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
CALCIPOTRIENE

CALCIPOTRIENE


ATC D05AX02
ATC D05AX52

DERMATOLOGICAL
TOPICAL TREATMENT ANTIPSORIATIC
SYNTHETIC ANALOG OF VITAMIN D3
AGONIST

TOPICAL

PPB 64 PERCENT

HT 5.5 HOUR

VITAMIN D3 RECEPTOR

PDB 1S19 (CRYSTAL STRUCTURE OF VDR LIGAND BINDING DOMAIN COMPLEXED TO CALCIPOTRIOL.)

LIGAND CODE = MC9 (link to the list of PDB complexes)

Download experimental 3D coordinates of MC9 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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