Cheminformatic Tools and Databases for Pharmacology

session 61866 - Total of 4 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
AMPHETAMINE (is an active metabolite) (has an active metabolite)

AMPHETAMINE


ATC N06BA01

NERVOUS SYSTEM
CNS STIMULANT
AMPHETAMINES
SYMPATHOMIMETICS
BLOCK THE REUPTAKE OF NOREPINEPHRINE AND DOPAMINE
TREATMENT OF ATTENTION DEFICIT HYPERACTIVITY DISORDER (ADHD) AND NARCOLEPSY
MONOAMINE TRANSPORTER BLOCKER

ORAL

Cmax 185 NANOMOLAR

VD 396 LITER (65 KILOGRAM)

PPB 20 PERCENT

Cl 37 LITER / HOUR (65 KILOGRAM)

HT 7.3 HOUR

NORADRENALINE TRANSPORTER (NAT)
DOPAMINE TRANSPORTER (DAT)

PDB 2AOI (CRYSTAL STRUCTURE ANALYSIS OF HIV-1 PROTEASE WITH A SUBSTRATE ANALOG P1-P6)

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

Download experimental 3D coordinates of FRD with added hydrogens

NOREPINEPHRINE TRANSPORTER RELEASING AGENT CHEMBL222 NOREPINEPHRINE TRANSPORTER P23975 SODIUM-DEPENDENT NORADRENALINE TRANSPORTER HOMO SAPIENS TRANSPORTER ELECTROCHEMICAL SLC SLC06ANSM (in French)

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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
HYDROXYAMPHETAMINE (is an active metabolite)

HYDROXYAMPHETAMINE


ATC N06BA01

NERVOUS SYSTEM
SYMPATHOMIMETICS
CAUSES THE RELEASE OF ENDOGENOUS NOREPINEPHRINE
MYDRIATIC EFFECT
PROVIDES DIMINISHED PUPIL RESPONSIVENESS TO LIGHT
ADRENERGIC AGENT

OPHTHALMIC MONOAMINE TRANSPORTER

PDB 3BUF (BACE-1 COMPLEXED WITH COMPOUND 2)

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

Download experimental 3D coordinates of AEG with added hydrogens

ADRENERGIC RECEPTOR AGONIST CHEMBL2331074 ADRENERGIC RECEPTOR P07550 BETA-2 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

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
HYDROXYAMPHETAMINE (is an active metabolite)

HYDROXYAMPHETAMINENATURAL MOLECULE (link)


ATC N06BA01

NERVOUS SYSTEM
ADRENERGIC AGENT
SYMPATHOMIMETICS
CAUSES THE RELEASE OF ENDOGENOUS NOREPINEPHRINE
MYDRIATIC EFFECT
PROVIDES DIMINISHED PUPIL RESPONSIVENESS TO LIGHT

OPHTHALMIC MONOAMINE TRANSPORTER

ADRENERGIC RECEPTOR AGONIST CHEMBL2331074 ADRENERGIC RECEPTOR P07550 BETA-2 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

4 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
PHENYLPROPANOLAMINE DISCONTINUED (is an active metabolite)

PHENYLPROPANOLAMINE


ATC R01BA01
ATC R01BA51

RESPIRATORY SYSTEM
APPETITE DEPRESSANTS
NASAL DECONGESTANTS
SYMPATHOMIMETICS
ALPHA-1 ADRENERGIC RECEPTOR PARTIAL AGONIST

ORAL

Cmax 1.5 MICROMOLAR (PMID2341583)

Tmax 1.47 HOUR

VD 206.7 LITER (65 KILOGRAM)

Cl 37 LITER / HOUR

HT 4.05 HOUR

ALPHA-1 ADRENERGIC RECEPTOR

PDB 3U6K (EF-TU (ESCHERICHIA COLI) IN COMPLEX WITH NVP-LDK733)

LIGAND CODE = BB8 (link to the list of PDB complexes)

Download experimental 3D coordinates of BB8 with added hydrogens

NOREPINEPHRINE TRANSPORTER RELEASING AGENT CHEMBL222 NOREPINEPHRINE TRANSPORTER P23975 SODIUM-DEPENDENT NORADRENALINE TRANSPORTER HOMO SAPIENS TRANSPORTER ELECTROCHEMICAL SLC SLC06ANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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