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
ACETOHYDROXAMIC ACID

ACETOHYDROXAMIC ACID


ATC G04BX03

GENITO
UREASE INHIBITOR
TREATMENT OF INFETION-INDUCED URINARY STONES

ORAL

Tmax 0.625 HOUR

F 100 PERCENT

HT 7.5 HOUR (PMID649302)

SOLUBILITY HIGHLY SOLUBLE IN WATER

UREASE
MACROPHAGE METALLOELASTASE (MATRIX METALLOPROTEINASE-12 (MMP-12))

PDB 1Y93 (CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN MMP12 COMPLEXED WITH ACETOHYDROXAMIC ACID AT ATOMIC RESOLUTION)

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

Download experimental 3D coordinates of HAE with added hydrogens

UREASE SUBUNIT ALPHA P18314 UREASE SUBUNIT ALPHA ENTEROBACTER AEROGENES HYDROLASEANSM (in French)

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SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
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