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
ENALAPRIL (has an active metabolite)

ENALAPRIL


ATC C09AA02
ATC C09BA02
ATC C09BB02
ATC C09BB06

CARDIOVASCULAR
ANTIHYPERTENSIVE
ANGIOTENSIN-CONVERTING ENZYME INHIBITORS

ORAL

F 60 PERCENT

ANGIOTENSIN-CONVERTING ENZYME

Angiotensin-converting enzyme UNIPROT P12821 ACE

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
ENALAPRILAT (is an active metabolite)

ENALAPRILAT


ATC C09AA02

CARDIOVASCULAR
ANTIHYPERTENSIVE
ANGIOTENSIN-CONVERTING ENZYME INHIBITORS

INJECTION

VD 24.7 LITER (65 KILOGRAM)

PPB 38 PERCENT

Cl 6.2 LITER / HOUR (65 KILOGRAM)

HT 11 HOUR

SOLUBILITY SPARINGLY SOLUBLE IN WATER

ANGIOTENSIN-CONVERTING ENZYME (ACE)

PDB 1UZE (COMPLEX OF THE ANTI-HYPERTENSIVE DRUG ENALAPRILAT AND THE HUMAN TESTICULAR ANGIOTENSIN I-CONVERTING ENZYME)

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

Download experimental 3D coordinates of EAL with added hydrogens

Angiotensin-converting enzyme UNIPROT P12821 ACE

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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