Nuclear Receptors DataBase Including Negative Data
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All entries of the NR-DBIND are associated to a binding affinity value extracted from the litterature. When available, activity information is included.
Agonist John Atack, Hilde Lavreysen in Encyclopedia of Psychopharmacology (2010)
Partial agonist Anne Jackson in Encyclopedia of Psychopharmacology (2010)
Antagonist Arthur Christopoulos, Gregory D. Stewart, Patrick M. Sexton in Encyclopedia of Psychopharmacology (2010)
Inverse agonist Gregory D. Stewart, Patrick M. Sexton, Arthur Christopoulos in Encyclopedia of Psychopharmacology (2010)
Descriptor definiton
ID Unique ligand identifier
pubmed_ID PubMed identifier
cpd_key Compound key as referred in the reference paper
protein Protein abbreviation
organism Organism
IUPAC International Union of Pure and Applied Chemistry chemical nomenclature
Agonist_assay Agonist assay performed
Antagonist_assay Antagonist assay performed
Binding_assay Binding assay performed
Binding_assay_value Raw binding assay value
Activity Percentage activity as compared to a reference
type_activity_test Nature of the test performed for percetage activity measurement
ag_type Type of agonist activity measured (pIC50, pKi)
ag_eq >, = or <
ag_val Agonist activity value
ag_unit Agonist activity unit
antag_type Type of antagonist activity measured (pIC50, pKi)
antag_eq >, = or <
antag_val Antagonist activity value
antag_unit Antagonist activity unit
binding_eq >, = or <
p_binding_value Binding value in logarythmic scale
p_binding_type Binding value type (pKi, pIC50 or RBA (Relative Binding Affinity))
binder_nonbinder Binder (pValue < 7), margin (7 <= pValue < 5), non binder (5 < = pValue)
binding_assay_type Type of binding assay performed (homogenised)
canonical_smile Canonical smile
activity_val Percentage activity if measured
HAMW Heavy Atom Molecular Weight
MW All Atom Molecular Weight
numHdon Number of hydrogen donor(s)
numHacc Number of hydrogen acceptor(s)
rotabonds Number of rotatable bonds
ArRings Number of aromatic rings
logP logP
TPSA Topological Polar Surface Area
BM Bemis Murcko scaffold
IEC50_based_annotation Activity annotation deduced from pIC50 or pEC50 values in the corresponding paper
perc_based_annotation Activity annotation deduced from percentage activity values in the corresponding paper
transfered_IEC50_annot All activity annotation(s) deduced from pIC50 or pEC50 for a unique protein/ligand interaction pair
transfered_perc_annot All activity annotation(s) deduced from percentage activity for a unique protein/ligand interaction pair
Bmcluster Bemis Murcko cluster