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
HYDROQUINONE

HYDROQUINONENATURAL MOLECULE (link)


ATC D11AX11

DERMATOLOGICAL
ANTIOXIDANT
DEPIGMENTOR
MAY INTERRUPT ONE OR MORE STEPS IN THE TYROSINE-TYROSINASE PATHWAY OF MELANIN SYNTHESIS

TOPICAL

Cmax 538.7 NANOMOLAR

SOLUBILITY FREELY SOLUBLE IN WATER

PDB 4QOP (STRUCTURE OF BACILLUS PUMILUS CATALASE WITH HYDROQUINONE BOUND.)

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

Download experimental 3D coordinates of HQE with added hydrogens

Carbonic anhydrase 14 UNIPROT Q9ULX7 CA14

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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