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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 144.1
BDBM23450
Purchase
Wt: 213.2
BDBM27344
Purchase
Wt: 239.2
BDBM50162639
Wt: 181.2
BDBM50175238
Wt: 237.3
BDBM50175249
Wt: 232.2
BDBM50215486
Wt: 232.2
BDBM50215489
Wt: 242.2
BDBM50215496
Wt: 245.2
BDBM50215500
Wt: 245.2
BDBM50215507
Wt: 234.2
BDBM50215512
Wt: 231.2
BDBM50215514
Wt: 216.2
BDBM50215516
Purchase
Wt: 145.1
BDBM50240538
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Wt: 226.2
BDBM50304991
Displayed 1 to 15 (of 994 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 85 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cell division cycle 7-related protein kinase


(Homo sapiens (Human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a 1n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of Cdc7


J Med Chem 53: 7296-315 (2010)


Article DOI: 10.1021/jm100504d
BindingDB Entry DOI: 10.7270/Q24T6JM3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cdc7 Kinase


(Homo sapiens (human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a 10n/an/an/an/a7.925



Nerviano Medical Sciences Srl



Assay Description
The potency of the compound toward kinase activity was determined using a Dowex resin-based assay. The substrate was phosphorylated by kinase in the ...


J Med Chem 52: 293-307 (2009)


Article DOI: 10.1021/jm800977q
BindingDB Entry DOI: 10.7270/Q27W69JX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cdc7 Kinase


(Homo sapiens (human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a 10n/an/an/an/a7.925



Nerviano Medical Sciences Srl



Assay Description
The potency of the compound toward kinase activity was determined using a Dowex resin-based assay. The substrate was phosphorylated by kinase in the ...


J Med Chem 51: 487-501 (2008)


Article DOI: 10.1021/jm700956r
BindingDB Entry DOI: 10.7270/Q247485B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase)


(Homo sapiens (Human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a 10n/an/an/an/an/an/a



Nerviano Medical Sciences Oncology

Curated by ChEMBL


Assay Description
Inhibition of cdc7


Nat Chem Biol 4: 357-65 (2008)


Article DOI: 10.1038/nchembio.90
BindingDB Entry DOI: 10.7270/Q2DV1KVK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 9


(Homo sapiens (human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a 34n/an/an/an/an/an/a



Nerviano Medical Sciences Oncology

Curated by ChEMBL


Assay Description
Inhibition of cdk9


Nat Chem Biol 4: 357-65 (2008)


Article DOI: 10.1038/nchembio.90
BindingDB Entry DOI: 10.7270/Q2DV1KVK
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a 171n/an/an/an/a7.530



Pfizer



Assay Description
The phosphorylation of HSP27 peptide by MAPKAPK2 was measured using an anion exchange resin capture assay method. The reaction was carried out in rea...


J Med Chem 50: 2647-54 (2007)


Article DOI: 10.1021/jm0611004
BindingDB Entry DOI: 10.7270/Q2794313
More data for this
Ligand-Target Pair
MAP kinase-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a 171n/an/an/an/an/an/a



Spanish National Cancer Research Centre (CNIO)

Curated by ChEMBL


Assay Description
Inhibition of MNK2


J Med Chem 53: 6618-28 (2010)


Article DOI: 10.1021/jm1005513
BindingDB Entry DOI: 10.7270/Q2Z038CP
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a 220n/an/an/an/an/an/a



Nerviano Medical Sciences Oncology

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta


Nat Chem Biol 4: 357-65 (2008)


Article DOI: 10.1038/nchembio.90
BindingDB Entry DOI: 10.7270/Q2DV1KVK
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a 240n/an/an/an/an/an/a



Nerviano Medical Sciences Oncology

Curated by ChEMBL


Assay Description
Inhibition of cdk2


Nat Chem Biol 4: 357-65 (2008)


Article DOI: 10.1038/nchembio.90
BindingDB Entry DOI: 10.7270/Q2DV1KVK
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a 250n/an/an/an/an/an/a



Nerviano Medical Sciences Oncology

Curated by ChEMBL


Assay Description
Inhibition of cdk1


Nat Chem Biol 4: 357-65 (2008)


Article DOI: 10.1038/nchembio.90
BindingDB Entry DOI: 10.7270/Q2DV1KVK
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a 460n/an/an/an/an/an/a



Nerviano Medical Sciences Oncology

Curated by ChEMBL


Assay Description
Inhibition of cdk5


Nat Chem Biol 4: 357-65 (2008)


Article DOI: 10.1038/nchembio.90
BindingDB Entry DOI: 10.7270/Q2DV1KVK
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a 470n/an/an/an/an/an/a



Nerviano Medical Sciences Oncology

Curated by ChEMBL


Assay Description
Inhibition of Mk2


Nat Chem Biol 4: 357-65 (2008)


Article DOI: 10.1038/nchembio.90
BindingDB Entry DOI: 10.7270/Q2DV1KVK
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 5


(Homo sapiens (human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a 500n/an/an/an/a7.530



Pfizer



Assay Description
Compounds were evaluated as inhibitors of kinase by measuring their effect on kinase induced phosphorylation of substrate. IC50 values were reported ...


J Med Chem 50: 2647-54 (2007)


Article DOI: 10.1021/jm0611004
BindingDB Entry DOI: 10.7270/Q2794313
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (human))
BDBM50162639
PNG
(1,3-Diamino-9,9a-dihydro-4aH-xanthene-2-carbonitri...)
Show SMILES NC1=C(C#N)C(=N)CC2Oc3ccccc3CC12
Show InChI InChI=1S/C14H13N3O/c15-7-10-11(16)6-13-9(14(10)17)5-8-3-1-2-4-12(8)18-13/h1-4,9,13,16H,5-6,17H2
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n/an/a 560n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Concentration of 50% inhibition by compound towards mitogen activated protein kinase -activated protein kinase 2


Bioorg Med Chem Lett 15: 1587-90 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.067
BindingDB Entry DOI: 10.7270/Q2PC31WT
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a 980n/an/an/an/an/an/a



Nerviano Medical Sciences Oncology

Curated by ChEMBL


Assay Description
Inhibition of plk1


Nat Chem Biol 4: 357-65 (2008)


Article DOI: 10.1038/nchembio.90
BindingDB Entry DOI: 10.7270/Q2DV1KVK
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase CHK2


(Homo sapiens (Human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a 1.10E+3n/an/an/an/an/an/a



Nerviano Medical Sciences Oncology

Curated by ChEMBL


Assay Description
Inhibition of chk2


Nat Chem Biol 4: 357-65 (2008)


Article DOI: 10.1038/nchembio.90
BindingDB Entry DOI: 10.7270/Q2DV1KVK
More data for this
Ligand-Target Pair
Cyclooxygenase


(Bos taurus)
BDBM23450
PNG
(1-Naphthalenol | 1-Naphthol | CHEMBL122617 | Napht...)
Show SMILES Oc1cccc2ccccc12
Show InChI InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H
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n/an/a 2.00E+3n/an/an/an/an/an/a



E. I. du Pont de Nemours and Company, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of Prostaglandin G/H synthase in BSV cell line.


J Med Chem 33: 360-70 (1990)


Article DOI: 10.1021/jm00163a058
BindingDB Entry DOI: 10.7270/Q2513ZSJ
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 5


(Homo sapiens (human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a 2.34E+3n/an/an/an/an/an/a



Pfizer



Assay Description
Compounds were evaluated as inhibitors of kinase by measuring their effect on kinase induced phosphorylation of substrate. IC50 values were reported ...


J Med Chem 50: 2647-54 (2007)


Article DOI: 10.1021/jm0611004
BindingDB Entry DOI: 10.7270/Q2794313
More data for this
Ligand-Target Pair
MAP kinase-interacting serine/threonine-protein kinase 1


(Homo sapiens (human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a 2.67E+3n/an/an/an/an/an/a



Spanish National Cancer Research Centre (CNIO)

Curated by ChEMBL


Assay Description
Inhibition of MNK1


J Med Chem 53: 6618-28 (2010)


Article DOI: 10.1021/jm1005513
BindingDB Entry DOI: 10.7270/Q2Z038CP
More data for this
Ligand-Target Pair
MAP kinase-interacting serine/threonine-protein kinase 1


(Homo sapiens (human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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PubMed
n/an/a 2.67E+3n/an/an/an/an/an/a



Pfizer



Assay Description
Compounds were evaluated as inhibitors of kinase by measuring their effect on kinase induced phosphorylation of substrate. IC50 values were reported ...


J Med Chem 50: 2647-54 (2007)


Article DOI: 10.1021/jm0611004
BindingDB Entry DOI: 10.7270/Q2794313
More data for this
Ligand-Target Pair
NAD-dependent deacetylase sirtuin 1


(Homo sapiens (human))
BDBM50215507
PNG
(6-methoxy-2,3,4,9-tetrahydro-1H-carbazole-1-carbox...)
Show SMILES COc1ccc2[nH]c3C(CCCc3c2c1)C(O)=O
Show InChI InChI=1S/C14H15NO3/c1-18-8-5-6-12-11(7-8)9-3-2-4-10(14(16)17)13(9)15-12/h5-7,10,15H,2-4H2,1H3,(H,16,17)
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n/an/a 2.80E+3n/an/an/an/an/an/a



Guru Jambheshwar University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant SIRT1 (unknown origin) assessed as deacetylation activity using acetylated p53 as substrate measured after 2 hrs by Fluor d...


Eur J Med Chem 119: 45-69 (2016)


Article DOI: 10.1016/j.ejmech.2016.04.063
BindingDB Entry DOI: 10.7270/Q2VH5QTW
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 4


(Homo sapiens (human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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PubMed
n/an/a 3.01E+3n/an/an/an/an/an/a



Pfizer



Assay Description
Compounds were evaluated as inhibitors of kinase by measuring their effect on kinase induced phosphorylation of substrate. IC50 values were reported ...


J Med Chem 50: 2647-54 (2007)


Article DOI: 10.1021/jm0611004
BindingDB Entry DOI: 10.7270/Q2794313
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM23450
PNG
(1-Naphthalenol | 1-Naphthol | CHEMBL122617 | Napht...)
Show SMILES Oc1cccc2ccccc12
Show InChI InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H
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PubMed
n/an/a 3.20E+3n/an/an/an/an/an/a



University of Kuopio

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human cytochrome P450 1A2


J Med Chem 48: 3808-15 (2005)


Article DOI: 10.1021/jm0489713
BindingDB Entry DOI: 10.7270/Q2R2125K
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Rattus norvegicus)
BDBM23450
PNG
(1-Naphthalenol | 1-Naphthol | CHEMBL122617 | Napht...)
Show SMILES Oc1cccc2ccccc12
Show InChI InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H
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PubMed
n/an/a 3.60E+3n/an/an/an/an/an/a



E. I. du Pont de Nemours and Company, Inc.

Curated by ChEMBL


Assay Description
Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line


J Med Chem 33: 360-70 (1990)


Article DOI: 10.1021/jm00163a058
BindingDB Entry DOI: 10.7270/Q2513ZSJ
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (human))
BDBM50215489
PNG
(6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol...)
Show SMILES OC(=O)C1NCCc2c1[nH]c1ccc(O)cc21
Show InChI InChI=1S/C12H12N2O3/c15-6-1-2-9-8(5-6)7-3-4-13-11(12(16)17)10(7)14-9/h1-2,5,11,13-15H,3-4H2,(H,16,17)
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PubMed
n/an/a 4.50E+3n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of MK2


Bioorg Med Chem Lett 17: 4657-63 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.070
BindingDB Entry DOI: 10.7270/Q2PR7VPC
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Nerviano Medical Sciences Oncology

Curated by ChEMBL


Assay Description
Inhibition of Aurora-B


Nat Chem Biol 4: 357-65 (2008)


Article DOI: 10.1038/nchembio.90
BindingDB Entry DOI: 10.7270/Q2DV1KVK
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Nerviano Medical Sciences Oncology

Curated by ChEMBL


Assay Description
Inhibition of chk1


Nat Chem Biol 4: 357-65 (2008)


Article DOI: 10.1038/nchembio.90
BindingDB Entry DOI: 10.7270/Q2DV1KVK
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Nerviano Medical Sciences Oncology

Curated by ChEMBL


Assay Description
Inhibition of c-Abl


Nat Chem Biol 4: 357-65 (2008)


Article DOI: 10.1038/nchembio.90
BindingDB Entry DOI: 10.7270/Q2DV1KVK
More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Nerviano Medical Sciences Oncology

Curated by ChEMBL


Assay Description
Inhibition of AKT1


Nat Chem Biol 4: 357-65 (2008)


Article DOI: 10.1038/nchembio.90
BindingDB Entry DOI: 10.7270/Q2DV1KVK
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Nerviano Medical Sciences Oncology

Curated by ChEMBL


Assay Description
Inhibition of Alk


Nat Chem Biol 4: 357-65 (2008)


Article DOI: 10.1038/nchembio.90
BindingDB Entry DOI: 10.7270/Q2DV1KVK
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Nerviano Medical Sciences Oncology

Curated by ChEMBL


Assay Description
Inhibition of Aurora-A


Nat Chem Biol 4: 357-65 (2008)


Article DOI: 10.1038/nchembio.90
BindingDB Entry DOI: 10.7270/Q2DV1KVK
More data for this
Ligand-Target Pair
CDK7/Cyclin H/MNAT1


(Homo sapiens (human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Nerviano Medical Sciences Oncology

Curated by ChEMBL


Assay Description
Inhibition of Cdk7


Nat Chem Biol 4: 357-65 (2008)


Article DOI: 10.1038/nchembio.90
BindingDB Entry DOI: 10.7270/Q2DV1KVK
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Nerviano Medical Sciences Oncology

Curated by ChEMBL


Assay Description
Inhibition of ERK2


Nat Chem Biol 4: 357-65 (2008)


Article DOI: 10.1038/nchembio.90
BindingDB Entry DOI: 10.7270/Q2DV1KVK
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Nerviano Medical Sciences Oncology

Curated by ChEMBL


Assay Description
Inhibition of FGFR1


Nat Chem Biol 4: 357-65 (2008)


Article DOI: 10.1038/nchembio.90
BindingDB Entry DOI: 10.7270/Q2DV1KVK
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Nerviano Medical Sciences Oncology

Curated by ChEMBL


Assay Description
Inhibition of IKK2


Nat Chem Biol 4: 357-65 (2008)


Article DOI: 10.1038/nchembio.90
BindingDB Entry DOI: 10.7270/Q2DV1KVK
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Nerviano Medical Sciences Oncology

Curated by ChEMBL


Assay Description
Inhibition of IR


Nat Chem Biol 4: 357-65 (2008)


Article DOI: 10.1038/nchembio.90
BindingDB Entry DOI: 10.7270/Q2DV1KVK
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Nerviano Medical Sciences Oncology

Curated by ChEMBL


Assay Description
Inhibition of c-Kit


Nat Chem Biol 4: 357-65 (2008)


Article DOI: 10.1038/nchembio.90
BindingDB Entry DOI: 10.7270/Q2DV1KVK
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Nerviano Medical Sciences Oncology

Curated by ChEMBL


Assay Description
Inhibition of LCK


Nat Chem Biol 4: 357-65 (2008)


Article DOI: 10.1038/nchembio.90
BindingDB Entry DOI: 10.7270/Q2DV1KVK
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Nerviano Medical Sciences Oncology

Curated by ChEMBL


Assay Description
Inhibition of c-Met


Nat Chem Biol 4: 357-65 (2008)


Article DOI: 10.1038/nchembio.90
BindingDB Entry DOI: 10.7270/Q2DV1KVK
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase NEK6


(Homo sapiens)
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Nerviano Medical Sciences Oncology

Curated by ChEMBL


Assay Description
Inhibition of Nek6


Nat Chem Biol 4: 357-65 (2008)


Article DOI: 10.1038/nchembio.90
BindingDB Entry DOI: 10.7270/Q2DV1KVK
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase NIM1


(Homo sapiens)
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Nerviano Medical Sciences Oncology

Curated by ChEMBL


Assay Description
Inhibition of NIM1


Nat Chem Biol 4: 357-65 (2008)


Article DOI: 10.1038/nchembio.90
BindingDB Entry DOI: 10.7270/Q2DV1KVK
More data for this
Ligand-Target Pair
MAP kinase p38


(Homo sapiens)
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Nerviano Medical Sciences Oncology

Curated by ChEMBL


Assay Description
Inhibition of P38beta


Nat Chem Biol 4: 357-65 (2008)


Article DOI: 10.1038/nchembio.90
BindingDB Entry DOI: 10.7270/Q2DV1KVK
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Nerviano Medical Sciences Oncology

Curated by ChEMBL


Assay Description
Inhibition of PAK4


Nat Chem Biol 4: 357-65 (2008)


Article DOI: 10.1038/nchembio.90
BindingDB Entry DOI: 10.7270/Q2DV1KVK
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase isoenzyme 1 (PDK1)


(Homo sapiens (human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Nerviano Medical Sciences Oncology

Curated by ChEMBL


Assay Description
Inhibition of PDK1


Nat Chem Biol 4: 357-65 (2008)


Article DOI: 10.1038/nchembio.90
BindingDB Entry DOI: 10.7270/Q2DV1KVK
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Nerviano Medical Sciences Oncology

Curated by ChEMBL


Assay Description
Inhibition of PKAalpha


Nat Chem Biol 4: 357-65 (2008)


Article DOI: 10.1038/nchembio.90
BindingDB Entry DOI: 10.7270/Q2DV1KVK
More data for this
Ligand-Target Pair
PKC alpha and beta-2


(Homo sapiens (human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Nerviano Medical Sciences Oncology

Curated by ChEMBL


Assay Description
Inhibition of PKCbeta


Nat Chem Biol 4: 357-65 (2008)


Article DOI: 10.1038/nchembio.90
BindingDB Entry DOI: 10.7270/Q2DV1KVK
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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Nerviano Medical Sciences Oncology

Curated by ChEMBL


Assay Description
Inhibition of Ret


Nat Chem Biol 4: 357-65 (2008)


Article DOI: 10.1038/nchembio.90
BindingDB Entry DOI: 10.7270/Q2DV1KVK
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase 2


(Homo sapiens)
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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Nerviano Medical Sciences Oncology

Curated by ChEMBL


Assay Description
Inhibition of STLK2


Nat Chem Biol 4: 357-65 (2008)


Article DOI: 10.1038/nchembio.90
BindingDB Entry DOI: 10.7270/Q2DV1KVK
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TAO3


(Homo sapiens)
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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Nerviano Medical Sciences Oncology

Curated by ChEMBL


Assay Description
Inhibition of TAO3


Nat Chem Biol 4: 357-65 (2008)


Article DOI: 10.1038/nchembio.90
BindingDB Entry DOI: 10.7270/Q2DV1KVK
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo Sapiens)
BDBM27344
PNG
(2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyri...)
Show SMILES O=C1NCCc2[nH]c(cc12)-c1ccncc1
Show InChI InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
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Nerviano Medical Sciences Oncology

Curated by ChEMBL


Assay Description
Inhibition of TRKA


Nat Chem Biol 4: 357-65 (2008)


Article DOI: 10.1038/nchembio.90
BindingDB Entry DOI: 10.7270/Q2DV1KVK
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 85 total )  |  Next  |  Last  >>

Activity Spreadsheet -- ITC Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this search
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kJ/mole
-TΔS°
kJ/mole
ΔH°
kJ/mole
log KpHTemp
°C
BDBM36284
JPEG
BDBM23450
JPEG
PC cid
PC sid
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
-32.0n/an/a5.60725



University of Cambridge





J Phys Chem B 114: 8606-15 (2010)

Transcriptional Regulator TtgR

(Pseudomonas putida)
BDBM23450
JPEG
(1-Naphthalenol | 1-Naphthol | CHEMBL122617 | Napht...)
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PDB
-22.223.4-45.63.83730



Estacion Experimental del Zaidin





J Biol Chem 281: 7102-9 (2006)