Cheminformatic Tools and Databases for Pharmacology

session 60019 - 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
AMODIAQUINE DISCONTINUED (has an active metabolite)

AMODIAQUINE


ATC P01BA06
ATC P01BF03

ANTIPARASITIC
ANTIMALARIALS

ORAL

Cmax 85.8 NANOMOLAR (PMID21709098)

Tmax 1.46 HOUR

VD 46200 LITER

Cl 2380 LITER / HOUR

HT 12.4 HOUR

PDB 4FGZ (CRYSTAL STRUCTURE OF PHOSPHOETHANOLAMINE METHYLTRANSFERASE FROM PLASMODIUM FALCIPARUM IN COMPLEX WITH AMODIAQUINE)

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

Download experimental 3D coordinates of CQA 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
M AMODIAQUINE (is an active metabolite)

AMODIAQUINE


ATC P01BA06
ATC P01BF03

ANTIPARASITIC
ANTIMALARIALS

-

Cmax 1.2 MICROMOLAR (PMID21709098)

Tmax 3 HOUR

VD 12400 LITER

Cl 34.1 LITER / HOUR

HT 240 HOUR

FERRIPROTOPORPHYRIN IX INHIBITOR CHEMBL613897 FERRIPROTOPORPHYRIN IX PLASMODIUM FALCIPARUMANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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