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
PENTAMIDINE

PENTAMIDINE


ATC P01CX01

ANTIPARASITIC
ANTIPROTOZOAL AGENTS
TRYPANOCIDAL AGENTS
INTERFERES WITH MICROBIAL NUCLEAR 5 METABOLISM BY INHIBITION OF DNA, RNA, PHOSPHOLIPID AND PROTEIN SYNTHESIS
ACTIVE AGAINST PNEUMOCYSTIS JIROVECI (PJP)
GROUP I INTRON SPLICE INHIBITOR
ANTIMALARIALS

INJECTION INHALATION

Cmax 1.8 MICROMOLAR (IV 4 MILLIGRAM / KILOGRAM)

VD 3445 LITER (65 KILOGRAM)

Cl 248 LITER / HOUR

HT 25 HOUR

SOLUBILITY SOLUBLE IN WATER

DNA-BINDING
PROTEIN S100-B
TRANSCRIPTIONAL REGULATOR QACR

PDB 1RKW (CRYSTAL STRUCTURE OF THE MULTIDRUG BINDING TRANSCRIPTIONAL REPRESSOR QACR BOUND TO PENTAMADINE)

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

Download experimental 3D coordinates of PNT with added hydrogens

DNA INHIBITOR CHEMBL2366046 DNA PNEUMOCYSTIS JIROVECIIANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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