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

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)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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