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 FLUOROURACIL (is an active metabolite)

FLUOROURACIL


ATC L01BC02
ATC L01BC52

ANTINEOPLASTIC
BREAST CANCER
COLORECTAL CANCER
COLON CANCER
ANTIMETABOLITES
NUCLEOSIDE METABOLIC INHIBITOR
NUCLEAR TRANSCRIPTIONAL ENZYMES CAN MISTAKENLY INCORPORATE FUTP IN PLACE OF URIDINE TRIPHOSPHATE (UTP) DURING THE SYNTHESIS OF RNA

- DNA

PDB 5WNY (DNA POLYMERASE BETA SUBSTRATE COMPLEX WITH INCOMING 5-FDUTP)

LIGAND CODE = B7P (link to the list of PDB complexes)

Download experimental 3D coordinates of B7P with added hydrogens

THYMIDYLATE SYNTHASE INHIBITOR CHEMBL1952 THYMIDYLATE SYNTHASE P04818 THYMIDYLATE SYNTHASE HOMO SAPIENS ENZYME TRANSFERASEEMA

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