BMS-345541   Click here for help

GtoPdb Ligand ID: 5669

Synonyms: BMS 345541 | BMS345541
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: BMS-345541 is a selective allosteric inhibitor of both subunits (IKK-alpha and IKK-beta) of IκB kinase (IKK) [1]. Has anti-inflammatory activity.
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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
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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Click here for structure editor
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 4
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 68.24
Molecular weight 255.15
XLogP 2.15
No. Lipinski's rules broken 0
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 NCCNc1nc2ccc(cc2n2c1ncc2C)C
Isomeric SMILES NCCNc1nc2ccc(cc2n2c1ncc2C)C
InChI InChI=1S/C14H17N5/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18)
InChI Key PSPFQEBFYXJZEV-UHFFFAOYSA-N

Large-scale screening data

DiscoveRx KINOMEscan® screen Click here for help
A screen of 72 inhibitors against 456 human kinases. Quantitative data were derived using DiscoveRx KINOMEscan® platform.
http://www.discoverx.com/services/drug-discovery-development-services/kinase-profiling/kinomescan
Reference: 2-3
Key to terms and symbols Click column headers to sort
Target Name in screen Sp. Type Action Value Parameter
inhibitor of nuclear factor kappa B kinase subunit beta IKK-beta Hs Inhibitor Inhibition 6.9 pKd
mitogen-activated protein kinase kinase kinase 19 YSK4 Hs Inhibitor Inhibition 6.6 pKd
cyclin dependent kinase 11A CDC2L2 Hs Inhibitor Inhibition 6.4 pKd
cyclin dependent kinase 11B CDC2L1 Hs Inhibitor Inhibition 6.4 pKd
mitogen-activated protein kinase 7 ERK5 Hs Inhibitor Inhibition 6.2 pKd
cyclin dependent kinase 7 CDK7 Hs Inhibitor Inhibition 6.2 pKd
myosin light chain kinase family member 4 MYLK4 Hs Inhibitor Inhibition 6.2 pKd
cyclin dependent kinase 13 CDC2L5 Hs Inhibitor Inhibition 6.1 pKd
cyclin dependent kinase 16 PCTK1 Hs Inhibitor Inhibition 6.1 pKd
endoplasmic reticulum to nucleus signaling 1 ERN1 Hs Inhibitor Inhibition 6.0 pKd
Displaying the top 10 targets  View all targets in screen »