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
TIOCONAZOLE

TIOCONAZOLE


ATC D01AC07
ATC G01AF08

DERMATOLOGICALS
ANTIFUNGAL
LOCAL TREATMENT OF VULVOVAGINAL CANDIDIASIS (MONILIASIS)

TOPICAL VAGINAL CYTOCHROME P450 51

PDB 6H1L (STRUCTURE OF THE BM3 HEME DOMAIN IN COMPLEX WITH TIOCONAZOLE)

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

Download experimental 3D coordinates of FJQ with added hydrogens

CYTOCHROME P450 51 INHIBITOR CHEMBL1780 CYTOCHROME P450 51 P10613 LANOSTEROL 14-ALPHA DEMETHYLASE CANDIDA ALBICANS (STRAIN SC5314 / ATCC MYA-2876) (YEAST) ENZYME CYTOCHROME P450 CYP_51 CYP_51A CYP_51A1ANSM (in French)

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