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
ACYCLOVIR (is an active metabolite) (has an active metabolite)

ACYCLOVIR


ATC D06BB03

ANTIINFECTIVES
ANTIVIRAL AGAINST HERPES SIMPLEX VIRUS TYPES 1 (HSV-1), TYPES 2 (HSV-2) AND VARICELLA-ZOSTER VIRUS (VZV)

INJECTION TOPICAL ORAL BUCCAL OPHTHALMIC

Cmax 107 MICROMOLAR

F 15 PERCENT

VD 46 LITER (65 KILOGRAM)

PPB 21 PERCENT

Cl 19.9 LITER / HOUR (65 KILOGRAM)

HT 2.5 HOUR

SOLUBILITY 100 MILLIGRAM / MILLILITER IN WATER

THYMIDINE KINASE

PDB 5I3C (CRYSTAL STRUCTURE OF E.COLI PURINE NUCLEOSIDE PHOSPHORYLASE WITH ACYCLOGUANOSINE)

LIGAND CODE = AC2 (link to the list of PDB complexes)

Download experimental 3D coordinates of AC2 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 TRANSFERASEANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank

2 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
VALACYCLOVIR (has an active metabolite)

VALACYCLOVIR


ATC J05AB11

ANTIINFECTIVES
ANTIVIRAL AGAINST HERPES SIMPLEX VIRUS TYPES 1 (HSV-1), TYPES 2 (HSV-2) AND VARICELLA-ZOSTER VIRUS (VZV)

ORAL

Cmax 17.4 MICROMOLAR

F 54 PERCENT

PPB 15.7 PERCENT

SOLUBILITY 174 MILLIGRAM / MILLILITER IN WATER

DNA POLYMERASE

PDB 4AQL (HUMAN GUANINE DEAMINASE IN COMPLEX WITH VALACYCLOVIR)

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

Download experimental 3D coordinates of TXC 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 TRANSFERASEANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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