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
DOPAMINE (is an active metabolite)

DOPAMINENATURAL MOLECULE (link)


ATC C01CA04

CARDIOVASCULAR
CARDIOTONIC
DOPAMINE RECEPTOR AGONIST
TREATMENT OF HYPOTENSION
BETA ADRENOCEPTOR AGONIST

INJECTION

HT 0.03 HOUR

SOLUBILITY FREELY SOLUBLE IN WATER

BETA ADRENERGIC RECEPTOR
DOPAMINE RECEPTOR
CATECHOL O-METHYLTRANSFERASE (COMT)
MONOAMINE OXIDASE

PDB 4XP1 (X-RAY STRUCTURE OF DROSOPHILA DOPAMINE TRANSPORTER BOUND TO NEUROTRANSMITTER DOPAMINE)

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

Download experimental 3D coordinates of LDP with added hydrogens

BETA-1 ADRENERGIC RECEPTOR AGONIST CHEMBL213 BETA-1 ADRENERGIC RECEPTOR P08588 BETA-1 ADRENERGIC RECEPTOR HOMO SAPIENS MEMBRANE RECEPTOR 7TM1 SMALLMOL MONOAMINE RECEPTOR ADRENERGIC RECEPTORANSM (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
LEVODOPA (has an active metabolite)

LEVODOPA


ATC N04BA01
ATC N04BA02
ATC N04BA03

NERVOUS SYSTEM
ANTIPARKINSONIAN
ANTIDYSKINETICS
METABOLIC PRECURSOR OF DOPAMINE

ORAL ENTERAL INHALATION

Cmax 16.5 MICROMOLAR

Tmax 0.5 HOUR

F 44 PERCENT

VD 110.5 LITER (65 KILOGRAM)

PPB 20 PERCENT

Cl 89.7 LITER / HOUR (65 KILOGRAM)

HT 1.7 HOUR

SOLUBILITY SLIGHTLY SOLUBLE IN WATER

DOPA DECARBOXYLASE (DDC)

PDB 3TEH (CRYSTAL STRUCTURE OF THERMUS THERMOPHILUS PHENYLALANYL-TRNA SYNTHETASE COMPLEXED WITH L-DOPA)

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

Download experimental 3D coordinates of DAH with added hydrogens

DOPAMINE D3 RECEPTOR AGONIST CHEMBL234 DOPAMINE D3 RECEPTOR P35462 D(3) DOPAMINE RECEPTOR HOMO SAPIENS MEMBRANE RECEPTOR 7TM1 SMALLMOL MONOAMINE RECEPTOR DOPAMINE RECEPTORANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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