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
BICTEGRAVIR

BICTEGRAVIR


ATC J05AR20

ANTIINFECTIVES
HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 (HIV-1) INTEGRASE STRAND TRANSFER INHIBITOR (INSTI)
TREATMENT OF HIV-1 INFECTION

ORAL

Cmax 13.6 MICROMOLAR

Tmax 3 HOUR

PPB 99 PERCENT

HT 17.3 HOUR

SOLUBILITY 0.1 MILLIGRAM PER MILLILITER IN WATER

INTEGRASE STRAND TRANSFER

PDB 6PUW (STRUCTURE OF HIV CLEAVED SYNAPTIC COMPLEX (CSC) INTASOME BOUND WITH MAGNESIUM AND BICTEGRAVIR (BIC))

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

Download experimental 3D coordinates of KLQ with added hydrogens

Integrase Q7ZJM1ANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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