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
LEFLUNOMIDE (has an active metabolite)

LEFLUNOMIDE


ATC L04AK01

IMMUNOSUPPRESSANTS
IMMUNOMODULATIONG AGENT
PYRIMIDINE SYNTHESIS INHIBITOR
TREATMENT OF PATIENTS WITH RELAPSING FORMS OF MULTIPLE SCLEROSIS
ANTIINFLAMMATORY

ORAL DIHYDROOROTATE DEHYDROGENASE

Dihydroorotate dehydrogenase (quinone), mitochondrial UNIPROT Q02127 DHODH

more at DrugCentral

EMA

ANSM (in French)

Inxight Drugs
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
TERIFLUNOMIDE (is an active metabolite)

TERIFLUNOMIDE


ATC L04AK01

IMMUNOSUPPRESSANTS
IMMUNOMODULATIONG AGENT
PYRIMIDINE SYNTHESIS INHIBITOR
TREATMENT OF PATIENTS WITH RELAPSING FORMS OF MULTIPLE SCLEROSIS
ANTIINFLAMMATORY

ORAL

Cmax 233.3 MICROMOLAR

Tmax 9 HOUR

F 80 PERCENT

VD 11 LITER

PPB 99 PERCENT

Cl 0.0305 LITER / HOUR

HT 456 HOUR

SOLUBILITY PRACTICALLY INSOLUBLE IN WATER

DIHYDROOROTATE DEHYDROGENASE

PDB 1TV5 (PLASMODIUM FALCIPARUM DIHYDROOROTATE DEHYDROGENASE WITH A BOUND INHIBITOR)

LIGAND CODE = A26 (link to the list of PDB complexes)

Download experimental 3D coordinates of A26 with added hydrogens

Dihydroorotate dehydrogenase (quinone), mitochondrial UNIPROT Q02127 DHODH -- Dihydroorotate dehydrogenase (quinone), mitochondrial UNIPROT Q02127 DHODH

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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