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 FLUDARABINE (is an active metabolite)

FLUDARABINE


ATC L01BB05

ANTINEOPLASTIC
ANTIMETABOLITES
IMMUNOSUPPRESSIVE AGENTS
FLUDARABINE PHOSPHATE IS RAPIDLY DEPHOSPHORYLATED AND THEN PHOSPHORYLATED BY DEOXYCYTIDINE KINASE TO THE ACTIVE TRIPHOSPHATE

- DNA POLYMERASE ALPHA, GAMMA AND DELTA
RIBONUCLEOTIDE DIPHOSPHATE REDUCTASE
DNA PRIMASE
DNA LIGASE I

PDB 6DWK (SAMHD1 BOUND TO FLUDARABINE-TP IN THE CATALYTIC POCKET)

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

Download experimental 3D coordinates of HFD with added hydrogens

DNA POLYMERASE (ALPHA/DELTA/EPSILON) INHIBITOR CHEMBL2363042 DNA POLYMERASE (ALPHA/DELTA/EPSILON) P09884 DNA POLYMERASE ALPHA CATALYTIC SUBUNIT 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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