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
AZATHIOPRINE (has an active metabolite)

AZATHIOPRINE


ATC L04AX01

ANTINEOPLASTIC
IMMUNOSUPPRESSIVE ANTIMETABOLITES
ANTIRHEUMATIC AGENTS
AZATHIOPRINE IS METABOLIZED TO 6-MERCAPTOPURINE (6-MP) AND THEN BY HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE (HGPRT) AND DIVERSES KINASES WHICH LEAD TO THE INCORPORATION OF 6-THIOGUANINE NUCLEOTIDES (6-TGN) INTO DNA

ORAL INJECTION

Tmax 1.5 HOUR

PPB 30 PERCENT

SOLUBILITY INSOLUBLE IN WATER

DNA

HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE P00492 HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE HOMO SAPIENS ENZYMEEMA

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
MERCAPTOPURINE (is an active metabolite)

MERCAPTOPURINE


ATC L01BB02

ANTINEOPLASTIC
TREATMENT OF ACUTE LYMPHOBLASTIC LEUKAEMIA (ALL) (DRUG FOR RARE DISEASE IN EUROPE)
ANTIMETABOLITES IMMUNOSUPPRESSIVE AGENTS
NUCLEIC ACID SYNTHESIS INHIBITORS
PURINE ANALOGUES
MODIFIED BY HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE (HGPRT) TO TIMP (THIOINOSINE MONOPHOSPHATE) AND THEN DIVERSES KINASES (INOSINE MONOPHOSPHATE DEHYDROGENASE, GUANOSINE MONOPHOSPHATE SYNTHETASE AND KINASES) WHICH LEAD TO THE INCORPORATION OF 6-THIOGUANINE NUCLEOTIDES (6-TGN) INTO DNA

ORAL

VD 65 LITER (65 KILOGRAM)

PPB 15 PERCENT

Cl 58.5 LITER / HOUR (65 KILOGRAM)

HT 1 HOUR

HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE (HGPRT)

DNA INHIBITOR CHEMBL2311221 DNA Q06203 AMIDOPHOSPHORIBOSYLTRANSFERASE HOMO SAPIENS ENZYME TRANSFERASEEMA

ANSM (in French)

Inxight Drugs
Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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