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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 287.3
BDBM59542
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Wt: 257.7
BDBM62334
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Wt: 206.2
BDBM50169044
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Wt: 254.2
BDBM50169048
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Wt: 261.7
BDBM50295275
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Wt: 245.2
BDBM50295276
Wt: 227.2
BDBM50295277
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Wt: 241.2
BDBM50295278
Wt: 263.2
BDBM50295279
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Wt: 228.2
BDBM50295280
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Wt: 246.2
BDBM50295281
Wt: 262.6
BDBM50295282
Wt: 192.2
BDBM50295285
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Wt: 240.2
BDBM50295286
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Wt: 257.2
BDBM50295287
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Displayed 1 to 15 (of 77 total )  |  Next  |  Last  >>

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

Found 62 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
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50295287
PNG
(2-(1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl)ace...)
Show SMILES Cc1ccc(cc1)C(=O)c1ccc(CC(O)=O)n1C
Show InChI InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)
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350n/an/an/an/an/an/an/an/a



St. Bartholomew's and the Royal London School of Medicine and Dentistry

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 96: 7563-8 (1999)


Article DOI: 10.1073/pnas.96.13.7563
BindingDB Entry DOI: 10.7270/Q21G0JT4
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50295287
PNG
(2-(1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl)ace...)
Show SMILES Cc1ccc(cc1)C(=O)c1ccc(CC(O)=O)n1C
Show InChI InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)
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820n/an/an/an/an/an/an/an/a



St. Bartholomew's and the Royal London School of Medicine and Dentistry

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 96: 7563-8 (1999)


Article DOI: 10.1073/pnas.96.13.7563
BindingDB Entry DOI: 10.7270/Q21G0JT4
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50295287
PNG
(2-(1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl)ace...)
Show SMILES Cc1ccc(cc1)C(=O)c1ccc(CC(O)=O)n1C
Show InChI InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)
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1.08E+3n/an/an/an/an/an/an/an/a



Dallas Department of Veterans Affairs Medical Center

Curated by PDSP Ki Database




Am J Med 104: 413-21 (1998)


BindingDB Entry DOI: 10.7270/Q2F18X97
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50295287
PNG
(2-(1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl)ace...)
Show SMILES Cc1ccc(cc1)C(=O)c1ccc(CC(O)=O)n1C
Show InChI InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)
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1.30E+3n/an/an/an/an/an/an/an/a



St. Bartholomew's and the Royal London School of Medicine and Dentistry

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 96: 7563-8 (1999)


Article DOI: 10.1073/pnas.96.13.7563
BindingDB Entry DOI: 10.7270/Q21G0JT4
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50295287
PNG
(2-(1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl)ace...)
Show SMILES Cc1ccc(cc1)C(=O)c1ccc(CC(O)=O)n1C
Show InChI InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)
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2.25E+3n/an/an/an/an/an/an/an/a



Dallas Department of Veterans Affairs Medical Center

Curated by PDSP Ki Database




Am J Med 104: 413-21 (1998)


BindingDB Entry DOI: 10.7270/Q2F18X97
More data for this
Ligand-Target Pair
Glyoxalase 1 (GLO1)


(Homo sapiens (Human))
BDBM50295287
PNG
(2-(1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl)ace...)
Show SMILES Cc1ccc(cc1)C(=O)c1ccc(CC(O)=O)n1C
Show InChI InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)
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8.78E+4n/an/an/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of glyoxalase 1


Bioorg Med Chem 19: 1189-96 (2011)


Article DOI: 10.1016/j.bmc.2010.12.039
BindingDB Entry DOI: 10.7270/Q2222V2X
More data for this
Ligand-Target Pair
Glyoxalase 1 (GLO1)


(Homo sapiens (Human))
BDBM50295287
PNG
(2-(1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl)ace...)
Show SMILES Cc1ccc(cc1)C(=O)c1ccc(CC(O)=O)n1C
Show InChI InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)
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8.78E+4n/an/an/an/an/an/an/an/a



Sun Yat-Sen University

Curated by ChEMBL


Assay Description
Inhibition of human glyoxalase 1


Bioorg Med Chem Lett 21: 4243-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.095
BindingDB Entry DOI: 10.7270/Q23R0T76
More data for this
Ligand-Target Pair
Glyoxalase 1 (GLO1)


(Homo sapiens (Human))
BDBM50295287
PNG
(2-(1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl)ace...)
Show SMILES Cc1ccc(cc1)C(=O)c1ccc(CC(O)=O)n1C
Show InChI InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)
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1.01E+6n/an/an/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged glyoxalase 1 expressed in Escherichia coli BL21 (DE3) preincubated for 20 mins by Dixon plot analysis


Bioorg Med Chem 19: 1189-96 (2011)


Article DOI: 10.1016/j.bmc.2010.12.039
BindingDB Entry DOI: 10.7270/Q2222V2X
More data for this
Ligand-Target Pair
Interleukin-8


(Homo sapiens)
BDBM50295276
PNG
(2-(2-(2-fluorophenylamino)phenyl)acetic acid | CHE...)
Show SMILES OC(=O)Cc1ccccc1Nc1ccccc1F
Show InChI InChI=1S/C14H12FNO2/c15-11-6-2-4-8-13(11)16-12-7-3-1-5-10(12)9-14(17)18/h1-8,16H,9H2,(H,17,18)
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n/an/a 9n/an/an/an/an/an/a



Grupo Uriach

Curated by ChEMBL


Assay Description
Inhibition of CXCL8-induced chemotaxis in human polymorphonuclear leukocyte pretreated for 15 mins measured after 4 hrs by cell migration assay


Bioorg Med Chem Lett 19: 4026-30 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.027
BindingDB Entry DOI: 10.7270/Q2V124TW
More data for this
Ligand-Target Pair
Interleukin-8


(Homo sapiens)
BDBM50295281
PNG
(2-(2-(2-fluorophenoxy)phenyl)acetic acid | CHEMBL2...)
Show SMILES OC(=O)Cc1ccccc1Oc1ccccc1F
Show InChI InChI=1S/C14H11FO3/c15-11-6-2-4-8-13(11)18-12-7-3-1-5-10(12)9-14(16)17/h1-8H,9H2,(H,16,17)
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n/an/a 13n/an/an/an/an/an/a



Grupo Uriach

Curated by ChEMBL


Assay Description
Inhibition of CXCL8-induced chemotaxis in human polymorphonuclear leukocyte pretreated for 15 mins measured after 4 hrs by cell migration assay


Bioorg Med Chem Lett 19: 4026-30 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.027
BindingDB Entry DOI: 10.7270/Q2V124TW
More data for this
Ligand-Target Pair
Interleukin-8


(Homo sapiens)
BDBM50169048
PNG
((R)-2-(3-Benzoyl-phenyl)-propionic acid | (R)-2-(3...)
Show SMILES C[C@@H](C(O)=O)c1cccc(c1)C(=O)c1ccccc1
Show InChI InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/t11-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Grupo Uriach

Curated by ChEMBL


Assay Description
Inhibition of CXCL8-induced chemotaxis in human polymorphonuclear leukocyte pretreated for 15 mins measured after 4 hrs by cell migration assay


Bioorg Med Chem Lett 19: 4026-30 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.027
BindingDB Entry DOI: 10.7270/Q2V124TW
More data for this
Ligand-Target Pair
Interleukin-8


(Homo sapiens)
BDBM50169044
PNG
((-)-ibuprofen | (2R)-2-(4-isobutylphenyl)propanoic...)
Show SMILES CC(C)Cc1ccc(cc1)[C@@H](C)C(O)=O
Show InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m1/s1
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n/an/a 50n/an/an/an/an/an/a



Grupo Uriach

Curated by ChEMBL


Assay Description
Inhibition of CXCL8-induced chemotaxis in human polymorphonuclear leukocyte pretreated for 15 mins measured after 4 hrs by cell migration assay


Bioorg Med Chem Lett 19: 4026-30 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.027
BindingDB Entry DOI: 10.7270/Q2V124TW
More data for this
Ligand-Target Pair
Interleukin-8


(Homo sapiens)
BDBM50295287
PNG
(2-(1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl)ace...)
Show SMILES Cc1ccc(cc1)C(=O)c1ccc(CC(O)=O)n1C
Show InChI InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)
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n/an/a 90n/an/an/an/an/an/a



Grupo Uriach

Curated by ChEMBL


Assay Description
Inhibition of CXCL8-induced chemotaxis in human polymorphonuclear leukocyte pretreated for 15 mins measured after 4 hrs by cell migration assay


Bioorg Med Chem Lett 19: 4026-30 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.027
BindingDB Entry DOI: 10.7270/Q2V124TW
More data for this
Ligand-Target Pair
nucleotide-binding oligomerization domain containing 1


(Homo sapiens)
BDBM59542
PNG
((1-tosylbenzimidazol-2-yl)amine | 1-(4-methylpheny...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)n1c(N)nc2ccccc12
Show InChI InChI=1S/C14H13N3O2S/c1-10-6-8-11(9-7-10)20(18,19)17-13-5-3-2-4-12(13)16-14(17)15/h2-9H,1H3,(H2,15,16)
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n/an/a 257n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q23J3BDQ
More data for this
Ligand-Target Pair
Interleukin-8


(Homo sapiens)
BDBM50295275
PNG
(2-(2-(2-chlorophenylamino)phenyl)acetic acid | CHE...)
Show SMILES OC(=O)Cc1ccccc1Nc1ccccc1Cl
Show InChI InChI=1S/C14H12ClNO2/c15-11-6-2-4-8-13(11)16-12-7-3-1-5-10(12)9-14(17)18/h1-8,16H,9H2,(H,17,18)
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n/an/a 400n/an/an/an/an/an/a



Grupo Uriach

Curated by ChEMBL


Assay Description
Inhibition of CXCL8-induced chemotaxis in human polymorphonuclear leukocyte pretreated for 15 mins measured after 4 hrs by cell migration assay


Bioorg Med Chem Lett 19: 4026-30 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.027
BindingDB Entry DOI: 10.7270/Q2V124TW
More data for this
Ligand-Target Pair
Interleukin-8


(Homo sapiens)
BDBM50295282
PNG
(2-(2-(2-chlorophenoxy)phenyl)acetic acid | CHEMBL3...)
Show SMILES OC(=O)Cc1ccccc1Oc1ccccc1Cl
Show InChI InChI=1S/C14H11ClO3/c15-11-6-2-4-8-13(11)18-12-7-3-1-5-10(12)9-14(16)17/h1-8H,9H2,(H,16,17)
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n/an/a 500n/an/an/an/an/an/a



Grupo Uriach

Curated by ChEMBL


Assay Description
Inhibition of CXCL8-induced chemotaxis in human polymorphonuclear leukocyte pretreated for 15 mins measured after 4 hrs by cell migration assay


Bioorg Med Chem Lett 19: 4026-30 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.027
BindingDB Entry DOI: 10.7270/Q2V124TW
More data for this
Ligand-Target Pair
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM50295286
PNG
(2-(3-benzoylphenyl)acetic acid | CHEMBL561718)
Show SMILES OC(=O)Cc1cccc(c1)C(=O)c1ccccc1
Show InChI InChI=1S/C15H12O3/c16-14(17)10-11-5-4-8-13(9-11)15(18)12-6-2-1-3-7-12/h1-9H,10H2,(H,16,17)
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n/an/a 500n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of mouse COX2-mediated 2-arachidonoylglycerol oxygenation preincubated for 3 mins before 2-arachidonoylglycerol addition measured after 30...


ACS Med Chem Lett 3: 759-763 (2012)


Article DOI: 10.1021/ml3001616
BindingDB Entry DOI: 10.7270/Q2FJ2HWS
More data for this
Ligand-Target Pair
Interleukin-8


(Homo sapiens)
BDBM59542
PNG
((1-tosylbenzimidazol-2-yl)amine | 1-(4-methylpheny...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)n1c(N)nc2ccccc12
Show InChI InChI=1S/C14H13N3O2S/c1-10-6-8-11(9-7-10)20(18,19)17-13-5-3-2-4-12(13)16-14(17)15/h2-9H,1H3,(H2,15,16)
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n/an/a 551n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20Z71QR
More data for this
Ligand-Target Pair
nucleotide-binding oligomerization domain containing 1


(Homo sapiens)
BDBM59542
PNG
((1-tosylbenzimidazol-2-yl)amine | 1-(4-methylpheny...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)n1c(N)nc2ccccc12
Show InChI InChI=1S/C14H13N3O2S/c1-10-6-8-11(9-7-10)20(18,19)17-13-5-3-2-4-12(13)16-14(17)15/h2-9H,1H3,(H2,15,16)
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n/an/a 560n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2Z899VD
More data for this
Ligand-Target Pair
nucleotide-binding oligomerization domain containing 1


(Homo sapiens)
BDBM59542
PNG
((1-tosylbenzimidazol-2-yl)amine | 1-(4-methylpheny...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)n1c(N)nc2ccccc12
Show InChI InChI=1S/C14H13N3O2S/c1-10-6-8-11(9-7-10)20(18,19)17-13-5-3-2-4-12(13)16-14(17)15/h2-9H,1H3,(H2,15,16)
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n/an/a 560n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of NOD-1 mediated NFkappaB activation in HEK293T cells assessed as inhibition of gamma-tri-DAP-induced luciferase activity after 14 hrs by...


ACS Med Chem Lett 2: 780-785 (2011)


Article DOI: 10.1021/ml200158b
BindingDB Entry DOI: 10.7270/Q2H9966Z
More data for this
Ligand-Target Pair
nucleotide-binding oligomerization domain containing 1


(Homo sapiens)
BDBM59542
PNG
((1-tosylbenzimidazol-2-yl)amine | 1-(4-methylpheny...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)n1c(N)nc2ccccc12
Show InChI InChI=1S/C14H13N3O2S/c1-10-6-8-11(9-7-10)20(18,19)17-13-5-3-2-4-12(13)16-14(17)15/h2-9H,1H3,(H2,15,16)
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n/an/a 560n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of NOD1 (unknown origin) expressed in HEK293T cells coexpressing NF-kappaB driven luciferase reporter gene by HTS primary assay


J Med Chem 57: 6897-918 (2014)


Article DOI: 10.1021/jm401841p
BindingDB Entry DOI: 10.7270/Q2PV6N0K
More data for this
Ligand-Target Pair
Interleukin-8


(Homo sapiens)
BDBM59542
PNG
((1-tosylbenzimidazol-2-yl)amine | 1-(4-methylpheny...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)n1c(N)nc2ccccc12
Show InChI InChI=1S/C14H13N3O2S/c1-10-6-8-11(9-7-10)20(18,19)17-13-5-3-2-4-12(13)16-14(17)15/h2-9H,1H3,(H2,15,16)
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n/an/a 596n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20Z71QR
More data for this
Ligand-Target Pair
nucleotide-binding oligomerization domain containing 1


(Homo sapiens)
BDBM59542
PNG
((1-tosylbenzimidazol-2-yl)amine | 1-(4-methylpheny...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)n1c(N)nc2ccccc12
Show InChI InChI=1S/C14H13N3O2S/c1-10-6-8-11(9-7-10)20(18,19)17-13-5-3-2-4-12(13)16-14(17)15/h2-9H,1H3,(H2,15,16)
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n/an/a 706n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2Z899VD
More data for this
Ligand-Target Pair
G-protein coupled receptor 35


(Homo sapiens)
BDBM59542
PNG
((1-tosylbenzimidazol-2-yl)amine | 1-(4-methylpheny...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)n1c(N)nc2ccccc12
Show InChI InChI=1S/C14H13N3O2S/c1-10-6-8-11(9-7-10)20(18,19)17-13-5-3-2-4-12(13)16-14(17)15/h2-9H,1H3,(H2,15,16)
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n/an/a 720n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2TD9VS8
More data for this
Ligand-Target Pair
nucleotide-binding oligomerization domain containing 1


(Homo sapiens)
BDBM59542
PNG
((1-tosylbenzimidazol-2-yl)amine | 1-(4-methylpheny...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)n1c(N)nc2ccccc12
Show InChI InChI=1S/C14H13N3O2S/c1-10-6-8-11(9-7-10)20(18,19)17-13-5-3-2-4-12(13)16-14(17)15/h2-9H,1H3,(H2,15,16)
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n/an/a 972n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2RR1WP4
More data for this
Ligand-Target Pair
Interleukin-8


(Homo sapiens)
BDBM50295285
PNG
((4-Isobutyl-phenyl)-acetic acid | 2-(4-isobutylphe...)
Show SMILES CC(C)Cc1ccc(CC(O)=O)cc1
Show InChI InChI=1S/C12H16O2/c1-9(2)7-10-3-5-11(6-4-10)8-12(13)14/h3-6,9H,7-8H2,1-2H3,(H,13,14)
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n/an/a>1.00E+3n/an/an/an/an/an/a



Grupo Uriach

Curated by ChEMBL


Assay Description
Inhibition of CXCL8-induced chemotaxis in human polymorphonuclear leukocyte pretreated for 15 mins measured after 4 hrs by cell migration assay


Bioorg Med Chem Lett 19: 4026-30 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.027
BindingDB Entry DOI: 10.7270/Q2V124TW
More data for this
Ligand-Target Pair
Interleukin-8


(Homo sapiens)
BDBM50295286
PNG
(2-(3-benzoylphenyl)acetic acid | CHEMBL561718)
Show SMILES OC(=O)Cc1cccc(c1)C(=O)c1ccccc1
Show InChI InChI=1S/C15H12O3/c16-14(17)10-11-5-4-8-13(9-11)15(18)12-6-2-1-3-7-12/h1-9H,10H2,(H,16,17)
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n/an/a>1.00E+3n/an/an/an/an/an/a



Grupo Uriach

Curated by ChEMBL


Assay Description
Inhibition of CXCL8-induced chemotaxis in human polymorphonuclear leukocyte pretreated for 15 mins measured after 4 hrs by cell migration assay


Bioorg Med Chem Lett 19: 4026-30 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.027
BindingDB Entry DOI: 10.7270/Q2V124TW
More data for this
Ligand-Target Pair
Interleukin-8


(Homo sapiens)
BDBM50295279
PNG
(2-(2-(2,6-difluorophenylamino)phenyl)acetic acid |...)
Show SMILES OC(=O)Cc1ccccc1Nc1c(F)cccc1F
Show InChI InChI=1S/C14H11F2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
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n/an/a>1.00E+3n/an/an/an/an/an/a



Grupo Uriach

Curated by ChEMBL


Assay Description
Inhibition of CXCL8-induced chemotaxis in human polymorphonuclear leukocyte pretreated for 15 mins measured after 4 hrs by cell migration assay


Bioorg Med Chem Lett 19: 4026-30 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.027
BindingDB Entry DOI: 10.7270/Q2V124TW
More data for this
Ligand-Target Pair
Interleukin-8


(Homo sapiens)
BDBM50295280
PNG
((2-Phenoxy-phenyl)-acetic acid | 2-(2-phenoxypheny...)
Show SMILES OC(=O)Cc1ccccc1Oc1ccccc1
Show InChI InChI=1S/C14H12O3/c15-14(16)10-11-6-4-5-9-13(11)17-12-7-2-1-3-8-12/h1-9H,10H2,(H,15,16)
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n/an/a>1.00E+3n/an/an/an/an/an/a



Grupo Uriach

Curated by ChEMBL


Assay Description
Inhibition of CXCL8-induced chemotaxis in human polymorphonuclear leukocyte pretreated for 15 mins measured after 4 hrs by cell migration assay


Bioorg Med Chem Lett 19: 4026-30 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.027
BindingDB Entry DOI: 10.7270/Q2V124TW
More data for this
Ligand-Target Pair
Interleukin-8


(Homo sapiens)
BDBM50295278
PNG
(2-(2-(o-tolylamino)phenyl)acetic acid | CHEMBL5524...)
Show SMILES Cc1ccccc1Nc1ccccc1CC(O)=O
Show InChI InChI=1S/C15H15NO2/c1-11-6-2-4-8-13(11)16-14-9-5-3-7-12(14)10-15(17)18/h2-9,16H,10H2,1H3,(H,17,18)
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n/an/a>1.00E+3n/an/an/an/an/an/a



Grupo Uriach

Curated by ChEMBL


Assay Description
Inhibition of CXCL8-induced chemotaxis in human polymorphonuclear leukocyte pretreated for 15 mins measured after 4 hrs by cell migration assay


Bioorg Med Chem Lett 19: 4026-30 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.027
BindingDB Entry DOI: 10.7270/Q2V124TW
More data for this
Ligand-Target Pair
Interleukin-8


(Homo sapiens)
BDBM50295277
PNG
((2-Phenylamino-phenyl)-acetic acid | 2-(2-(phenyla...)
Show SMILES OC(=O)Cc1ccccc1Nc1ccccc1
Show InChI InChI=1S/C14H13NO2/c16-14(17)10-11-6-4-5-9-13(11)15-12-7-2-1-3-8-12/h1-9,15H,10H2,(H,16,17)
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n/an/a>1.00E+3n/an/an/an/an/an/a



Grupo Uriach

Curated by ChEMBL


Assay Description
Inhibition of CXCL8-induced chemotaxis in human polymorphonuclear leukocyte pretreated for 15 mins measured after 4 hrs by cell migration assay


Bioorg Med Chem Lett 19: 4026-30 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.027
BindingDB Entry DOI: 10.7270/Q2V124TW
More data for this
Ligand-Target Pair
Interleukin-8


(Homo sapiens)
BDBM62334
PNG
(1-[(4-chlorophenyl)methyl]-2-benzimidazolamine | 1...)
Show SMILES Nc1nc2ccccc2n1Cc1ccc(Cl)cc1
Show InChI InChI=1S/C14H12ClN3/c15-11-7-5-10(6-8-11)9-18-13-4-2-1-3-12(13)17-14(18)16/h1-8H,9H2,(H2,16,17)
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n/an/a 4.59E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q28C9TP6
More data for this
Ligand-Target Pair
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM50295285
PNG
((4-Isobutyl-phenyl)-acetic acid | 2-(4-isobutylphe...)
Show SMILES CC(C)Cc1ccc(CC(O)=O)cc1
Show InChI InChI=1S/C12H16O2/c1-9(2)7-10-3-5-11(6-4-10)8-12(13)14/h3-6,9H,7-8H2,1-2H3,(H,13,14)
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n/an/a 5.50E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of mouse COX2-mediated 2-arachidonoylglycerol oxygenation preincubated for 3 mins before 2-arachidonoylglycerol addition measured after 30...


ACS Med Chem Lett 3: 759-763 (2012)


Article DOI: 10.1021/ml3001616
BindingDB Entry DOI: 10.7270/Q2FJ2HWS
More data for this
Ligand-Target Pair
nucleotide-binding oligomerization domain containing 1


(Homo sapiens)
BDBM62334
PNG
(1-[(4-chlorophenyl)methyl]-2-benzimidazolamine | 1...)
Show SMILES Nc1nc2ccccc2n1Cc1ccc(Cl)cc1
Show InChI InChI=1S/C14H12ClN3/c15-11-7-5-10(6-8-11)9-18-13-4-2-1-3-12(13)17-14(18)16/h1-8H,9H2,(H2,16,17)
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n/an/a 7.70E+3n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of NOD1 (unknown origin) expressed in HEK293T cells coexpressing NF-kappaB driven luciferase reporter gene by HTS primary assay


J Med Chem 57: 6897-918 (2014)


Article DOI: 10.1021/jm401841p
BindingDB Entry DOI: 10.7270/Q2PV6N0K
More data for this
Ligand-Target Pair
nucleotide-binding oligomerization domain containing 1


(Homo sapiens)
BDBM62334
PNG
(1-[(4-chlorophenyl)methyl]-2-benzimidazolamine | 1...)
Show SMILES Nc1nc2ccccc2n1Cc1ccc(Cl)cc1
Show InChI InChI=1S/C14H12ClN3/c15-11-7-5-10(6-8-11)9-18-13-4-2-1-3-12(13)17-14(18)16/h1-8H,9H2,(H2,16,17)
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n/an/a 7.70E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of NOD-1 mediated NFkappaB activation in HEK293T cells assessed as inhibition of gamma-tri-DAP-induced luciferase activity after 14 hrs by...


ACS Med Chem Lett 2: 780-785 (2011)


Article DOI: 10.1021/ml200158b
BindingDB Entry DOI: 10.7270/Q2H9966Z
More data for this
Ligand-Target Pair
nucleotide-binding oligomerization domain containing 1


(Homo sapiens)
BDBM62334
PNG
(1-[(4-chlorophenyl)methyl]-2-benzimidazolamine | 1...)
Show SMILES Nc1nc2ccccc2n1Cc1ccc(Cl)cc1
Show InChI InChI=1S/C14H12ClN3/c15-11-7-5-10(6-8-11)9-18-13-4-2-1-3-12(13)17-14(18)16/h1-8H,9H2,(H2,16,17)
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n/an/a 7.73E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2Z899VD
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM62334
PNG
(1-[(4-chlorophenyl)methyl]-2-benzimidazolamine | 1...)
Show SMILES Nc1nc2ccccc2n1Cc1ccc(Cl)cc1
Show InChI InChI=1S/C14H12ClN3/c15-11-7-5-10(6-8-11)9-18-13-4-2-1-3-12(13)17-14(18)16/h1-8H,9H2,(H2,16,17)
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n/an/a 8.92E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2PR7TDC
More data for this
Ligand-Target Pair
nucleotide-binding oligomerization domain containing 1


(Homo sapiens)
BDBM62334
PNG
(1-[(4-chlorophenyl)methyl]-2-benzimidazolamine | 1...)
Show SMILES Nc1nc2ccccc2n1Cc1ccc(Cl)cc1
Show InChI InChI=1S/C14H12ClN3/c15-11-7-5-10(6-8-11)9-18-13-4-2-1-3-12(13)17-14(18)16/h1-8H,9H2,(H2,16,17)
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n/an/a 9.50E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2Z899VD
More data for this
Ligand-Target Pair
nucleotide-binding oligomerization domain containing 2


(Homo sapiens)
BDBM62334
PNG
(1-[(4-chlorophenyl)methyl]-2-benzimidazolamine | 1...)
Show SMILES Nc1nc2ccccc2n1Cc1ccc(Cl)cc1
Show InChI InChI=1S/C14H12ClN3/c15-11-7-5-10(6-8-11)9-18-13-4-2-1-3-12(13)17-14(18)16/h1-8H,9H2,(H2,16,17)
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n/an/a 1.17E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2TH8K43
More data for this
Ligand-Target Pair
nucleotide-binding oligomerization domain containing 2


(Homo sapiens)
BDBM62334
PNG
(1-[(4-chlorophenyl)methyl]-2-benzimidazolamine | 1...)
Show SMILES Nc1nc2ccccc2n1Cc1ccc(Cl)cc1
Show InChI InChI=1S/C14H12ClN3/c15-11-7-5-10(6-8-11)9-18-13-4-2-1-3-12(13)17-14(18)16/h1-8H,9H2,(H2,16,17)
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n/an/a 1.18E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2TH8K43
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 2


(Homo sapiens)
BDBM62334
PNG
(1-[(4-chlorophenyl)methyl]-2-benzimidazolamine | 1...)
Show SMILES Nc1nc2ccccc2n1Cc1ccc(Cl)cc1
Show InChI InChI=1S/C14H12ClN3/c15-11-7-5-10(6-8-11)9-18-13-4-2-1-3-12(13)17-14(18)16/h1-8H,9H2,(H2,16,17)
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n/an/a 1.19E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of NOD-2 mediated NFkappaB activation in HEK293T cells assessed as inhibition of MDP-induced luciferase activity after 14 hrs by reporter ...


ACS Med Chem Lett 2: 780-785 (2011)


Article DOI: 10.1021/ml200158b
BindingDB Entry DOI: 10.7270/Q2H9966Z
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 2


(Homo sapiens)
BDBM62334
PNG
(1-[(4-chlorophenyl)methyl]-2-benzimidazolamine | 1...)
Show SMILES Nc1nc2ccccc2n1Cc1ccc(Cl)cc1
Show InChI InChI=1S/C14H12ClN3/c15-11-7-5-10(6-8-11)9-18-13-4-2-1-3-12(13)17-14(18)16/h1-8H,9H2,(H2,16,17)
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n/an/a 1.19E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of NOD2 (unknown origin) expressed in HEK293T cells coexpressing NF-kappaB driven luciferase reporter gene by HTS primary assay


J Med Chem 57: 6897-918 (2014)


Article DOI: 10.1021/jm401841p
BindingDB Entry DOI: 10.7270/Q2PV6N0K
More data for this
Ligand-Target Pair
Interleukin-8


(Homo sapiens)
BDBM62334
PNG
(1-[(4-chlorophenyl)methyl]-2-benzimidazolamine | 1...)
Show SMILES Nc1nc2ccccc2n1Cc1ccc(Cl)cc1
Show InChI InChI=1S/C14H12ClN3/c15-11-7-5-10(6-8-11)9-18-13-4-2-1-3-12(13)17-14(18)16/h1-8H,9H2,(H2,16,17)
PDB
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n/an/a 1.21E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q20Z71QR
More data for this
Ligand-Target Pair
Interleukin-8


(Homo sapiens)
BDBM59542
PNG
((1-tosylbenzimidazol-2-yl)amine | 1-(4-methylpheny...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)n1c(N)nc2ccccc12
Show InChI InChI=1S/C14H13N3O2S/c1-10-6-8-11(9-7-10)20(18,19)17-13-5-3-2-4-12(13)16-14(17)15/h2-9H,1H3,(H2,15,16)
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n/an/a 1.73E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q28C9TP6
More data for this
Ligand-Target Pair
Interleukin-8


(Homo sapiens)
BDBM59542
PNG
((1-tosylbenzimidazol-2-yl)amine | 1-(4-methylpheny...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)n1c(N)nc2ccccc12
Show InChI InChI=1S/C14H13N3O2S/c1-10-6-8-11(9-7-10)20(18,19)17-13-5-3-2-4-12(13)16-14(17)15/h2-9H,1H3,(H2,15,16)
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n/an/a 1.88E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q28C9TP6
More data for this
Ligand-Target Pair
Interleukin-8


(Homo sapiens)
BDBM62334
PNG
(1-[(4-chlorophenyl)methyl]-2-benzimidazolamine | 1...)
Show SMILES Nc1nc2ccccc2n1Cc1ccc(Cl)cc1
Show InChI InChI=1S/C14H12ClN3/c15-11-7-5-10(6-8-11)9-18-13-4-2-1-3-12(13)17-14(18)16/h1-8H,9H2,(H2,16,17)
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n/an/a 1.98E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q24M930Q
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM59542
PNG
((1-tosylbenzimidazol-2-yl)amine | 1-(4-methylpheny...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)n1c(N)nc2ccccc12
Show InChI InChI=1S/C14H13N3O2S/c1-10-6-8-11(9-7-10)20(18,19)17-13-5-3-2-4-12(13)16-14(17)15/h2-9H,1H3,(H2,15,16)
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n/an/a 2.00E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q25M6443
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM59542
PNG
((1-tosylbenzimidazol-2-yl)amine | 1-(4-methylpheny...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)n1c(N)nc2ccccc12
Show InChI InChI=1S/C14H13N3O2S/c1-10-6-8-11(9-7-10)20(18,19)17-13-5-3-2-4-12(13)16-14(17)15/h2-9H,1H3,(H2,15,16)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q29C6VV1
More data for this
Ligand-Target Pair
nucleotide-binding oligomerization domain containing 2


(Homo sapiens)
BDBM59542
PNG
((1-tosylbenzimidazol-2-yl)amine | 1-(4-methylpheny...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)n1c(N)nc2ccccc12
Show InChI InChI=1S/C14H13N3O2S/c1-10-6-8-11(9-7-10)20(18,19)17-13-5-3-2-4-12(13)16-14(17)15/h2-9H,1H3,(H2,15,16)
PDB

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n/an/a>2.00E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2JW8CBM
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM62334
PNG
(1-[(4-chlorophenyl)methyl]-2-benzimidazolamine | 1...)
Show SMILES Nc1nc2ccccc2n1Cc1ccc(Cl)cc1
Show InChI InChI=1S/C14H12ClN3/c15-11-7-5-10(6-8-11)9-18-13-4-2-1-3-12(13)17-14(18)16/h1-8H,9H2,(H2,16,17)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2PR7TDC
More data for this
Ligand-Target Pair
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