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
OSIMERTINIB

OSIMERTINIB


ATC L01XE35

ANTINEOPLASTIC
COVALENT KINASE INHIBITOR
TREATMENT OF METASTATIC EPIDERMAL GROWTH FACTOR RECEPTOR (EGFR) T790M MUTATION POSITIVE NON-SMALL CELL LUNG CANCER (NSCLC)
ALSO INHIBITED THE ACTIVITY OF HER2, HER3, HER4, ACK1 AND BLK

ORAL

Tmax 6 HOUR

VD 986 LITER

Cl 14.2 LITER / HOUR

HT 48 HOUR

EPIDERMAL GROWTH FACTOR RECEPTOR (EGFR)

PDB 4ZAU (AZD9291 COMPLEX WITH WILD TYPE EGFR)

LIGAND CODE = YY3 (link to the list of PDB complexes)

Download experimental 3D coordinates of YY3 with added hydrogens

KINASE EGFR_HUMAN INHIBITOR P00533ANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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