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 the equation t1/2 = VD / Cl * 0.693 was usedPrimary Target and PDB code of Protein-Drug complexTargets from DrugCentral Links
XANOMELINE

XANOMELINE

NERVOUS SYSTEM
MUSCARINIC AGONIST
TREATMENT OF SCHIZOPHRENIA

ORAL

Tmax 2 HOUR

VD 10800 LITER

PPB 95 PERCENT

Cl 1950 LITER / HOUR

HT 5 HOUR

SOLUBILITY HIGHLY SOLUBLE IN WATER

M1 MUSCARINIC ACETYLCHOLINE RECEPTORS
M4 MUSCARINIC ACETYLCHOLINE RECEPTORS

PDB 8FX5 (HUMAN M4 MUSCARINIC ACETYLCHOLINE RECEPTOR COMPLEX WITH GI1 AND XANOMELINE)

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

Download experimental 3D coordinates of XNO with added hydrogens

Muscarinic acetylcholine receptor M1 UNIPROT P11229 ACM1_HUMAN -- Muscarinic acetylcholine receptor M4 UNIPROT P08173 ACM4_HUMAN

more at DrugCentral

EMA

ANSM (in French)

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Drugs.com

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SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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