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
RALTEGRAVIR

RALTEGRAVIR


ATC J05AX08
ATC J05AR16

ANTIINFECTIVES
ANTIVIRALS
HUMAN IMMUNODEFICIENCY VIRUS INTEGRASE STRAND TRANSFER INHIBITOR (HIV-1 INSTI)

ORAL

Tmax 3 HOUR

F 60 PERCENT

PPB 83 PERCENT

HT 9 HOUR

SOLUBILITY SOLUBLE IN WATER

INTEGRASE

PDB 4MDB (STRUCTURE OF MOS1 TRANSPOSASE CATALYTIC DOMAIN AND RALTEGRAVIR WITH MG)

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

Download experimental 3D coordinates of RLT with added hydrogens

GAG-POL POLYPROTEIN P03367 GAG-POL POLYPROTEIN HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 GROUP M SUBTYPE B (ISOLATE BRU/LAI) UNCLASSIFIEDANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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