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
POMALIDOMIDE

POMALIDOMIDE


ATC L04AX06

ANTINEOPLASTIC
THALIDOMIDE ANALOG
TREATMENT OF MULTIPLE MYELOMA
IMMUNOMODULATORY AGENT

ORAL

Cmax 0.27 MICROMOLAR

VD 100 LITER

PPB 28 PERCENT

Cl 8 LITER / HOUR

HT 9.5 HOUR

SOLUBILITY LOW SOLUBILITY IN WATER

PDB 7SZA (CRYSTAL STRUCTURE ANALYSIS OF HUMAN PRPK COMPLEX WITH A COMPOUND)

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

Download experimental 3D coordinates of DUI with added hydrogens

Protein cereblon UNIPROT Q96SW2 CRBN

more at DrugCentral

EMA

ANSM (in French)

Inxight Drugs
Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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