compound 101 [PMID: 21596927]   Click here for help

GtoPdb Ligand ID: 8437

Synonyms: cmpd101 | Takeda compound 101
PDB Ligand
Compound class: Synthetic organic
Comment: Compound 101 is an inhibitor of the beta adrenergic receptor kinase 1 (aka GRK2, gene symbol ADRBK1) and beta adrenergic receptor kinase 2 (aka GRK3, gene symbol ADRBK2) [3]. Compound 101 is one of the chemical structures covered by patent WO2007034846 A1 [1].
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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.

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View interactive charts of activity data across species

compound 101 [PMID: 21596927] is commercially available from our sponsors

2D Structure
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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.

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Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the CDK toolkit. 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.

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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 84.73
Molecular weight 466.17
XLogP 5.46
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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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.

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Canonical SMILES O=C(c1cccc(c1)NCc1nnc(n1C)c1ccncc1)NCc1ccccc1C(F)(F)F
Isomeric SMILES O=C(c1cccc(c1)NCc1nnc(n1C)c1ccncc1)NCc1ccccc1C(F)(F)F
InChI InChI=1S/C24H21F3N6O/c1-33-21(31-32-22(33)16-9-11-28-12-10-16)15-29-19-7-4-6-17(13-19)23(34)30-14-18-5-2-3-8-20(18)24(25,26)27/h2-13,29H,14-15H2,1H3,(H,30,34)
InChI Key WFOVEDJTASPCIR-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
Synonyms Click here for help
cmpd101 | Takeda compound 101
Database Links Click here for help
GtoPdb PubChem SID 252166647
PubChem CID 11677079
RCSB PDB Ligand QRW
Search Google for chemical match using the InChIKey WFOVEDJTASPCIR-UHFFFAOYSA-N
Search Google for chemicals with the same backbone WFOVEDJTASPCIR
UniChem Compound Search for chemical match using the InChIKey WFOVEDJTASPCIR-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey WFOVEDJTASPCIR-UHFFFAOYSA-N

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Tocris
CMPD101 (links to external site)
Cat. No. 5642