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
PYRIMETHAMINE

PYRIMETHAMINE


ATC P01BD01
ATC P01BD51
ATC P01BF04

ANTIPARASITIC
ANTIMALARIAL
FOLIC ACID ANTAGONISTS

ORAL

Cmax 805 NANOMOLAR

Tmax 4 HOUR

VD 149.5 LITER (65 KILOGRAM)

PPB 90 PERCENT

Cl 0.2 LITER / HOUR (65 KILOGRAM)

HT 100 HOUR

DIHYDROFOLATE REDUCTASE

PDB 4KM0 (CRYSTAL STRUCTURE OF DIHYDROFOLATE REDUCTASE FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH PYRIMETHAMINE)

LIGAND CODE = CP6 (link to the list of PDB complexes)

Download experimental 3D coordinates of CP6 with added hydrogens

DIHYDROFOLATE REDUCTASE INHIBITOR CHEMBL1939 DIHYDROFOLATE REDUCTASE P13922 BIFUNCTIONAL DIHYDROFOLATE REDUCTASE-THYMIDYLATE SYNTHASE PLASMODIUM FALCIPARUM K1 ENZYME REDUCTASEANSM (in French)

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