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
DIETHYLSTILBESTROL DISCONTINUED

DIETHYLSTILBESTROL


ATC G03CB02
ATC G03CC05
ATC L02AA01

ANTINEOPLASTIC
CARCINOGENS
ESTROGENS

ORAL VAGINAL INJECTION ESTROGEN RECEPTOR

PDB 1TT6 (THE ORTHORHOMBIC CRYSTAL STRUCTURE OF TRANSTHYRETIN IN COMPLEX WITH DIETHYLSTILBESTROL)

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

Download experimental 3D coordinates of DES with added hydrogens

ESTROGEN RECEPTOR ALPHA AGONIST CHEMBL206 ESTROGEN RECEPTOR ALPHA P03372 ESTROGEN RECEPTOR HOMO SAPIENS TRANSCRIPTION FACTOR NUCLEAR RECEPTOR NR3 NR3A NR3A1ANSM (in French)

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