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
AMDINOCILLIN DISCONTINUED (is an active metabolite)

AMDINOCILLIN


ATC PIVMECILLINAM

ANTIINFECTIVES
ANTIBIOTIC
ANTIBACTERIAL
PENICILLINS
TREATMENT OF URINARY TRACT INFECTIONS

INJECTION

VD 24 LITER (65 KILOGRAM)

PPB 25 PERCENT

Cl 24 LITER / HOUR (65 KILOGRAM)

HT 1.1 HOUR

PENICILLIN-BINDING PROTEIN 2B

PDB 6TIX (CRYSTAL STRUCTURE OF PENICILLIN-BINDING PROTEIN 2 FROM YERSINIA PESTIS IN COMPLEX WITH MECILLINAM)

LIGAND CODE = DH4 (link to the list of PDB complexes)

Download experimental 3D coordinates of DH4 with added hydrogens

Peptidoglycan D,D-transpeptidase MrdA UNIPROT P0AD65 mrdA

more at DrugCentral

EMA

ANSM (in French)

Inxight Drugs
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
PIVMECILLINAM (has an active metabolite)

PIVMECILLINAM


ATC PIVMECILLINAM

ANTIINFECTIVES
PENICILLIN
ANTIBACTERIAL
TREATMENT OF URINARY TRACT INFECTIONS CAUSED BY ESCHERICHIA COLI , PROTEUS MIRABILIS AND STAPHYLOCOCCUS SAPROPHYTICUS
RAPIDLY HYDROLYZED TO MECILLINAM BY NON-SPECIFIC ESTERASES

ORAL PENICILLIN-BINDING PROTEIN 2B

Peptidoglycan D,D-transpeptidase MrdA UNIPROT P0AD65

more at DrugCentral

EMA

ANSM (in French)

Inxight Drugs
Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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