GtoPdb is requesting financial support from commercial users. Please see our sustainability page for more information.

naltriben   Click here for help

GtoPdb Ligand ID: 1640

Abbreviated name: NTB
Synonyms: naltrindole benzofuran
PDB Ligand
Compound class: Synthetic organic
Click here for help

Ligand Activity Visualisation Charts

These are box plot that provide a unique visualisation, summarising all the activity data for a ligand taken from ChEMBL and GtoPdb across multiple targets and species. Click on a plot to see the median, interquartile range, low and high data points. A value of zero indicates that no data are available. A separate chart is created for each target, and where possible the algorithm tries to merge ChEMBL and GtoPdb targets by matching them on name and UniProt accession, for each available species. However, please note that inconsistency in naming of targets may lead to data for the same target being reported across multiple charts.

✖

View interactive charts of activity data across species
2D Structure
Click here for help

2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

✖
Click here for structure editor
Physico-chemical Properties
Click here for help

Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/). All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

✖
Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 66.07
Molecular weight 415.18
XLogP 2.64
No. Lipinski's rules broken 0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
SMILES / InChI / InChIKey
Click here for help

SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

✖
Canonical SMILES Oc1ccc2c3c1OC1C43CCN(C(C2)C4(O)Cc2c1oc1c2cccc1)CC1CC1
Isomeric SMILES Oc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@]4(O)Cc2c1oc1c2cccc1)CC1CC1
InChI InChI=1S/C26H25NO4/c28-18-8-7-15-11-20-26(29)12-17-16-3-1-2-4-19(16)30-22(17)24-25(26,21(15)23(18)31-24)9-10-27(20)13-14-5-6-14/h1-4,7-8,14,20,24,28-29H,5-6,9-13H2/t20-,24+,25+,26-/m1/s1
InChI Key ZHVWWEYETMPAMX-IFKAHUTRSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

For advanced searching click here to open chemical structure editor

Similar Ligands Click here for help
BU10038
Click here for ligand page
Targets
μ receptor; NOP receptor
C6-Quino
Click here for ligand page
Targets
δ receptor
thebaine
Click here for ligand page
Targets
μ receptor
SRI22141
Click here for ligand page
Targets
δ receptor; μ receptor
oxycodegol
Click here for ligand page
Targets
δ receptor; μ receptor
NFP
Click here for ligand page
Targets
δ receptor; κ receptor; μ receptor
MP1104
Click here for ligand page
Targets
κ receptor
BU08028
Click here for ligand page
Targets
δ receptor; κ receptor; μ receptor; NOP receptor
naldemedine
Click here for ligand page
Targets
δ receptor; μ receptor
pholcodine
Click here for ligand page
diamorphine
Click here for ligand page
dihydrocodeine
Click here for ligand page
methylnaltrexone
Click here for ligand page
Targets
δ receptor; κ receptor; μ receptor
naloxegol
Click here for ligand page
oxymorphone
Click here for ligand page
oxycodone
Click here for ligand page
hydromorphone
Click here for ligand page
Targets
δ receptor; κ receptor; μ receptor
hydrocodone
Click here for ligand page
Targets
κ receptor; μ receptor
nalorphine
Click here for ligand page
Targets
δ receptor; κ receptor; μ receptor
[3H]naltrindole
Click here for ligand page
Targets
δ receptor
[3H]naltriben
Click here for ligand page
Targets
δ receptor
naloxonazine
Click here for ligand page
Targets
μ receptor
[3H]naloxone
Click here for ligand page
Targets
μ receptor
codeine
Click here for ligand page
Targets
μ receptor; CYP3A4
buprenorphine
Click here for ligand page
Targets
κ receptor; μ receptor
5'-guanidinonaltrindole
Click here for ligand page
Targets
κ receptor
(+)-naloxone
Click here for ligand page
Targets
κ receptor
naloxone benzoylhydrazone
Click here for ligand page
Targets
κ receptor; μ receptor
nalbuphine
Click here for ligand page
Targets
δ receptor; κ receptor; μ receptor
nalfurafine
Click here for ligand page
Targets
κ receptor
nor-binaltorphimine
Click here for ligand page
Targets
δ receptor; κ receptor; μ receptor
naltrindole
Click here for ligand page
Targets
δ receptor; κ receptor; μ receptor
naltrexone
Click here for ligand page
Targets
δ receptor; κ receptor; μ receptor
naloxone
Click here for ligand page
Targets
δ receptor; κ receptor; μ receptor
BNTX
Click here for ligand page
Targets
δ receptor; κ receptor; μ receptor
β-FNA
Click here for ligand page
Targets
δ receptor; κ receptor; μ receptor
normorphine
Click here for ligand page
Targets
δ receptor; κ receptor; μ receptor
nalmefene
Click here for ligand page
Targets
δ receptor; κ receptor; μ receptor
morphine
Click here for ligand page
Targets
δ receptor; κ receptor; μ receptor
etorphine
Click here for ligand page
Targets
δ receptor; κ receptor; μ receptor
diprenorphine
Click here for ligand page
Targets
δ receptor; κ receptor; μ receptor
dihydromorphine
Click here for ligand page
Targets
δ receptor; κ receptor; μ receptor
[3H]diprenorphine
Click here for ligand page
Targets
δ receptor; κ receptor; μ receptor