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
NIACIN

NIACIN


ATC C04AC01
ATC C10BA01
ATC C10AD02
ATC C10AD52

CARDIOVASCULAR
VITAMIN B3
ANTILIPEMIC AGENTS
PARTIAL INHIBITION OF RELEASE OF FREE FATTY ACIDS FROM ADIPOSE TISSUE
INCREASED LIPOPROTEIN LIPASE ACTIVITY

ORAL

Cmax 146.3 MICROMOLAR

Tmax 5 HOUR

PPB 20 PERCENT

HT 0.56 HOUR

SOLUBILITY VERY SOLUBLE IN WATER

PDB 1ICV (THE STRUCTURE OF ESCHERICHIA COLI NITROREDUCTASE COMPLEXED WITH NICOTINIC ACID)

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

Download experimental 3D coordinates of NIO with added hydrogens

GPCR HCAR2_HUMAN AGONIST Q8TDS4ANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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