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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2D Structure
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Physico-chemical Properties
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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
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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)

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.
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 »