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
CYCLOSERINE

CYCLOSERINENATURAL MOLECULE (link)


ATC J04AB01

ANTIINFECTIVES
TUBERCULOSTATIC
ANTIFUNGAL
ANTIBIOTIC
ANTIBACTERIAL
ANTIMETABOLITES
PEPTIDOGLYCAN BIOSYNTHESIS INHIBITOR
NMDA PARTIAL AGONIST

ORAL

Tmax 6 HOUR

HT 12 HOUR

SOLUBILITY SOLUBLE IN WATER

NMDA RECEPTOR
D-ALANINE-D-ALANINE LIGASE
ALANINE RACEMASE

PDB 1PB9 (CRYSTAL STRUCTURE OF THE NR1 LIGAND BINDING CORE IN COMPLEX WITH D-CYCLOSERINE AT 1.60 ANGSTROMS RESOLUTION)

LIGAND CODE = 4AX (link to the list of PDB complexes)

Download experimental 3D coordinates of 4AX with added hydrogens

D-ALANINEANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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