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BDBM50353046 CHEMBL1822525

SMILES: COc1cc(ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1)N1CCN(C[C@H](C)O)CC1

InChI Key: InChIKey=PYEVUJXYLLDVLP-GNLPSFAGNA-N

Data: 13 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 13 hits for monomerid = 50353046   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50353046
PNG
(CHEMBL1822525)
Show SMILES COc1cc(ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1)N1CCN(C[C@H](C)O)CC1
Show InChI InChI=1/C28H35N7O4S/c1-20(36)19-33-13-15-34(16-14-33)21-9-11-24(27(17-21)39-3)30-28-29-18-22-10-12-26(35(22)31-28)23-7-5-6-8-25(23)32(2)40(4,37)38/h5-12,17-18,20,36H,13-16,19H2,1-4H3,(H,30,31)/t20-/s2
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n/an/a 10n/an/an/an/an/an/a



Cephalon Inc

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human ALK cytoplasmic domain (1058-1620) expressed in Sf21 insect cells using GST-tagged human recombinant PLC-gamma/substra...


J Med Chem 55: 115-25 (2012)


Article DOI: 10.1021/jm2010767
BindingDB Entry DOI: 10.7270/Q2G73FV3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor/Nucleophosmin


(Homo sapiens (Human))
BDBM50353046
PNG
(CHEMBL1822525)
Show SMILES COc1cc(ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1)N1CCN(C[C@H](C)O)CC1
Show InChI InChI=1/C28H35N7O4S/c1-20(36)19-33-13-15-34(16-14-33)21-9-11-24(27(17-21)39-3)30-28-29-18-22-10-12-26(35(22)31-28)23-7-5-6-8-25(23)32(2)40(4,37)38/h5-12,17-18,20,36H,13-16,19H2,1-4H3,(H,30,31)/t20-/s2
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n/an/a 60n/an/an/an/an/an/a



Cephalon Inc

Curated by ChEMBL


Assay Description
Inhibition of human NPM-ALK phosphorylation using 4-MeUP substrate by cell based assay


J Med Chem 55: 115-25 (2012)


Article DOI: 10.1021/jm2010767
BindingDB Entry DOI: 10.7270/Q2G73FV3
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor/Nucleophosmin


(Homo sapiens (Human))
BDBM50353046
PNG
(CHEMBL1822525)
Show SMILES COc1cc(ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1)N1CCN(C[C@H](C)O)CC1
Show InChI InChI=1/C28H35N7O4S/c1-20(36)19-33-13-15-34(16-14-33)21-9-11-24(27(17-21)39-3)30-28-29-18-22-10-12-26(35(22)31-28)23-7-5-6-8-25(23)32(2)40(4,37)38/h5-12,17-18,20,36H,13-16,19H2,1-4H3,(H,30,31)/t20-/s2
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n/an/a 60n/an/an/an/an/an/a



Cephalon Inc

Curated by ChEMBL


Assay Description
Inhibition of NPM/ALK phosphorylation in human KARPAS299 cells by ELISA


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50353046
PNG
(CHEMBL1822525)
Show SMILES COc1cc(ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1)N1CCN(C[C@H](C)O)CC1
Show InChI InChI=1/C28H35N7O4S/c1-20(36)19-33-13-15-34(16-14-33)21-9-11-24(27(17-21)39-3)30-28-29-18-22-10-12-26(35(22)31-28)23-7-5-6-8-25(23)32(2)40(4,37)38/h5-12,17-18,20,36H,13-16,19H2,1-4H3,(H,30,31)/t20-/s2
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n/an/a 10n/an/an/an/an/an/a



Cephalon Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ALK assessed as phosphorylated product using PLC-gamma/GST substrate by modified ELISA method


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (Human))
BDBM50353046
PNG
(CHEMBL1822525)
Show SMILES COc1cc(ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1)N1CCN(C[C@H](C)O)CC1
Show InChI InChI=1/C28H35N7O4S/c1-20(36)19-33-13-15-34(16-14-33)21-9-11-24(27(17-21)39-3)30-28-29-18-22-10-12-26(35(22)31-28)23-7-5-6-8-25(23)32(2)40(4,37)38/h5-12,17-18,20,36H,13-16,19H2,1-4H3,(H,30,31)/t20-/s2
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n/an/a 1.14E+3n/an/an/an/an/an/a



Cephalon Inc

Curated by ChEMBL


Assay Description
Inhibition of IR


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50353046
PNG
(CHEMBL1822525)
Show SMILES COc1cc(ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1)N1CCN(C[C@H](C)O)CC1
Show InChI InChI=1/C28H35N7O4S/c1-20(36)19-33-13-15-34(16-14-33)21-9-11-24(27(17-21)39-3)30-28-29-18-22-10-12-26(35(22)31-28)23-7-5-6-8-25(23)32(2)40(4,37)38/h5-12,17-18,20,36H,13-16,19H2,1-4H3,(H,30,31)/t20-/s2
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n/an/a>1.20E+4n/an/an/an/an/an/a



Cephalon Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50353046
PNG
(CHEMBL1822525)
Show SMILES COc1cc(ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1)N1CCN(C[C@H](C)O)CC1
Show InChI InChI=1/C28H35N7O4S/c1-20(36)19-33-13-15-34(16-14-33)21-9-11-24(27(17-21)39-3)30-28-29-18-22-10-12-26(35(22)31-28)23-7-5-6-8-25(23)32(2)40(4,37)38/h5-12,17-18,20,36H,13-16,19H2,1-4H3,(H,30,31)/t20-/s2
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n/an/a 9n/an/an/an/an/an/a



Cephalon Inc

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged ALK expressed in SF21 insect cells using PLCgamma/GST as substrate after 15 mins by time-resolved fluorescence assay


Bioorg Med Chem Lett 21: 7325-30 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.032
BindingDB Entry DOI: 10.7270/Q2GT5NM2
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50353046
PNG
(CHEMBL1822525)
Show SMILES COc1cc(ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1)N1CCN(C[C@H](C)O)CC1
Show InChI InChI=1/C28H35N7O4S/c1-20(36)19-33-13-15-34(16-14-33)21-9-11-24(27(17-21)39-3)30-28-29-18-22-10-12-26(35(22)31-28)23-7-5-6-8-25(23)32(2)40(4,37)38/h5-12,17-18,20,36H,13-16,19H2,1-4H3,(H,30,31)/t20-/s2
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n/an/a>1.20E+4n/an/an/an/an/an/a



Cephalon Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50353046
PNG
(CHEMBL1822525)
Show SMILES COc1cc(ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1)N1CCN(C[C@H](C)O)CC1
Show InChI InChI=1/C28H35N7O4S/c1-20(36)19-33-13-15-34(16-14-33)21-9-11-24(27(17-21)39-3)30-28-29-18-22-10-12-26(35(22)31-28)23-7-5-6-8-25(23)32(2)40(4,37)38/h5-12,17-18,20,36H,13-16,19H2,1-4H3,(H,30,31)/t20-/s2
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n/an/a>1.20E+4n/an/an/an/an/an/a



Cephalon Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50353046
PNG
(CHEMBL1822525)
Show SMILES COc1cc(ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1)N1CCN(C[C@H](C)O)CC1
Show InChI InChI=1/C28H35N7O4S/c1-20(36)19-33-13-15-34(16-14-33)21-9-11-24(27(17-21)39-3)30-28-29-18-22-10-12-26(35(22)31-28)23-7-5-6-8-25(23)32(2)40(4,37)38/h5-12,17-18,20,36H,13-16,19H2,1-4H3,(H,30,31)/t20-/s2
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n/an/a>1.20E+4n/an/an/an/an/an/a



Cephalon Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50353046
PNG
(CHEMBL1822525)
Show SMILES COc1cc(ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1)N1CCN(C[C@H](C)O)CC1
Show InChI InChI=1/C28H35N7O4S/c1-20(36)19-33-13-15-34(16-14-33)21-9-11-24(27(17-21)39-3)30-28-29-18-22-10-12-26(35(22)31-28)23-7-5-6-8-25(23)32(2)40(4,37)38/h5-12,17-18,20,36H,13-16,19H2,1-4H3,(H,30,31)/t20-/s2
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n/an/a 9.10E+3n/an/an/an/an/an/a



Cephalon Inc

Curated by ChEMBL


Assay Description
Inhibition of human ERG channel by patch clamp assay


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50353046
PNG
(CHEMBL1822525)
Show SMILES COc1cc(ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1)N1CCN(C[C@H](C)O)CC1
Show InChI InChI=1/C28H35N7O4S/c1-20(36)19-33-13-15-34(16-14-33)21-9-11-24(27(17-21)39-3)30-28-29-18-22-10-12-26(35(22)31-28)23-7-5-6-8-25(23)32(2)40(4,37)38/h5-12,17-18,20,36H,13-16,19H2,1-4H3,(H,30,31)/t20-/s2
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n/an/a 379n/an/an/an/an/an/a



Cephalon Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant JAK2 using biotinyl-amino-hexanoyl-EQEDEPEGDYFEWLE-amide as substrate after 20 mins by fluorescence assay


Bioorg Med Chem Lett 21: 7325-30 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.032
BindingDB Entry DOI: 10.7270/Q2GT5NM2
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50353046
PNG
(CHEMBL1822525)
Show SMILES COc1cc(ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1)N1CCN(C[C@H](C)O)CC1
Show InChI InChI=1/C28H35N7O4S/c1-20(36)19-33-13-15-34(16-14-33)21-9-11-24(27(17-21)39-3)30-28-29-18-22-10-12-26(35(22)31-28)23-7-5-6-8-25(23)32(2)40(4,37)38/h5-12,17-18,20,36H,13-16,19H2,1-4H3,(H,30,31)/t20-/s2
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Cephalon Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


J Med Chem 54: 6328-41 (2011)


Article DOI: 10.1021/jm200758k
BindingDB Entry DOI: 10.7270/Q2VQ331F
More data for this
Ligand-Target Pair