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
TIPIRACIL

TIPIRACIL

ANTINEOPLASTIC
THYMIDINE PHOSPHORYLASE INHIBITOR
TREATMENT OF PATIENTS WITH METASTATIC COLORECTAL CANCER
TIPIRACIL INCREASES TRIFLURIDINE EXPOSURE BY INHIBITING ITS METABOLISM BY THYMIDINE PHOSPHORYLASE

ORAL

PPB 8 PERCENT

HT 2.1 HOUR

SOLUBILITY SOLUBLE IN WATER

THYMIDINE PHOSPHORYLASE

PDB 1UOU (CRYSTAL STRUCTURE OF HUMAN THYMIDINE PHOSPHORYLASE IN COMPLEX WITH A SMALL MOLECULE INHIBITOR)

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

Download experimental 3D coordinates of CMU with added hydrogens

ENZYME TYPH_HUMAN INHIBITOR P19971ANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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