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
MAFENIDE

MAFENIDE


ATC D06BA03

DERMATOLOGICALS
ANTIBACTERIAL
SULFONAMIDES
ANTIBIOTIC

TOPICAL

Cmax 1.06 MILLIMOLAR (77 GRAM)

Tmax 2 HOUR

SOLUBILITY SOLUBLE IN WATER

CARBONIC ANHYDRASE (SECONDARY )

PDB 5JNC (CRYSTAL STRUCTURE FOR THE COMPLEX OF HUMAN CARBONIC ANHYDRASE IV AND 4-AMINOMETHYLBENZENE SULFONAMIDE)

LIGAND CODE = 6LH (link to the list of PDB complexes)

Download experimental 3D coordinates of 6LH with added hydrogens

BACTERIAL DIHYDROPTEROATE SYNTHASE INHIBITOR CHEMBL2364668 BACTERIAL DIHYDROPTEROATE SYNTHASE P0AC13 DIHYDROPTEROATE SYNTHASE BACTERIA ENZYME TRANSFERASEANSM (in French)

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SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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