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
CICLOPIROX

CICLOPIROX


ATC D01AE14
ATC G01AX12

DERMATOLOGICALS
ANTIFUNGAL
CHELATION OF POLYVALENT CATIONS RESULTING IN THE INHIBITION OF THE METAL-DEPENDENT ENZYMES THAT ARE RESPONSIBLE FOR THE DEGRADATION OF PEROXIDES WITHIN THE FUNGAL CELL

TOPICAL

Cmax 386 NANOMOLAR

F 1.3 PERCENT

HT 1.7 HOUR

PDB 6J10 (CICLOPIROX INHIBITS HEPATITIS B VIRUS SECRETION BY BLOCKING CAPSID ASSEMBLY)

LIGAND CODE = B4O (link to the list of PDB complexes)

Download experimental 3D coordinates of B4O with added hydrogens

IRON CHELATING AGENT CHEMBL2363058 IRONANSM (in French)

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Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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