Cheminformatic Tools and Databases for Pharmacology

session 66421 - Total of 8 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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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
BENZPHETAMINE (has an active metabolite)

BENZPHETAMINE


ATC N06BA01

METABOLISM
ANTIANOREXIC
APPETITE SUPPRESSION
ANORECTIC AGENT

ORAL

SOLUBILITY READILY SOLUBLE IN WATER

NORADRENALINE TRANSPORTER (NAT)
DOPAMINE TRANSPORTER (DAT)

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

Dailymed
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Chemical Probes Portal

ChEMBL
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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
DEXTROAMPHETAMINE (is an active metabolite) (has an active metabolite)

DEXTROAMPHETAMINE
AMPHETAMINE
NATURAL MOLECULE (link)


ATC N06BA02

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 4XP9 (X-RAY STRUCTURE OF DROSOPHILA DOPAMINE TRANSPORTER BOUND TO PSYCHOSTIMULANT D-AMPHETAMINE)

LIGAND CODE = 1WE (link to the list of PDB complexes)

Download experimental 3D coordinates of 1WE with added hydrogens

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

Dailymed
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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
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)

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ChEMBL
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DrugBank

5 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
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SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank

6 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
LISDEXAMFETAMINE (has an active metabolite)

LISDEXAMFETAMINE


ATC N06BA02
ATC N06BA12

NERVOUS SYSTEM
L-LYSINE-D-AMPHETAMINE
PSYCHOSTIMULANT
CENTRAL NERVOUS SYSTEM STIMULANT INDICATED FOR THE TREATMENT OF ATTENTION DEFICIT HYPERACTIVITY DISORDER (ADHD)
A PRODRUG OF DEXTROAMPHETAMINE
BLOCK THE REUPTAKE OF NOREPINEPHRINE AND DOPAMINE INTO THE PRESYNAPTIC NEURON AND INCREASE THE RELEASE OF THESE MONOAMINES INTO THE EXTRANEURONAL SPACE

ORAL

SOLUBILITY SOLUBLE IN WATER 792 MILLIGRAM / MILLILITER

MONOAMINE TRANSPORTER

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

7 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
METHAMPHETAMINE (is an active metabolite) (has an active metabolite)

METHAMPHETAMINENATURAL MOLECULE (link)


ATC N06BA03

NERVOUS SYSTEM
SYMPATHOMIMETIC AMINE
PSYCHOSTIMULANTS
TREATMENT OF ATTENTION DEFICIT DISORDER WITH HYPERACTIVITY
TREATMENT OF EXOGENOUS OBESITY
LEADS TO THE FORMATION OF REACTIVE OXYGEN SPECIES IN THE BRAIN

ORAL

F 67.2 PERCENT (PMID8104133)

VD 242 LITER (65 KILOGRAM)

PPB 15 PERCENT

Cl 17.1 LITER / HOUR (65 KILOGRAM)

HT 12.2 HOUR

DOPAMINE TRANSPORTER (DAT)
SEROTONINE TRANSPORTER

PDB 4XP6 (X-RAY STRUCTURE OF DROSOPHILA DOPAMINE TRANSPORTER BOUND TO PSYCHOSTIMULANT METHAMPHETAMINE)

LIGAND CODE = B40 (link to the list of PDB complexes)

Download experimental 3D coordinates of B40 with added hydrogens

MONOAMINE TRANSPORTER INHIBITOR CHEMBL2363064 MONOAMINE 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

8 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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