Cheminformatic Tools and Databases for Pharmacology

session 87248 - 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
FINGOLIMOD (has an active metabolite)

FINGOLIMOD


ATC L04AE01

IMMUNOMODULATING
IMMUNOSUPPRESSANT
MULTIPLE SCLEROSIS
FINGOLIMOD IS METABOLIZED BY SPHINGOSINE KINASE TO THE ACTIVE METABOLITE FINGOLIMOD-PHOSPHATE
FINGOLIMOD-PHOSPHATE INVOLVES REDUCTION OF LYMPHOCYTE MIGRATION INTO THE CENTRAL NERVOUS SYSTEM
S1P1 MODULATOR (RECEPTOR DEGRADATION VERSUS RECYCLING TO CELL SURFACE)

ORAL

F 93 PERCENT

PPB 99.7 PERCENT

SOLUBILITY FREELY SOLUBLE IN WATER

SPHINGOSINE 1-PHOSPHATE RECEPTOR (S1P1)

Sphingosine 1-phosphate receptor 1 UNIPROT P21453 S1PR1 -- Sphingosine 1-phosphate receptor 5 UNIPROT Q9H228 S1PR5

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
M FINGOLIMOD (is an active metabolite)

FINGOLIMOD


ATC L04AE01

IMMUNOMODULATING
IMMUNOSUPPRESSANT
MULTIPLE SCLEROSIS
FINGOLIMOD IS METABOLIZED BY SPHINGOSINE KINASE TO THE ACTIVE METABOLITE FINGOLIMOD-PHOSPHATE
FINGOLIMOD-PHOSPHATE INVOLVES REDUCTION OF LYMPHOCYTE MIGRATION INTO THE CENTRAL NERVOUS SYSTEM
S1P1 MODULATOR (NOT ANTAGONIST BUT AN AGONIST THAT CAUSES RECEPTOR DEGRADATION VERSUS RECYCLING TO CELL SURFACE)

-

F 93 PERCENT

VD 1200 LITER

PPB 99.7 PERCENT

Cl 6.3 LITER / HOUR

HT 180 HOUR

SPHINGOSINE 1-PHOSPHATE RECEPTOR (S1P1)

PDB 7VIF (CRYO-EM STRUCTURE OF GI COUPLED SPHINGOSINE 1-PHOSPHATE RECEPTOR BOUND WITH (S)-FTY720-P)

LIGAND CODE = J89 (link to the list of PDB complexes)

Download experimental 3D coordinates of J89 with added hydrogens

Sphingosine 1-phosphate receptor 1 UNIPROT P21453 S1PR1 -- Sphingosine 1-phosphate receptor 5 UNIPROT Q9H228 S1PR5

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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