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
ALPELISIB

ALPELISIB


ATC L01XX65

ANTINEOPLASTIC
TREATMENT OF BREAST CANCER
INHIBITOR OF PHOSPHATIDYLINOSITOL-3-KINASE (PI3K)

ORAL

Cmax 5.6 MICROMOLAR

Tmax 3 HOUR

VD 114 LITER

PPB 89 PERCENT

Cl 9.2 LITER / HOUR

HT 8.5 HOUR

PHOSPHATIDYLINOSITOL-3-KINASE (PI3K)

PDB 4JPS (CO-CRYSTAL STRUCTURES OF THE LIPID KINASE PI3K ALPHA WITH PAN AND ISOFORM SELECTIVE INHIBITORS)

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

Download experimental 3D coordinates of 1LT with added hydrogens

Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform P42336EMA

ANSM (in French)

Inxight Drugs
Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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