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
MESALAMINE (is an active metabolite)

MESALAMINE


ATC A07EC02

METABOLISM
ANTIINFLAMMATORY
IT IS POSSIBLE THAT IT DIMINISHES INFLAMMATION BY BLOCKING PRODUCTION OF ARACHIDONIC ACID METABOLITES
INHIBITOR OF CYCLOOXYGENASE
MAINTENANCE OF REMISSION OF ULCERATIVE COLITIS

RECTAL ORAL

Cmax 17.6 MICROMOLAR

Tmax 6 HOUR

F 28 PERCENT

VD 21.4 LITER (65 KILOGRAM)

PPB 43 PERCENT

Cl 36.2 LITER / HOUR (65 KILOGRAM)

HT 1 HOUR

PROSTAGLANDIN G/H SYNTHASE 1
PROSTAGLANDIN G/H SYNTHASE 2

Prostaglandin G,H synthase 2 UNIPROT P35354 PTGS2 -- Prostaglandin G,H synthase 1 UNIPROT P23219 PTGS1

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
OLSALAZINE (has an active metabolite)

OLSALAZINE


ATC A07EC03

METABOLISM
ANTIINFLAMMATORY
GASTROINTESTINAL AGENTS
TREATMENT OF ULCERATIVE COLITIS

ORAL

Cmax 6.2 MICROMOLAR

Tmax 1 HOUR

F 2.4 PERCENT

VD 4.5 LITER (65 KILOGRAM)

PPB 99 PERCENT

Cl 4.6 LITER / HOUR (65 KILOGRAM)

HT 0.9 HOUR

SOLUBILITY SOLUBLE IN WATER

Arachidonate 5-lipoxygenase UNIPROT P09917 ALOX5 -- Peroxisome proliferator-activated receptor gamma UNIPROT P37231 PPARG

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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