Cheminformatic Tools and Databases for Pharmacology

session 70857 - Total of 2 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
LOVASTATIN (has an active metabolite)

LOVASTATINNATURAL MOLECULE (link)


ATC C10AA02
ATC C10BA01

CARDIOVASCULAR
HYPOLIPIDEMIC
ANTICHOLESTEREMIC AGENTS
HYDROXYMETHYLGLUTARYL-COA (HMG-COA) REDUCTASE INHIBITORS

ORAL

Cmax 19.3 NANOMOLAR

Tmax 2 HOUR

F 30 PERCENT

PPB 95 PERCENT

HT 4.5 HOUR

SOLUBILITY INSOLUBLE IN WATER

3-HYDROXY-3-METHYLGLUTARYL-COENZYME A REDUCTASE

PDB 1CQP (CRYSTAL STRUCTURE ANALYSIS OF THE COMPLEX LFA-1 (CD11A) I-DOMAIN / LOVASTATIN AT 2.6 A RESOLUTION)

LIGAND CODE = 803 (link to the list of PDB complexes)

Download experimental 3D coordinates of 803 with added hydrogens

HMG-COA REDUCTASE INHIBITOR CHEMBL402 HMG-COA REDUCTASE P04035 3-HYDROXY-3-METHYLGLUTARYL-COENZYME A REDUCTASE HOMO SAPIENS ENZYME REDUCTASEANSM (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
M LOVASTATIN (is an active metabolite)

LOVASTATIN


ATC C10AA02
ATC C10BA01

CARDIOVASCULAR
HYPOLIPIDEMIC
ANTICHOLESTEREMIC AGENTS
HYDROXYMETHYLGLUTARYL-COA (HMG-COA) REDUCTASE INHIBITORS

-

Cmax 28.1 NANOMOLAR

Tmax 3 HOUR

VD 56.5 LITER (65 KILOGRAM)

PPB 95 PERCENT

Cl 28 LITER / HOUR (65 KILOGRAM)

HT 1.4 HOUR

3-HYDROXY-3-METHYLGLUTARYL-COENZYME A REDUCTASE

PDB 3HLG (SIMVASTATIN SYNTHASE (LOVD), FROM ASPERGILLUS TERREUS, S5 MUTANT, S76A MUTANT, COMPLEX WITH LOVASTATIN)

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

Download experimental 3D coordinates of LVA with added hydrogens

HMG-COA REDUCTASE INHIBITOR CHEMBL402 HMG-COA REDUCTASE P04035 3-HYDROXY-3-METHYLGLUTARYL-COENZYME A REDUCTASE HOMO SAPIENS ENZYME REDUCTASEANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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