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PubChem AID 2798

Compile data set for download or QSAR
Found 40 hits of Enzyme Inhibition Constant Data   
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
Nucleotide-binding oligomerization domain-containing protein 1


(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 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
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM67405
PNG
((1-p-cumenylsulfonylbenzimidazol-2-yl)amine | 1-(4...)
Show SMILES CC(C)c1ccc(cc1)S(=O)(=O)n1c(N)nc2ccccc12
Show InChI InChI=1S/C16H17N3O2S/c1-11(2)12-7-9-13(10-8-12)22(20,21)19-15-6-4-3-5-14(15)18-16(19)17/h3-11H,1-2H3,(H2,17,18)
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n/an/a 495n/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
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM67410
PNG
(1-(3,4-dichlorophenyl)sulfonyl-2-benzimidazolamine...)
Show SMILES Nc1nc2ccccc2n1S(=O)(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C13H9Cl2N3O2S/c14-9-6-5-8(7-10(9)15)21(19,20)18-12-4-2-1-3-11(12)17-13(18)16/h1-7H,(H2,16,17)
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n/an/a 529n/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
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM67416
PNG
(1-[4-(trifluoromethyl)phenyl]sulfonyl-2-benzimidaz...)
Show SMILES Nc1nc2ccccc2n1S(=O)(=O)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C14H10F3N3O2S/c15-14(16,17)9-5-7-10(8-6-9)23(21,22)20-12-4-2-1-3-11(12)19-13(20)18/h1-8H,(H2,18,19)
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n/an/a 955n/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
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM49106
PNG
(7-[(E)-but-2-enyl]-3-methyl-8-(3-phenylpropylsulfa...)
Show SMILES C\C=C\Cn1c(SCCCc2ccccc2)nc2n(C)c(=O)[nH]c(=O)c12
Show InChI InChI=1S/C19H22N4O2S/c1-3-4-12-23-15-16(22(2)18(25)21-17(15)24)20-19(23)26-13-8-11-14-9-6-5-7-10-14/h3-7,9-10H,8,11-13H2,1-2H3,(H,21,24,25)/b4-3+
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n/an/a 1.36E+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/Q23J3BDQ
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM41203
PNG
(2-(1,3-Dimethyl-2,6-dioxo-7-propyl-2,3,6,7-tetrahy...)
Show SMILES CCCn1c(SCC(=O)Nc2nc3CCCCc3s2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C19H24N6O3S2/c1-4-9-25-14-15(23(2)19(28)24(3)16(14)27)22-18(25)29-10-13(26)21-17-20-11-7-5-6-8-12(11)30-17/h4-10H2,1-3H3,(H,20,21,26)
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n/an/a 1.36E+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/Q23J3BDQ
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM65729
PNG
(3-methyl-7-pentyl-8-(2-phenylethylsulfanyl)purine-...)
Show SMILES CCCCCn1c(SCCc2ccccc2)nc2n(C)c(=O)[nH]c(=O)c12
Show InChI InChI=1S/C19H24N4O2S/c1-3-4-8-12-23-15-16(22(2)18(25)21-17(15)24)20-19(23)26-13-11-14-9-6-5-7-10-14/h5-7,9-10H,3-4,8,11-13H2,1-2H3,(H,21,24,25)
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n/an/a 1.74E+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/Q23J3BDQ
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM49106
PNG
(7-[(E)-but-2-enyl]-3-methyl-8-(3-phenylpropylsulfa...)
Show SMILES C\C=C\Cn1c(SCCCc2ccccc2)nc2n(C)c(=O)[nH]c(=O)c12
Show InChI InChI=1S/C19H22N4O2S/c1-3-4-12-23-15-16(22(2)18(25)21-17(15)24)20-19(23)26-13-8-11-14-9-6-5-7-10-14/h3-7,9-10H,8,11-13H2,1-2H3,(H,21,24,25)/b4-3+
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n/an/a 1.80E+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/Q23J3BDQ
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM65735
PNG
(7-butyl-8-[[4-(3-chlorophenyl)-1-piperazinyl]methy...)
Show SMILES CCCCn1c(CN2CCN(CC2)c2cccc(Cl)c2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C22H29ClN6O2/c1-4-5-9-29-18(24-20-19(29)21(30)26(3)22(31)25(20)2)15-27-10-12-28(13-11-27)17-8-6-7-16(23)14-17/h6-8,14H,4-5,9-13,15H2,1-3H3
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n/an/a 1.80E+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/Q23J3BDQ
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM65731
PNG
(3-methyl-7-(phenylmethyl)-8-(propan-2-ylthio)purin...)
Show SMILES CC(C)Sc1nc2n(C)c(=O)[nH]c(=O)c2n1Cc1ccccc1
Show InChI InChI=1S/C16H18N4O2S/c1-10(2)23-16-17-13-12(14(21)18-15(22)19(13)3)20(16)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,18,21,22)
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n/an/a 1.99E+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/Q23J3BDQ
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM38909
PNG
(7-[(E)-3-chloranylbut-2-enyl]-1,3-dimethyl-8-(2-ph...)
Show SMILES C\C(Cl)=C/Cn1c(NCCc2ccccc2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C19H22ClN5O2/c1-13(20)10-12-25-15-16(23(2)19(27)24(3)17(15)26)22-18(25)21-11-9-14-7-5-4-6-8-14/h4-8,10H,9,11-12H2,1-3H3,(H,21,22)/b13-10+
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n/an/a 4.13E+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/Q23J3BDQ
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM67406
PNG
(1-(4-fluorophenyl)sulfonyl-2-benzimidazolamine | 1...)
Show SMILES Nc1nc2ccccc2n1S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C13H10FN3O2S/c14-9-5-7-10(8-6-9)20(18,19)17-12-4-2-1-3-11(12)16-13(17)15/h1-8H,(H2,15,16)
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n/an/a 4.31E+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/Q23J3BDQ
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM67404
PNG
(1-[4-(trifluoromethoxy)phenyl]sulfonyl-2-benzimida...)
Show SMILES Nc1nc2ccccc2n1S(=O)(=O)c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C14H10F3N3O3S/c15-14(16,17)23-9-5-7-10(8-6-9)24(21,22)20-12-4-2-1-3-11(12)19-13(20)18/h1-8H,(H2,18,19)
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n/an/a 8.94E+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/Q23J3BDQ
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM65730
PNG
(2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfan...)
Show SMILES CCCCn1c(SCC(=O)Nc2nnc(CC)s2)nc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C17H23N7O3S2/c1-5-7-8-24-12-13(22(3)17(27)23(4)14(12)26)19-16(24)28-9-10(25)18-15-21-20-11(6-2)29-15/h5-9H2,1-4H3,(H,18,21,25)
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n/an/a 9.39E+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/Q23J3BDQ
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM34180
PNG
(3-(3,4-dimethoxyphenyl)-1-[(pentafluorophenyl)sulf...)
Show SMILES COc1ccc(cc1OC)-c1cc(N)n(n1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
Show InChI InChI=1S/C17H12F5N3O4S/c1-28-9-4-3-7(5-10(9)29-2)8-6-11(23)25(24-8)30(26,27)17-15(21)13(19)12(18)14(20)16(17)22/h3-6H,23H2,1-2H3
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n/an/a 1.62E+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/Q23J3BDQ
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM67399
PNG
(2-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-pyra...)
Show SMILES COc1ccc(cc1OC)-c1cc(N)n(n1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C17H17N3O4S/c1-23-15-9-8-12(10-16(15)24-2)14-11-17(18)20(19-14)25(21,22)13-6-4-3-5-7-13/h3-11H,18H2,1-2H3
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n/an/a 1.69E+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/Q23J3BDQ
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM65728
PNG
(7-[(E)-but-2-enyl]-3-methyl-8-(phenylmethylsulfany...)
Show SMILES C\C=C\Cn1c(SCc2ccccc2)nc2n(C)c(=O)[nH]c(=O)c12
Show InChI InChI=1S/C17H18N4O2S/c1-3-4-10-21-13-14(20(2)16(23)19-15(13)22)18-17(21)24-11-12-8-6-5-7-9-12/h3-9H,10-11H2,1-2H3,(H,19,22,23)/b4-3+
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n/an/a 1.86E+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/Q23J3BDQ
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM67417
PNG
(4-(2-aminobenzimidazol-1-yl)sulfonylbenzonitrile |...)
Show SMILES Nc1nc2ccccc2n1S(=O)(=O)c1ccc(cc1)C#N
Show InChI InChI=1S/C14H10N4O2S/c15-9-10-5-7-11(8-6-10)21(19,20)18-13-4-2-1-3-12(13)17-14(18)16/h1-8H,(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/Q23J3BDQ
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM67401
PNG
(2-(4-tert-butylphenyl)sulfonyl-5-(3,4-dimethoxyphe...)
Show SMILES COc1ccc(cc1OC)-c1cc(N)n(n1)S(=O)(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C21H25N3O4S/c1-21(2,3)15-7-9-16(10-8-15)29(25,26)24-20(22)13-17(23-24)14-6-11-18(27-4)19(12-14)28-5/h6-13H,22H2,1-5H3
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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/Q23J3BDQ
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM67409
PNG
(2-(2-aminobenzimidazol-1-yl)sulfonylbenzonitrile |...)
Show SMILES Nc1nc2ccccc2n1S(=O)(=O)c1ccccc1C#N
Show InChI InChI=1S/C14H10N4O2S/c15-9-10-5-1-4-8-13(10)21(19,20)18-12-7-3-2-6-11(12)17-14(18)16/h1-8H,(H2,16,17)
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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
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM62307
PNG
((5,6-dimethyl-1-tosyl-benzimidazol-2-yl)amine | 5,...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)n1c(N)nc2cc(C)c(C)cc12
Show InChI InChI=1S/C16H17N3O2S/c1-10-4-6-13(7-5-10)22(20,21)19-15-9-12(3)11(2)8-14(15)18-16(19)17/h4-9H,1-3H3,(H2,17,18)
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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
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM67412
PNG
(5-(3,4-dimethoxyphenyl)-2-(3-nitrophenyl)sulfonyl-...)
Show SMILES COc1ccc(cc1OC)-c1cc(N)n(n1)S(=O)(=O)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C17H16N4O6S/c1-26-15-7-6-11(8-16(15)27-2)14-10-17(18)20(19-14)28(24,25)13-5-3-4-12(9-13)21(22)23/h3-10H,18H2,1-2H3
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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
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM67408
PNG
(1-(2-methylphenyl)sulfonyl-2-benzimidazolamine | 1...)
Show SMILES Cc1ccccc1S(=O)(=O)n1c(N)nc2ccccc12
Show InChI InChI=1S/C14H13N3O2S/c1-10-6-2-5-9-13(10)20(18,19)17-12-8-4-3-7-11(12)16-14(17)15/h2-9H,1H3,(H2,15,16)
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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
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM67407
PNG
(1-(1-naphthalenylsulfonyl)-2-benzimidazolamine | 1...)
Show SMILES Nc1nc2ccccc2n1S(=O)(=O)c1cccc2ccccc12
Show InChI InChI=1S/C17H13N3O2S/c18-17-19-14-9-3-4-10-15(14)20(17)23(21,22)16-11-5-7-12-6-1-2-8-13(12)16/h1-11H,(H2,18,19)
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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
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM67411
PNG
(2-(3-chloranyl-4-fluoranyl-phenyl)sulfonyl-5-pheny...)
Show SMILES Nc1cc(nn1S(=O)(=O)c1ccc(F)c(Cl)c1)-c1ccccc1
Show InChI InChI=1S/C15H11ClFN3O2S/c16-12-8-11(6-7-13(12)17)23(21,22)20-15(18)9-14(19-20)10-4-2-1-3-5-10/h1-9H,18H2
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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
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM67400
PNG
(2-(4-chlorophenyl)sulfonyl-5-(3,4-dimethoxyphenyl)...)
Show SMILES COc1ccc(cc1OC)-c1cc(N)n(n1)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C17H16ClN3O4S/c1-24-15-8-3-11(9-16(15)25-2)14-10-17(19)21(20-14)26(22,23)13-6-4-12(18)5-7-13/h3-10H,19H2,1-2H3
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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
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM50760
PNG
(3-Methyl-8-phenethylsulfanyl-7-propyl-3,7-dihydro-...)
Show SMILES CCCn1c(SCCc2ccccc2)nc2n(C)c(=O)[nH]c(=O)c12
Show InChI InChI=1S/C17H20N4O2S/c1-3-10-21-13-14(20(2)16(23)19-15(13)22)18-17(21)24-11-9-12-7-5-4-6-8-12/h4-8H,3,9-11H2,1-2H3,(H,19,22,23)
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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
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM65736
PNG
(7-[(E)-but-2-enyl]-8-[(4-chlorobenzyl)thio]-3-meth...)
Show SMILES C\C=C\Cn1c(SCc2ccc(Cl)cc2)nc2n(C)c(=O)[nH]c(=O)c12
Show InChI InChI=1S/C17H17ClN4O2S/c1-3-4-9-22-13-14(21(2)16(24)20-15(13)23)19-17(22)25-10-11-5-7-12(18)8-6-11/h3-8H,9-10H2,1-2H3,(H,20,23,24)/b4-3+
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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
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM65734
PNG
(3-methyl-8-(3-phenylpropylsulfanyl)-7-prop-2-enyl-...)
Show SMILES Cn1c2nc(SCCCc3ccccc3)n(CC=C)c2c(=O)[nH]c1=O
Show InChI InChI=1S/C18H20N4O2S/c1-3-11-22-14-15(21(2)17(24)20-16(14)23)19-18(22)25-12-7-10-13-8-5-4-6-9-13/h3-6,8-9H,1,7,10-12H2,2H3,(H,20,23,24)
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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
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM65732
PNG
(7-(2-methoxyethyl)-3-methyl-8-(3-phenylpropylsulfa...)
Show SMILES COCCn1c(SCCCc2ccccc2)nc2n(C)c(=O)[nH]c(=O)c12
Show InChI InChI=1S/C18H22N4O3S/c1-21-15-14(16(23)20-17(21)24)22(10-11-25-2)18(19-15)26-12-6-9-13-7-4-3-5-8-13/h3-5,7-8H,6,9-12H2,1-2H3,(H,20,23,24)
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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
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM67403
PNG
(7-butyl-3-methyl-8-(3-phenylpropylsulfanyl)purine-...)
Show SMILES CCCCn1c(SCCCc2ccccc2)nc2n(C)c(=O)[nH]c(=O)c12
Show InChI InChI=1S/C19H24N4O2S/c1-3-4-12-23-15-16(22(2)18(25)21-17(15)24)20-19(23)26-13-8-11-14-9-6-5-7-10-14/h5-7,9-10H,3-4,8,11-13H2,1-2H3,(H,21,24,25)
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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
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM67398
PNG
(5-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)sulfonyl...)
Show SMILES COc1ccc(cc1OC)-c1cc(N)n(n1)S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C17H16FN3O4S/c1-24-15-8-3-11(9-16(15)25-2)14-10-17(19)21(20-14)26(22,23)13-6-4-12(18)5-7-13/h3-10H,19H2,1-2H3
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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
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM67413
PNG
(2-(4-fluoranyl-3-methyl-phenyl)sulfonyl-5-(4-metho...)
Show SMILES COc1ccc(cc1)-c1cc(N)n(n1)S(=O)(=O)c1ccc(F)c(C)c1
Show InChI InChI=1S/C17H16FN3O3S/c1-11-9-14(7-8-15(11)18)25(22,23)21-17(19)10-16(20-21)12-3-5-13(24-2)6-4-12/h3-10H,19H2,1-2H3
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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
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM39126
PNG
(2-(2,3,4,5,6-pentafluorophenyl)sulfonyl-5-phenyl-3...)
Show SMILES Nc1cc(nn1S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)-c1ccccc1
Show InChI InChI=1S/C15H8F5N3O2S/c16-10-11(17)13(19)15(14(20)12(10)18)26(24,25)23-9(21)6-8(22-23)7-4-2-1-3-5-7/h1-6H,21H2
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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
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM67414
PNG
(MLS-0435775.0001 | N-[1H-indol-3-yl(phenyl)methyl]...)
Show SMILES CN(C(c1c[nH]c2ccccc12)c1ccccc1)C(=O)c1ccccc1
Show InChI InChI=1S/C23H20N2O/c1-25(23(26)18-12-6-3-7-13-18)22(17-10-4-2-5-11-17)20-16-24-21-15-9-8-14-19(20)21/h2-16,22,24H,1H3
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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
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM65737
PNG
(3-methyl-8-(3-phenylpropylsulfanyl)-7-propan-2-yl-...)
Show SMILES CC(C)n1c(SCCCc2ccccc2)nc2n(C)c(=O)[nH]c(=O)c12
Show InChI InChI=1S/C18H22N4O2S/c1-12(2)22-14-15(21(3)17(24)20-16(14)23)19-18(22)25-11-7-10-13-8-5-4-6-9-13/h4-6,8-9,12H,7,10-11H2,1-3H3,(H,20,23,24)
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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
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM56887
PNG
(7-Butyl-3-methyl-8-(2-oxo-2-phenyl-ethylsulfanyl)-...)
Show SMILES CCCCn1c(SCC(=O)c2ccccc2)nc2n(C)c(=O)[nH]c(=O)c12
Show InChI InChI=1S/C18H20N4O3S/c1-3-4-10-22-14-15(21(2)17(25)20-16(14)24)19-18(22)26-11-13(23)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H,20,24,25)
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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
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM62388
PNG
(MLS-0412035.0001 | N-(3-amino-4-chloro-phenyl)-1-h...)
Show SMILES Nc1cc(NC(=O)c2ccc3ccccc3c2O)ccc1Cl
Show InChI InChI=1S/C17H13ClN2O2/c18-14-8-6-11(9-15(14)19)20-17(22)13-7-5-10-3-1-2-4-12(10)16(13)21/h1-9,21H,19H2,(H,20,22)
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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
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM67415
PNG
(MLS-0435776.0001 | N-[1H-indol-3-yl(phenyl)methyl]...)
Show SMILES CC(C)C(=O)N(C)C(c1c[nH]c2ccccc12)c1ccccc1
Show InChI InChI=1S/C20H22N2O/c1-14(2)20(23)22(3)19(15-9-5-4-6-10-15)17-13-21-18-12-8-7-11-16(17)18/h4-14,19,21H,1-3H3
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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/Q23J3BDQ
More data for this
Ligand-Target Pair
Nucleotide-binding oligomerization domain-containing protein 1


(Homo sapiens (Human))		BDBM67402
PNG
(5-(4-chlorophenyl)-2-(2,3,4,5,6-pentafluorophenyl)...)
Show SMILES Nc1cc(nn1S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)-c1ccc(Cl)cc1
Show InChI InChI=1S/C15H7ClF5N3O2S/c16-7-3-1-6(2-4-7)8-5-9(22)24(23-8)27(25,26)15-13(20)11(18)10(17)12(19)14(15)21/h1-5H,22H2
PDB
MMDB

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Similars
PCBioAssay
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/Q23J3BDQ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%