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
TRIMETHOPRIM

TRIMETHOPRIM


ATC J01EA01
ATC J04AM08
ATC J01EE02
ATC J01EE05
ATC J01EE07
ATC J01EE01
ATC J01EE03
ATC J01EE04

ANTIINFECTIVES
ANTIBIOTIC
ANTIBACTERIAL
ANTIMALARIALS
FOLIC ACID ANTAGONISTS

ORAL INJECTION OPHTHALMIC

Cmax 3.44 MICROMOLAR

Tmax 2.5 HOUR

VD 97.5 LITER (65 KILOGRAM)

PPB 44 PERCENT

Cl 8.1 LITER / HOUR (65 KILOGRAM)

HT 9 HOUR

DIHYDROFOLATE REDUCTASE

PDB 3FRB (S. AUREUS F98Y DHFR COMPLEXED WITH TMP)

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

Download experimental 3D coordinates of TOP with added hydrogens

BACTERIAL DIHYDROFOLATE REDUCTASE INHIBITOR CHEMBL2364669 BACTERIAL DIHYDROFOLATE REDUCTASE P0ABQ4 DIHYDROFOLATE REDUCTASE BACTERIA ENZYME REDUCTASEANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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