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
FOSCARNET

FOSCARNETNATURAL MOLECULE (link)


ATC J05AD01

ANTIINFECTIVES
ANTIVIRAL
CHELATE DIVALENT METAL IONS
INHIBITS REPLICATION OF HERPES VIRUSES CMV, HSV-1 AND HSV-2

INJECTION

Cmax 623 MICROMOLAR

VD 33.8 LITER (65 KILOGRAM)

PPB 16 PERCENT

Cl 7.1 LITER / HOUR

HT 3.3 HOUR

DNA POLYMERASE

PDB 1NKI (CRYSTAL STRUCTURE OF THE FOSFOMYCIN RESISTANCE PROTEIN A (FOSA) CONTAINING BOUND PHOSPHONOFORMATE)

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

Download experimental 3D coordinates of PPF with added hydrogens

HUMAN HERPESVIRUS 1 DNA POLYMERASE INHIBITOR CHEMBL1872 HUMAN HERPESVIRUS 1 DNA POLYMERASE P04293 DNA POLYMERASE CATALYTIC SUBUNIT HERPES SIMPLEX VIRUS (TYPE 1 / STRAIN 17) ENZYME TRANSFERASEEMA

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