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
M CEFTAROLINE (is an active metabolite)

CEFTAROLINE


ATC J01DI02

ANTIINFECTIVE
ANTIBIOTIC
ANTIBACTERIAL
CEPHALOSPORINS

- PENICILLIN-BINDING PROTEIN 1B
PENICILLIN-BINDING PROTEIN 1A
PENICILLIN-BINDING PROTEIN 2A

PDB 3ZG0 (CRYSTAL STRUCTURE OF CEFTAROLINE ACYL-PBP2A FROM MRSA WITH NON- COVALENTLY BOUND CEFTAROLINE AND MURAMIC ACID AT ALLOSTERIC SITE OBTAINED BY COCRYSTALLIZATION)

LIGAND CODE = 1W8 (link to the list of PDB complexes)

Download experimental 3D coordinates of 1W8 with added hydrogens

BACTERIAL PENICILLIN-BINDING PROTEIN INHIBITOR CHEMBL2354204 BACTERIAL PENICILLIN-BINDING PROTEIN P02918 PENICILLIN-BINDING PROTEIN 1A BACTERIA ENZYME PROTEASE SERINE UNCLASSIFIEDEMA

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SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
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