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
HYDROXYUREA

HYDROXYUREA


ATC L01XX05

ANTINEOPLASTIC
ANTISICKLING AGENTS (SICKLE CELL DISEASE)
NUCLEIC ACID SYNTHESIS INHIBITORS
INHIBITION OF DNA SYNTHESIS BY ACTING AS A RIBONUCLEOTIDE REDUCTASE INHIBITOR

ORAL

Tmax 2.5 HOUR

VD 40 LITER

PPB 0 PERCENT

Cl 5.8 LITER / HOUR (65 KILOGRAM)

HT 3.4 HOUR

RIBONUCLEOSIDE REDUCTASE

PDB 3UB9 (PERIPLASMIC PORTION OF THE HELICOBACTER PYLORI CHEMORECEPTOR TLPB WITH HYDROXYUREA BOUND)

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

Download experimental 3D coordinates of NHY with added hydrogens

Ribonucleoside-diphosphate reductase large subunit UNIPROT P23921 RRM1 -- Ribonucleoside-diphosphate reductase subunit M2 UNIPROT P31350 RRM2

more at DrugCentral

EMA

ANSM (in French)

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SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
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