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
FEDRATINIB

FEDRATINIB


ATC L01XE57

ANTINEOPLASTIC
JANUS ASSOCIATED KINASE 2 INHIBITOR (JAK2)
FMS-LIKE TYROSINE KINASE 3 (FLT3) INHIBITOR
TREATMENT OF INTERMEDIATE-2 OR HIGH-RISK PRIMARY OR SECONDARY MYELOFIBROSIS (MF)

ORAL

Cmax 3.44 MICROMOLAR

Tmax 3 HOUR

VD 1770 LITER

PPB 92 PERCENT

Cl 13 LITER / HOUR

HT 114 HOUR

SOLUBILITY PRACTICALLY INSOLUBLE IN WATER

JANUS ASSOCIATED KINASE 2 INHIBITOR (JAK2)
FMS-LIKE TYROSINE KINASE 3 (FLT3)

PDB 4PS5 (CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH TG101348)

LIGAND CODE = 2TA (link to the list of PDB complexes)

Download experimental 3D coordinates of 2TA with added hydrogens

Tyrosine-protein kinase JAK2 inhibitor O60674 (JAK2_HUMAN)ANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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