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
CALCITRIOL (is an active metabolite)

CALCITRIOL


ATC A11CC04
ATC D05AX03

METABOLISM
ANTIHYPOCALCEMIC AGENTS
BONE DENSITY CONSERVATION AGENTS
VITAMINS (VITAMIN D)

ORAL INJECTION TOPICAL

Cmax 0.14 NANOMOLAR

Tmax 4.5 HOUR

PPB 99.9 PERCENT

HT 6.5 HOUR

SOLUBILITY PRACTICALLY INSOLUBLE IN WATER

VITAMIN D3 RECEPTOR

PDB 1DB1 (CRYSTAL STRUCTURE OF THE NUCLEAR RECEPTOR FOR VITAMIN D COMPLEXED TO VITAMIN D)

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

Download experimental 3D coordinates of VDX with added hydrogens

VITAMIN D RECEPTOR AGONIST CHEMBL1977 VITAMIN D RECEPTOR P11473 VITAMIN D3 RECEPTOR HOMO SAPIENS TRANSCRIPTION FACTOR NUCLEAR RECEPTOR NR1 NR1I NR1I1ANSM (in French)

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