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
PACRITINIB

PACRITINIB


ATC L01EJ03

ANTINEOPLASTIC
TREATMENT OF MYELOFIBROSIS
JANUS ASSOCIATED KINASE 2 (JAK2) INHIBITOR
FMS-LIKE TYROSINE KINASE 3 (FLT3) INHIBITOR

ORAL

Cmax 17.7 MICROMOLAR

Tmax 4.5 HOUR

VD 229 LITER

PPB 98.8 PERCENT

Cl 2.09 LITER / HOUR

HT 27.7 HOUR

JAK2
FLT3

PDB 5LBZ (STRUCTURE OF THE HUMAN QUINONE REDUCTASE 2 (NQO2) IN COMPLEX WITH PACRITINIB)

LIGAND CODE = 6T3 (link to the list of PDB complexes)

Download experimental 3D coordinates of 6T3 with added hydrogens

More at DrugCentralANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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