All entries of the NR-DBIND are associated to a binding affinity value extracted from the litterature. When available, activity information is included.

• The percentage activity: compared to IC50, this value helps discriminating between the different activity profiles (see figure below). This information is available for 3626 interactions (set All - percentage activity). Of note, the percentage of activity is measured relatively to a known reference compound. As a consequence, this value is not normalized and no standards have been (can be) established to discriminate an agonist from a partial agonist. In the NR-DBIND, raw data are supplied so that the user can apply its own definition. We also propose our own classification applying the following criteria :
  • agonist: >= 75% %act in agonist test
  • partial agonist (partial antagonist): > 25% & < 75% %act in agonist or antagonist test
  • antagonist: >= 75% in antagonist test
  • inverse agonist: < -25% %activity in agonist test

Other Cases:
• When only EC50 or IC50 data is available, the interaction is annotated "agonist" or "antagonist"

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
CHEMBLID	CHEMBL identifier
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