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 GEMCITABINE (is an active metabolite)

GEMCITABINE


ATC L01BC05

ANTINEOPLASTIC
ANTIMETABOLITES

- DEOXYCYTIDINE KINASE

PDB 2EUD (STRUCTURES OF YEAST RIBONUCLEOTIDE REDUCTASE I COMPLEXED WITH LIGANDS AND SUBUNIT PEPTIDES)

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

Download experimental 3D coordinates of GCQ with added hydrogens

THYMIDYLATE SYNTHASE P04818 THYMIDYLATE SYNTHASE 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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