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 INHIBITOR CHEMBL2095182 TUBULIN P04350 TUBULIN BETA-4A CHAIN HOMO SAPIENS STRUCTURALEMA

ANSM (in French)

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SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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