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
DIMETHYL FUMARATE (has an active metabolite)

DIMETHYL FUMARATE


ATC N07XX09
ATC L04AX07

NERVOUS SYSTEM
TREATMENT OF TREATMENT OF PATIENTS WITH RELAPSING FORMS OF MULTIPLE SCLEROSIS
ACTIVATES THE NUCLEAR FACTOR (ERYTHROID-DERIVED 2)-LIKE 2 (NRF2) PATHWAY
METABOLITE MONOMETHYL FUMARATE IS A NICOTINIC ACID RECEPTOR AGONIST

ORAL

SOLUBILITY HIGHLY SOLUBLE IN WATER

NICOTINIC ACID RECEPTOR (NIACR)

PDB 6LRZ (CRYSTAL STRUCTURE OF KEAP1 IN COMPLEX WITH DIMETHYL FUMARATE (DMF))

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

Download experimental 3D coordinates of EOU with added hydrogens

KELCH-LIKE ECH-ASSOCIATED PROTEIN 1 INHIBITOR CHEMBL2069156 KELCH-LIKE ECH-ASSOCIATED PROTEIN 1 Q14145 KELCH-LIKE ECH-ASSOCIATED PROTEIN 1 HOMO SAPIENS UNCLASSIFIEDANSM (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
DIROXIMEL (has an active metabolite)

DIROXIMEL


ATC N07XX09
ATC L04AX07

NERVOUS SYSTEM
TREATMENT OF MULTIPLE SCLEROSIS (MS)
ACTIVE METABOLITE MONOMETHYL FUMARATE (MMF) ACTIVATES NUCLEAR FACTOR (ERYTHROID-DERIVED 2)-LIKE 2 (NRF2) PATHWAY

ORAL

SOLUBILITY SLIGHTLY SOLUBLE IN WATER

Not found 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
MONOMETHYL FUMARATE (is an active metabolite)

MONOMETHYL FUMARATE


ATC N07XX09
ATC L04AX07

NERVOUS SYSTEM
TREATMENT OF TREATMENT OF PATIENTS WITH RELAPSING FORMS OF MULTIPLE SCLEROSIS
ACTIVATES THE NUCLEAR FACTOR (ERYTHROID-DERIVED 2)-LIKE 2 (NRF2) PATHWAY
NICOTINIC ACID RECEPTOR AGONIST

ORAL

Cmax 12.9 MICROMOLAR

Tmax 2.25 HOUR

VD 63 LITER

PPB 36 PERCENT

Cl 43.6 LITER / HOUR (EQN)

HT 1 HOUR

NICOTINIC ACID RECEPTOR (NIACR)

KELCH-LIKE ECH-ASSOCIATED PROTEIN 1 INHIBITOR CHEMBL2069156 KELCH-LIKE ECH-ASSOCIATED PROTEIN 1 Q14145 KELCH-LIKE ECH-ASSOCIATED PROTEIN 1 HOMO SAPIENS UNCLASSIFIEDANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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