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
M SULINDAC (is an active metabolite)

SULINDAC


ATC M01AB02

MUSCULO-SKELETAL
ANTIINFLAMMATORY
NSAID
CYCLOOXYGENASE INHIBITORS (EC50 OF 0.02 MICROMOLAR)

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Tmax 4.96 HOUR

PPB 97.9 PERCENT

HT 16.4 HOUR

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

PDB 4XUH (PPARGAMMA LIGAND BINDING DOMAIN IN COMPLEX WITH SULINDAC SULFIDE)

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

Download experimental 3D coordinates of SFI with added hydrogens

CYCLOOXYGENASE INHIBITOR CHEMBL2094253 CYCLOOXYGENASE P23219 PROSTAGLANDIN G/H SYNTHASE 1 HOMO SAPIENS ENZYME REDUCTASEANSM (in French)

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SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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