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
BEROTRALSTAT

BEROTRALSTAT


ATC B06AC06

CARDIOVASCULAR
INDICATED FOR PROPHYLAXIS TO PREVENT ATTACKS OF HEREDITARY ANGIOEDEMA (HAE)
PLASMA KALLIKREIN PROTEASE INHIBITOR

ORAL

Cmax 280.8 NANOMOLAR

Tmax 5 HOUR

PPB 99 PERCENT

HT 93 HOUR

SOLUBILITY SOLUBLE IN WATER IF PH LESS THAN 4.5

KALLIKREIN

PDB 7N7X (CRYSTAL STRUCTURE OF BCX7353(ORLADEYO) IN COMPLEX WITH HUMAN PLASMA KALLIKREIN SERINE PROTEASE DOMAIN AT 2.1 ANGSTROM RESOLUTION)

LIGAND CODE = 0RI (link to the list of PDB complexes)

Download experimental 3D coordinates of 0RI with added hydrogens

Plasma kallikrein UNIPROT P03952 KLKB1

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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