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
BETAINE

BETAINE


ATC A16AA06
ATC A09AB02

METABOLISM
NUTRIENT
ANTIARTERIOSCLEROTIC
HYPOLIPAEMIC
HEPATOPROTECTANT
TREATMENT OF HOMOCYSTINURIA TO DECREASE ELEVATED HOMOCYSTEINE
ACTS AS A METHYL GROUP DONOR IN THE REMETHYLATION OF HOMOCYSTEINE TO METHIONINE IN PATIENTS WITH HOMOCYSTINURIA BLOOD LEVELS

ORAL

SOLUBILITY SOLUBLE IN WATER

PDB 5C2W (KUENENIA STUTTGARTIENSIS HYDRAZINE SYNTHASE PRESSURIZED WITH 20 BAR XENON)

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

Download experimental 3D coordinates of BET with added hydrogens

BETAINE-HOMOCYSTEINE S-METHYLTRANSFERASE SUBSTRATE CHEMBL3391661 BETAINE-HOMOCYSTEINE S-METHYLTRANSFERASE Q93088 BETAINEANSM (in French)

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