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
METHOTREXATE

METHOTREXATE


ATC L01BA01
ATC L04AX03

ANTINEOPLASTIC
FOLIC ACID ANTAGONISTS
IMMUNOSUPPRESSIVE AGENTS
NUCLEIC ACID SYNTHESIS INHIBITORS
ANTIMETABOLITES
TREATMENT OF SEVERE PSORIASIS AND ADULT RHEUMATOID ARTHRITIS
ANTIMALARIALS

ORAL INJECTION SUBCUTANEOUS INTRAVENOUS

Cmax 2.3 MICROMOLAR

Tmax 1.5 HOUR

F 60 PERCENT

VD 39 LITER (65 KILOGRAM)

PPB 50 PERCENT

Cl 8.2 LITER / HOUR (65 KILOGRAM)

HT 7.5 HOUR

DIHYDROFOLATE REDUCTASE

PDB 5X66 (HUMAN THYMIDYLATE SYNTHASE IN COMPLEX WITH DUMP AND METHOTREXATE)

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

Download experimental 3D coordinates of MTX with added hydrogens

DIHYDROFOLATE REDUCTASE INHIBITOR CHEMBL202 DIHYDROFOLATE REDUCTASE P00374 DIHYDROFOLATE REDUCTASE HOMO SAPIENS ENZYME REDUCTASEANSM (in French)

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ChEMBL
BindingDB
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