Cheminformatic Tools and Databases for Pharmacology

session 19096 - 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
ABIRATERONE (is an active metabolite)

ABIRATERONE


ATC L02BX03

ANTINEOPLASTIC
METASTATIC CASTRATION-RESISTANT PROSTATE CANCER

INHIBITOR OF CYP17

-

Cmax 0.64 MICROMOLAR (1000 MILLIGRAM)

VD 19.6 LITER

PPB 99 PERCENT

Cl 1.1 LITER / HOUR (EQN)

HT 12 HOUR

17 ALPHA-HYDROXYLASE/C17,20-LYASE (CYP17)

PDB 4NKV (HUMAN STEROIDOGENIC CYTOCHROME P450 17A1 MUTANT A105L WITH INHIBITOR ABIRATERONE)

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

Download experimental 3D coordinates of AER with added hydrogens

CYTOCHROME P450 17A1 INHIBITOR CHEMBL3522 CYTOCHROME P450 17A1 P05093 STEROID 17-ALPHA-HYDROXYLASE/17,20 LYASE HOMO SAPIENS ENZYME CYTOCHROME P450 CYP_17 CYP_17A CYP_17A1ANSM (in French)

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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
ABIRATERONE ACETATE (has an active metabolite)

ABIRATERONE ACETATE


ATC L02BX03

ANTINEOPLASTIC
METASTATIC CASTRATION-RESISTANT PROSTATE CANCER

INHIBITOR OF CYP17

ORAL

SOLUBILITY PRACTICALLY INSOLUBLE IN WATER

17 ALPHA-HYDROXYLASE/C17,20-LYASE (CYP17)

CYTOCHROME P450 17A1 INHIBITOR CHEMBL3522 CYTOCHROME P450 17A1 P05093 STEROID 17-ALPHA-HYDROXYLASE/17,20 LYASE HOMO SAPIENS ENZYME CYTOCHROME P450 CYP_17 CYP_17A CYP_17A1ANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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