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
THIAMINE

THIAMINENATURAL MOLECULE (link)


ATC A11DA01

METABOLISM
ANTI-INFLAMMATORY AGENTS
VITAMIN B1

INJECTION INTRAVENOUS

Cmax 385 NANOMOLAR (PMID22305197)

Tmax 4.14 HOUR

SOLUBILITY FREELY SOLUBLE IN WATER

PDB 3MYU (MYCOPLASMA GENITALIUM MG289)

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

Download experimental 3D coordinates of VIB with added hydrogens

Heat shock protein HSP 90-alpha UNIPROT P07900 HSP90AA1

more at DrugCentral

EMA

ANSM (in French)

Inxight Drugs
Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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