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
ETRAVIRINE

ETRAVIRINE


ATC J05AG04

ANTIINFECTIVES
ANTIVIRAL
ANTI-HIV
NON-NUCLEOSIDE REVERSE TRANSCRIPTASE INHIBITORS
IMMUNODEFICIENCY VIRUS TYPE 1 (HIV-1) NON-NUCLEOSIDE REVERSE TRANSCRIPTASE INHIBITOR (NNRTI)

ORAL

Tmax 3.25 HOUR

PPB 99.9 PERCENT

HT 41 HOUR

SOLUBILITY PRACTICALLY INSOLUBLE IN WATER OVER A WIDE PH RANGE

REVERSE TRANSCRIPTASE

PDB 3MED (HIV-1 K103N REVERSE TRANSCRIPTASE IN COMPLEX WITH TMC125)

LIGAND CODE = 65B (link to the list of PDB complexes)

Download experimental 3D coordinates of 65B with added hydrogens

HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 REVERSE TRANSCRIPTASE INHIBITOR CHEMBL247 HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 REVERSE TRANSCRIPTASE Q72547 REVERSE TRANSCRIPTASE/RNASEH HUMAN IMMUNODEFICIENCY VIRUS 1 ENZYME HYDROLASEANSM (in French)

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SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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