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
ISAVUCONAZOLE (is an active metabolite)

ISAVUCONAZOLE


ATC J02AC05

ANTIINFECTIVES
AN AZOLE ANTIFUNGAL
TREATMENT OF INVASIVE ASPERGILLOSIS AND MUCORMYCOSIS

-

Cmax 27.9 MICROMOLAR

Tmax 2.5 HOUR

F 98 PERCENT

VD 450 LITER

PPB 99 PERCENT

Cl 2.4 LITER / HOUR (EQN)

HT 130 HOUR

LANOSTEROL 14 ALPHA-DEMETHYLASE (CYTOCHROME P450 P-45014DM PMID26598096)

PDB 6UX0 (ISAVUCONAZOLE BOUND COMPLEX OF ACANTHAMOEBA CASTELLANII CYP51)

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

Download experimental 3D coordinates of QKM with added hydrogens

LANOSTEROL 14-ALPHA DEMETHYLASE INHIBITOR CHEMBL3390825 LANOSTEROL 14-ALPHA DEMETHYLASE A0A0A1P6P0 MUCORALES ENZYME CYTOCHROME P450 CYP_51 CYP_51A CYP_51A1ANSM (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
ISAVUCONAZONIUM (has an active metabolite)

ISAVUCONAZONIUM


ATC J02AC05

ANTIINFECTIVES
AN AZOLE ANTIFUNGAL
TREATMENT OF INVASIVE ASPERGILLOSIS AND MUCORMYCOSIS

ORAL INTRAVENOUS LANOSTEROL 14 ALPHA-DEMETHYLASE (CYTOCHROME P450 P-45014DM PMID26598096)

LANOSTEROL 14-ALPHA DEMETHYLASE INHIBITOR CHEMBL3390825 LANOSTEROL 14-ALPHA DEMETHYLASE A0A0A1P6P0 MUCORALES ENZYME CYTOCHROME P450 CYP_51 CYP_51A CYP_51A1ANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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