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
CEFTAROLINE (has an active metabolite)

CEFTAROLINE


ATC J01DI02

ANTIINFECTIVE
ANTIBIOTIC
ANTIBACTERIAL
CEPHALOSPORINS

INTRAVENOUS

Cmax 27.7 MICROMOLAR (600 MILLIGRAM)

VD 19.9 LITER (600 MILLIGRAM)

PPB 20 PERCENT

Cl 9.58 LITER / HOUR (600 MILLIGRAM)

HT 1.6 HOUR (600 MILLIGRAM)

SOLUBILITY WATER SOLUBLE PRODRUG OF CEFTAROLINE

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

BACTERIAL PENICILLIN-BINDING PROTEIN INHIBITOR CHEMBL2354204 BACTERIAL PENICILLIN-BINDING PROTEIN P02918 PENICILLIN-BINDING PROTEIN 1A BACTERIA ENZYME PROTEASE SERINE UNCLASSIFIEDANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank

2 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 UNCLASSIFIEDANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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