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2 similar compounds to monomer 31045

Compile data set for download or QSAR
Wt: 390.4
BDBM68171
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Wt: 296.2
BDBM76263
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 68171,76263   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM68171
PNG
(1-amyl-N-(1H-benzimidazol-2-yl)-2-hydroxy-4-keto-q...)
Show SMILES CCCCCn1c2ccccc2c(O)c(C(=O)Nc2nc3ccccc3[nH]2)c1=O
Show InChI InChI=1S/C22H22N4O3/c1-2-3-8-13-26-17-12-7-4-9-14(17)19(27)18(21(26)29)20(28)25-22-23-15-10-5-6-11-16(15)24-22/h4-7,9-12,27H,2-3,8,13H2,1H3,(H2,23,24,25,28)
KEGG

UniProtKB/SwissProt

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PC cid
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UniChem

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PCBioAssay
n/an/a 4.73E+3n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2PC30VZ
More data for this
Ligand-Target Pair
NLRP3 protein


(Homo sapiens (Human))
BDBM76263
PNG
(1-methyl-2-oxidanyl-4-oxidanylidene-N-pyrimidin-2-...)
Show SMILES Cn1c2ccccc2c(O)c(C(=O)Nc2ncccn2)c1=O
Show InChI InChI=1S/C15H12N4O3/c1-19-10-6-3-2-5-9(10)12(20)11(14(19)22)13(21)18-15-16-7-4-8-17-15/h2-8,20H,1H3,(H,16,17,18,21)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
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UniChem

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PCBioAssay
n/an/a 1.36E+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/Q2WD3Z10
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens (Human))
BDBM68171
PNG
(1-amyl-N-(1H-benzimidazol-2-yl)-2-hydroxy-4-keto-q...)
Show SMILES CCCCCn1c2ccccc2c(O)c(C(=O)Nc2nc3ccccc3[nH]2)c1=O
Show InChI InChI=1S/C22H22N4O3/c1-2-3-8-13-26-17-12-7-4-9-14(17)19(27)18(21(26)29)20(28)25-22-23-15-10-5-6-11-16(15)24-22/h4-7,9-12,27H,2-3,8,13H2,1H3,(H2,23,24,25,28)
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UniProtKB/SwissProt

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PC cid
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UniChem

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PCBioAssay
n/an/a 4.43E+3n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM68171
PNG
(1-amyl-N-(1H-benzimidazol-2-yl)-2-hydroxy-4-keto-q...)
Show SMILES CCCCCn1c2ccccc2c(O)c(C(=O)Nc2nc3ccccc3[nH]2)c1=O
Show InChI InChI=1S/C22H22N4O3/c1-2-3-8-13-26-17-12-7-4-9-14(17)19(27)18(21(26)29)20(28)25-22-23-15-10-5-6-11-16(15)24-22/h4-7,9-12,27H,2-3,8,13H2,1H3,(H2,23,24,25,28)
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PCBioAssay
n/an/a 4.73E+3n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q28C9TQN
More data for this
Ligand-Target Pair
TPA: Essential protein of the mitochondrial intermembrane space


(Saccharomyces cerevisiae S288c)
BDBM76263
PNG
(1-methyl-2-oxidanyl-4-oxidanylidene-N-pyrimidin-2-...)
Show SMILES Cn1c2ccccc2c(O)c(C(=O)Nc2ncccn2)c1=O
Show InChI InChI=1S/C15H12N4O3/c1-19-10-6-3-2-5-9(10)12(20)11(14(19)22)13(21)18-15-16-7-4-8-17-15/h2-8,20H,1H3,(H,16,17,18,21)
PDB
MMDB

Reactome pathway
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UniProtKB/SwissProt

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PC cid
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UniChem

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PCBioAssay
n/an/a 4.78E+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, CA...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2959G1S
More data for this
Ligand-Target Pair
NLRP3 protein


(Homo sapiens (Human))
BDBM76263
PNG
(1-methyl-2-oxidanyl-4-oxidanylidene-N-pyrimidin-2-...)
Show SMILES Cn1c2ccccc2c(O)c(C(=O)Nc2ncccn2)c1=O
Show InChI InChI=1S/C15H12N4O3/c1-19-10-6-3-2-5-9(10)12(20)11(14(19)22)13(21)18-15-16-7-4-8-17-15/h2-8,20H,1H3,(H,16,17,18,21)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
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PC cid
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UniChem

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PCBioAssay
n/an/a 3.18E+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/Q2RN369N
More data for this
Ligand-Target Pair