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
GANCICLOVIR (is an active metabolite) (has an active metabolite)

GANCICLOVIR


ATC J05AB06
ATC S01AD09

ANTIINFECTIVES
ANTIVIRAL
CYTOMEGALOVIRUS (CMV)
HERPES SIMPLEX VIRUS (HSV)
ACYCLIC NUCLEOSIDE ANALOGUE OF 2'-DEOXYGUANOSINE

INJECTION ORAL IMPLANTATION OPHTHALMIC INTRAVENOUS

Cmax 26.7 MICROMOLAR

Tmax 2 HOUR

VD 45.7 LITER (65 KILOGRAM)

PPB 1 PERCENT

Cl 11.9 LITER / HOUR

HT 3.81 HOUR

SOLUBILITY APPROXIMATELY 6 MILLIGRAM / MILLILITER AT 37 DEGREE CELSIUS

THYMIDINE KINASE

PDB 1KI2 (THYMIDINE KINASE FROM HERPES SIMPLEX VIRUS TYPE I)

LIGAND CODE = GA2 (link to the list of PDB complexes)

Download experimental 3D coordinates of GA2 with added hydrogens

DNA polymerase catalytic subunit UNIPROT P04293

more at DrugCentral

EMA

ANSM (in French)

Inxight Drugs
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
VALGANCICLOVIR (has an active metabolite)

VALGANCICLOVIR


ATC J05AB14

ANTIINFECTIVE
ANTIVIRAL
CYTOMEGALOVIRUS (CMV) NUCLEOSIDE ANALOGUE DNA POLYMERASE INHIBITOR
HERPES SIMPLEX VIRUS (HSV)

ORAL

F 60 PERCENT

SOLUBILITY SOLUBILITY OF 70 MILLIGRAM / MILLILITER IN WATER AT 25 DEGREE CELSIUS AT A PH 7.0

PDB 6GS4 (CRYSTAL STRUCTURE OF PEPTIDE TRANSPORTER DTPA-NANOBODY IN COMPLEX WITH VALGANCICLOVIR)

LIGAND CODE = F9E (link to the list of PDB complexes)

Download experimental 3D coordinates of F9E with added hydrogens

DNA polymerase catalytic subunit UNIPROT P04293

more at DrugCentral

EMA

ANSM (in French)

Inxight Drugs
Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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