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
ERIBULIN

ERIBULIN


ATC L01XX41

ANTINEOPLASTIC AGENT
MICROTUBULE INHIBITOR
ANTICANCER
MITOTIC INHIBITOR
METASTATIC BREAST CANCER
SYNTHETIC ANALOGUE OF HALICHONDRIN B (A PRODUCT ISOLATED FROM THE MARINE SPONGE HALICHONDRIA OKADAI)

INTRAVENOUS

VD 135 LITER (0.25-4.0 MILLIGRAM / M2)

PPB 57 PERCENT

Cl 3.1 LITER / HOUR (0.25-4.0 MILLIGRAM / M2)

HT 40 HOUR (0.25-4.0 MILLIGRAM / M2)

MICROTUBULES
G2/M CELL-CYCLE BLOCK

PDB 5JH7 (TUBULIN-ERIBULIN COMPLEX)

LIGAND CODE = 6K9 (link to the list of PDB complexes)

Download experimental 3D coordinates of 6K9 with added hydrogens

Tubulin beta UNIPROT P07437 TUBB

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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