Cheminformatic Tools and Databases for Pharmacology

session 29450 - Total of 3 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
ARTEMETHER (has an active metabolite)

ARTEMETHER


ATC P01BE02
ATC P01BF01

ANTIPARASITIC
ANTIMALARIALS
ARTEMISIN DERIVATIVE
ENDOPEROXIDE GROUP

ORAL

Cmax 201 NANOMOLAR

Tmax 2 HOUR

PPB 95.4 PERCENT

HT 2 HOUR

SOLUBILITY PRACTICALLY INSOLUBLE IN WATER

PDB 6FGD (CRYSTAL STRUCTURE OF GEPHYRIN E DOMAIN IN COMPLEX WITH ARTEMETHER)

LIGAND CODE = D8Z (link to the list of PDB complexes)

Download experimental 3D coordinates of D8Z with added hydrogens

FERRIPROTOPORPHYRIN IX INHIBITOR CHEMBL613897 FERRIPROTOPORPHYRIN IX PLASMODIUM FALCIPARUMANSM (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
ARTESUNATE (has an active metabolite)

ARTESUNATE


ATC P01BE03
ATC P01BF02
ATC P01BF06
ATC P01BF04
ATC P01BF03

ANTIINFECTIVES
ANTIMALARIAL
TREATMENT OF SEVERE MALARIA
SEMI-SYNTHETIC ARTEMISININ DERIVATIVE
RAPIDLY CONVERTED TO DHA BY BLOOD ESTERASES
ANTIPARASITIC

INTRAVENOUS

Cmax 8.6 MICROMOLAR

VD 68.5 LITER

PPB 93 PERCENT

Cl 180 LITER / HOUR

HT 0.3 HOUR

PDB 6FGC (CRYSTAL STRUCTURE OF GEPHYRIN E DOMAIN IN COMPLEX WITH ARTESUNATE)

LIGAND CODE = D95 (link to the list of PDB complexes)

Download experimental 3D coordinates of D95 with added hydrogens

Not determined at DrugCentralANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank

3 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
DIHYDROARTEMISININ (is an active metabolite)

DIHYDROARTEMISININ


ATC P01BE01

ANTIPARASITIC
ANTIMALARIALS
ARTEMISIN DERIVATIVE
ENDOPEROXIDE GROUP

-

Cmax 366 NANOMOLAR

Tmax 2 HOUR

PPB 61 PERCENT

HT 2 HOUR

Not determined at DrugCentralANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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