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 catalytic subunit UNIPROT P09884 POLA1

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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