Cheminformatic Tools and Databases for Pharmacology

session 29778 - Total of 2 hits - Display   hits per page:

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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
M TAMOXIFEN (is an active metabolite)

TAMOXIFEN


ATC L02BA01

ANTINEOPLASTIC
ESTROGEN ANTAGONIST
BONE DENSITY CONSERVATION AGENTS
OMPETES WITH ESTRADIOL FOR ESTROGEN RECEPTOR

-

Cmax 941 NANOMOLAR

HT 336 HOUR

ESTROGEN RECEPTOR

PDB 6Z8C (CRYSTAL STRUCTURE OF THE VOLTAGE-GATED SODIUM CHANNEL NAVMS (F208L) IN COMPLEX WITH N-DESMETHYLTAMOXIFEN (3.2 A RESOLUTION))

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

Download experimental 3D coordinates of QBN with added hydrogens

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

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank

2 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
TAMOXIFEN (has an active metabolite)

TAMOXIFEN


ATC L02BA01

ANTINEOPLASTIC
ESTROGEN ANTAGONIST
BONE DENSITY CONSERVATION AGENTS
OMPETES WITH ESTRADIOL FOR ESTROGEN RECEPTOR

ORAL

Cmax 323 NANOMOLAR

Tmax 5 HOUR

PPB 99 PERCENT

HT 144 HOUR

SOLUBILITY IN WATER AT 37 DEGREE CELCIUS IS 0.5 MILLIGRAM / MILLILITER

ESTROGEN RECEPTOR

PDB 1YA4 (CRYSTAL STRUCTURE OF HUMAN LIVER CARBOXYLESTERASE 1 IN COMPLEX WITH TAMOXIFEN)

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

Download experimental 3D coordinates of CTX with added hydrogens

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

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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