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
NEVIRAPINE

NEVIRAPINE


ATC J05AG01
ATC J05AR07
ATC J05AR05

ANTIINFECTIVES
ANTI-HIV AGENTS
NONNUCLEOSIDE REVERSE TRANSCRIPTASE INHIBITORS

ORAL

Cmax 16.9 MICROMOLAR

F 93 PERCENT

VD 78.6 LITER (65 KILOGRAM)

PPB 60 PERCENT

Cl 1.17 LITER / HOUR (65 KILOGRAM)

HT 45 HOUR

HIV REVERSE TRANSCRIPTASE (GAG-POL POLYPROTEIN)

PDB 1JLF (CRYSTAL STRUCTURE OF Y188C MUTANT HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH NEVIRAPINE)

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

Download experimental 3D coordinates of NVP with added hydrogens

Reverse transcriptase,RNaseH UNIPROT Q72547 pol

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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