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
DASATINIB

DASATINIB


ATC L01XE06

ANTINEOPLASTIC
PROTEIN KINASE INHIBITORS
TREATMENT OF CHRONIC MYELOID LEUKEMIA (CML) IN CHRONIC PHASE

ORAL

VD 2505 LITER

PPB 96 PERCENT

Cl 433 LITER / HOUR (EQN)

HT 4 HOUR

SOLUBILITY INSOLUBLE IN WATER

BCR-ABL ABL1
SRC FAMILY (SRC, LCK, YES, FYN)
C-KIT
EPHA2
PDGFR BETA

PDB 2Y6O (CRYSTAL STRUCTURE OF EPHA4 KINASE DOMAIN IN COMPLEX WITH DASATINIB.)

LIGAND CODE = 1N1 (link to the list of PDB complexes)

Download experimental 3D coordinates of 1N1 with added hydrogens

TYROSINE-PROTEIN KINASE ABL INHIBITOR CHEMBL1862 TYROSINE-PROTEIN KINASE ABL P00519 TYROSINE-PROTEIN KINASE ABL1 HOMO SAPIENS ENZYME KINASE PROTEIN KINASE TK ABLANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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