title: ONRLDB--manually curated database of experimentally validated ligands for orphan nuclear receptors: insights into new drug discovery.
abstract: Orphan nuclear receptors are potential therapeutic targets. The Orphan Nuclear Receptor Ligand Binding Database (ONRLDB) is an interactive, comprehensive and manually curated database of small molecule ligands targeting orphan nuclear receptors. Currently, ONRLDB consists of ∼11,000 ligands, of which ∼6500 are unique. All entries include information for the ligand, such as EC50 and IC50, number of aromatic rings and rotatable bonds, XlogP, hydrogen donor and acceptor count, molecular weight (MW) and structure. ONRLDB is a cross-platform database, where either the cognate small molecule modulators of a receptor or the cognate receptors to a ligand can be searched. The database can be searched using three methods: text search, advanced search or similarity search. Substructure search, cataloguing tools, and clustering tools can be used to perform advanced analysis of the ligand based on chemical similarity fingerprints, hierarchical clustering, binning partition and multidimensional scaling. These tools, together with the Tree function provided, deliver an interactive platform and a comprehensive resource for identification of common and unique scaffolds. As demonstrated, ONRLDB is designed to allow selection of ligands based on various properties and for designing novel ligands or to improve the existing ones. Database URL: http://www.onrldb.org/.
authors.forename: Ravikanth
authors.initials: R
authors.lastname: Nanduri
authors.forename: Isha
authors.initials: I
authors.lastname: Bhutani
authors.forename: Arun Kumar
authors.initials: AK
authors.lastname: Somavarapu
authors.forename: Sahil
authors.initials: S
authors.lastname: Mahajan
authors.forename: Raman
authors.initials: R
authors.lastname: Parkesh
authors.forename: Pawan
authors.initials: P
authors.lastname: Gupta
mesh_terms: D016000:Cluster Analysis; D057225:Data Mining; D030562:Databases, Protein; D055808:Drug Discovery; D007249:Inflammation / Q000378:metabolism; D016247:Information Storage and Retrieval; D020407:Internet; D008024:Ligands; D000071518:Liver X Receptors; D057093:Orphan Nuclear Receptors / Q000378:metabolism*; D047495:PPAR gamma / Q000378:metabolism; D015262:Xenobiotics / Q000737:chemistry / Q000378:metabolism
chemical_list: D008024:Ligands; D000071518:Liver X Receptors; D057093:Orphan Nuclear Receptors; D047495:PPAR gamma; D015262:Xenobiotics