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
CINACALCET

CINACALCET


ATC H05BX01

HORMONES
CALCIMIMETICS
TREATMENT OF PARATHYROID CARCINOMA OR PRIMARY HYPERPARATHYROIDISM
BIAISING ALLOSTERIC MODULATOR (PREFERENTIAL EFFECT ON MEMBRANE RUFFLING VERSUS CALCIUM OR MAPK)

ORAL

Tmax 4 HOUR

VD 1000 LITER

PPB 95 PERCENT

Cl 19.8 LITER / HOUR (EQN)

HT 35 HOUR

SOLUBILITY SLIGHTLY SOLUBLE IN WATER

EXTRACELLULAR CALCIUM-SENSING RECEPTOR

PDB 7M3F (ASYMMETRIC ACTIVATION OF THE CALCIUM SENSING RECEPTOR HOMODIMER)

LIGAND CODE = YP4 (link to the list of PDB complexes)

Download experimental 3D coordinates of YP4 with added hydrogens

CALCIUM SENSING RECEPTOR POSITIVE ALLOSTERIC MODULATOR CHEMBL1878 CALCIUM SENSING RECEPTOR P41180 EXTRACELLULAR CALCIUM-SENSING RECEPTOR HOMO SAPIENS MEMBRANE RECEPTOR 7TM3 ION CALCIUM SENSING RECEPTOR CALCIUM SENSING RECEPTORANSM (in French)

Dailymed
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SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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