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
ELACESTRANT

ELACESTRANT


ATC L02BA04

GENITO
ESTROGEN RECEPTOR ANTAGONIST
TREATMENT OF POSTMENOPAUSAL WOMEN OR ADULT MEN WITH ERPOSITIVE HER2-NEGATIVE ESR1-MUTATED ADVANCED OR METASTATIC BREAST CANCER

ORAL

Cmax 259.5 NANOMOLAR

Tmax 2.5 HOUR

F 10 PERCENT

VD 5800 LITER

PPB 99 PERCENT

Cl 186 LITER / HOUR

HT 40 HOUR

SOLUBILITY FREELY SOLUBLE IN 0.01N HCL

ESTROGEN RECEPTOR ALPHA

PDB 7TE7 (ESTROGEN RECEPTOR ALPHA LIGAND BINDING DOMAIN IN COMPLEX WITH RAD1901)

LIGAND CODE = I0V (link to the list of PDB complexes)

Download experimental 3D coordinates of I0V with added hydrogens

Estrogen Receptor Alpha ESR1 UNIPROT P03372

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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