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
DOXEPIN (has an active metabolite)

DOXEPIN


ATC D04AX01
ATC N06AA12

NERVOUS SYSTEM
ANTIDEPRESSANT
ANTI-ANXIETY AGENTS
TRICYCLIC PSYCHOTHERAPEUTIC AGENT
ANTI-PRURITIC
HISTAMINE RECEPTOR ANTAGONIST
TREATMENT OF INSOMNIA

ORAL TOPICAL

Cmax 168 NANOMOLAR

Tmax 3.5 HOUR

VD 11930 LITER

PPB 80 PERCENT

Cl 540 LITER / HOUR (EQN)

HT 15.3 HOUR

SOLUBILITY READILY SOLUBLE IN WATER

HISTAMINE H2 RECEPTOR
HISTAMINE H1 RECEPTOR

PDB 3RZE (STRUCTURE OF THE HUMAN HISTAMINE H1 RECEPTOR IN COMPLEX WITH DOXEPIN)

LIGAND CODE = D7V (link to the list of PDB complexes)

Download experimental 3D coordinates of D7V with added hydrogens

Sodium-dependent noradrenaline transporter UNIPROT P23975 SLC6A2 -- Histamine H1 receptor UNIPROT P35367 HRH1

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 DOXEPIN (is an active metabolite)

DOXEPIN


ATC D04AX01
ATC N06AA12

NERVOUS SYSTEM
ANTIDEPRESSANT
ANTI-ANXIETY AGENTS
TRICYCLIC PSYCHOTHERAPEUTIC AGENT
ANTI-PRURITIC
HISTAMINE RECEPTOR ANTAGONIST

-

HT 31 HOUR

HISTAMINE H2 RECEPTOR
HISTAMINE H1 RECEPTOR

Sodium-dependent noradrenaline transporter UNIPROT P23975 SLC6A2 -- Histamine H1 receptor UNIPROT P35367 HRH1

more at DrugCentral

EMA

ANSM (in French)

Inxight Drugs
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
M DOXEPIN (is an active metabolite)

DOXEPIN


ATC D04AX01
ATC N06AA12

NERVOUS SYSTEM
ANTIDEPRESSANT
ANTI-ANXIETY AGENTS
TRICYCLIC PSYCHOTHERAPEUTIC AGENT
ANTI-PRURITIC
HISTAMINE RECEPTOR ANTAGONIST

-

HT 31 HOUR

HISTAMINE H2 RECEPTOR
HISTAMINE H1 RECEPTOR

Sodium-dependent noradrenaline transporter UNIPROT P23975 SLC6A2 -- Histamine H1 receptor UNIPROT P35367 HRH1

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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