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
VORINOSTAT

VORINOSTAT


ATC L01XX38

ANTINEOPLASTIC AGENTS
HISTONE DEACETYLASES HDAC1, HDAC2 AND HDAC3 ( I) AND HDAC6 ( II) AT NANOMOLAR CONCENTRATIONS (IC50<86 NM)

ORAL

Cmax 1.2 MICROMOLAR

Tmax 4 HOUR

VD 32.5 LITER (65 KILOGRAM)

PPB 71 PERCENT

Cl 109 LITER / HOUR (65 KILOGRAM)

HT 2 HOUR

SOLUBILITY SLIGHTLY SOLUBLE IN WATER

HISTONE DEACETYLASE

PDB 4QA2 (CRYSTAL STRUCTURE OF I243N HDAC8 IN COMPLEX WITH SAHA)

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

Download experimental 3D coordinates of SHH with added hydrogens

HISTONE DEACETYLASE 3 INHIBITOR CHEMBL1829 HISTONE DEACETYLASE 3 O15379 HISTONE DEACETYLASE 3 HOMO SAPIENS EPIGENETIC REGULATOR ERASER HDAC HDAC CLASS IANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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