYNTHASE SUBUNIT C MYCOBACTERIUM TUBERCULOSIS ENZYME HYDROLASEANSM (in French)

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