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5 similar compounds to monomer 29669

Compile data set for download or QSAR
Wt: 274.3
BDBM43833
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Wt: 505.4
BDBM51937
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Wt: 489.5
BDBM54265
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Wt: 288.3
BDBM56555
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 17 hits for monomerid = 43833,51937,54265,56555   
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
Hexokinase


(Trypanosoma brucei)
BDBM43833
PNG
(2-hydroxy-N''''-(3-keto-5,5-dimethyl-cyclohexen-1-...)
Show SMILES CC1(C)CC(=O)C=C(C1)NNC(=O)c1ccccc1O
Show InChI InChI=1S/C15H18N2O3/c1-15(2)8-10(7-11(18)9-15)16-17-14(20)12-5-3-4-6-13(12)19/h3-7,16,19H,8-9H2,1-2H3,(H,17,20)
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PubMed
8.00E+3 -6.95 2.00E+6n/an/an/an/an/a25



Universite Paul Sabatier



Assay Description
Competitive inhibition assay for glucosamine derivatives on hexokinase from trypanosoma brucei. The inhibition of hexokinase by compounds was measur...


Chem Biol 9: 839-47 (2002)


Article DOI: 10.1016/S1074-5521(02)00169-2
BindingDB Entry DOI: 10.7270/Q2MC8XF1
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 2


(Homo sapiens (Human))
BDBM51937
PNG
((1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)met...)
Show SMILES NC(Nc1ccc(Cl)cc1)=NC(N)=NCCCCCCN=C(N)N=C(N)Nc1ccc(Cl)cc1
Show InChI InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)
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n/an/an/an/a 3.00E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03MH084830-01 Project Title: TR-FRET HTS Assay for Inhibitors of MEKK2-MEK5 PB1 Domain...


PubChem Bioassay (2009)


Article DOI: 10.1021/cb400088q
BindingDB Entry DOI: 10.7270/Q25Q4THK
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 2


(Homo sapiens (Human))
BDBM51937
PNG
((1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)met...)
Show SMILES NC(Nc1ccc(Cl)cc1)=NC(N)=NCCCCCCN=C(N)N=C(N)Nc1ccc(Cl)cc1
Show InChI InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)
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n/an/an/an/a 670n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03MH084830-01 Project Title: TR-FRET HTS Assay for Inhibitors of MEKK2-MEK5 PB1 Domain...


PubChem Bioassay (2009)


Article DOI: 10.1021/cb4002014
BindingDB Entry DOI: 10.7270/Q21Z42TP
More data for this
Ligand-Target Pair
nucleotide-binding oligomerization domain containing 2


(Homo sapiens (Human))
BDBM54265
PNG
(4-[2-[[3-(4-ethylphenyl)-4-keto-quinazolin-2-yl]th...)
Show SMILES CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(CC)cc1
Show InChI InChI=1S/C27H27N3O4S/c1-5-18-11-13-19(14-12-18)30-25(32)20-9-7-8-10-21(20)29-27(30)35-15-22(31)23-16(3)28-17(4)24(23)26(33)34-6-2/h7-14,28H,5-6,15H2,1-4H3
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n/an/a 7.12E+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)


Article DOI: 10.1021/cb400526n
BindingDB Entry DOI: 10.7270/Q23R0R8T
More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens (Human))
BDBM56555
PNG
(4-Methoxy-benzoic acid N'-(5,5-dimethyl-3-oxo-...)
Show SMILES COc1ccc(cc1)C(=O)NNC1=CC(=O)CC(C)(C)C1
Show InChI InChI=1S/C16H20N2O3/c1-16(2)9-12(8-13(19)10-16)17-18-15(20)11-4-6-14(21-3)7-5-11/h4-8,17H,9-10H2,1-3H3,(H,18,20)
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n/an/a 5.00E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2GH9GC8
More data for this
Ligand-Target Pair
DNA repair protein RAD51 homolog 1


(Homo sapiens (Human))
BDBM43833
PNG
(2-hydroxy-N''''-(3-keto-5,5-dimethyl-cyclohexen-1-...)
Show SMILES CC1(C)CC(=O)C=C(C1)NNC(=O)c1ccccc1O
Show InChI InChI=1S/C15H18N2O3/c1-15(2)8-10(7-11(18)9-15)16-17-14(20)12-5-3-4-6-13(12)19/h3-7,16,19H,8-9H2,1-2H3,(H,17,20)
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n/an/a 4.25E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Project Title: A screen for modulators of human Rad51, a key DNA repair protein Application Number: MH084119 Assay Submitter: Dr. Alex Mazin Submitte...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2BV7F1T
More data for this
Ligand-Target Pair
nucleotide-binding oligomerization domain containing 1


(Homo sapiens (Human))
BDBM54265
PNG
(4-[2-[[3-(4-ethylphenyl)-4-keto-quinazolin-2-yl]th...)
Show SMILES CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(CC)cc1
Show InChI InChI=1S/C27H27N3O4S/c1-5-18-11-13-19(14-12-18)30-25(32)20-9-7-8-10-21(20)29-27(30)35-15-22(31)23-16(3)28-17(4)24(23)26(33)34-6-2/h7-14,28H,5-6,15H2,1-4H3
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n/an/an/an/a 6.90E+3n/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)


Article DOI: 10.1016/j.bioorg.2013.09.002
BindingDB Entry DOI: 10.7270/Q2CN72C0
More data for this
Ligand-Target Pair
perilipin-5


(Homo sapiens (Human))
BDBM51937
PNG
((1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)met...)
Show SMILES NC(Nc1ccc(Cl)cc1)=NC(N)=NCCCCCCN=C(N)N=C(N)Nc1ccc(Cl)cc1
Show InChI InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)
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n/an/a 3.83E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q24B2ZW9
More data for this
Ligand-Target Pair
nucleotide-binding oligomerization domain containing 2


(Homo sapiens (Human))
BDBM54265
PNG
(4-[2-[[3-(4-ethylphenyl)-4-keto-quinazolin-2-yl]th...)
Show SMILES CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(CC)cc1
Show InChI InChI=1S/C27H27N3O4S/c1-5-18-11-13-19(14-12-18)30-25(32)20-9-7-8-10-21(20)29-27(30)35-15-22(31)23-16(3)28-17(4)24(23)26(33)34-6-2/h7-14,28H,5-6,15H2,1-4H3
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n/an/a 1.20E+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
Tumor necrosis factor


(Homo sapiens (Human))
BDBM54265
PNG
(4-[2-[[3-(4-ethylphenyl)-4-keto-quinazolin-2-yl]th...)
Show SMILES CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(CC)cc1
Show InChI InChI=1S/C27H27N3O4S/c1-5-18-11-13-19(14-12-18)30-25(32)20-9-7-8-10-21(20)29-27(30)35-15-22(31)23-16(3)28-17(4)24(23)26(33)34-6-2/h7-14,28H,5-6,15H2,1-4H3
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n/an/a 1.11E+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
Tumor necrosis factor


(Homo sapiens (Human))
BDBM54265
PNG
(4-[2-[[3-(4-ethylphenyl)-4-keto-quinazolin-2-yl]th...)
Show SMILES CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(CC)cc1
Show InChI InChI=1S/C27H27N3O4S/c1-5-18-11-13-19(14-12-18)30-25(32)20-9-7-8-10-21(20)29-27(30)35-15-22(31)23-16(3)28-17(4)24(23)26(33)34-6-2/h7-14,28H,5-6,15H2,1-4H3
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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)


Article DOI: 10.1002/cbic.201402089
BindingDB Entry DOI: 10.7270/Q25M6443
More data for this
Ligand-Target Pair
TPA: Essential protein of the mitochondrial intermembrane space


(Saccharomyces cerevisiae S288c)
BDBM51937
PNG
((1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)met...)
Show SMILES NC(Nc1ccc(Cl)cc1)=NC(N)=NCCCCCCN=C(N)N=C(N)Nc1ccc(Cl)cc1
Show InChI InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)
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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, CA...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2F18X6W
More data for this
Ligand-Target Pair
TPA: Essential component of the Translocase of the Inner Mitochondrial membrane (TIM23 complex)


(Saccharomyces cerevisiae S288c)
BDBM51937
PNG
((1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)met...)
Show SMILES NC(Nc1ccc(Cl)cc1)=NC(N)=NCCCCCCN=C(N)N=C(N)Nc1ccc(Cl)cc1
Show InChI InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)
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n/an/a>1.00E+5n/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/Q26D5RGW
More data for this
Ligand-Target Pair
Hepatocyte nuclear factor 4-alpha


(Homo sapiens (Human))
BDBM51937
PNG
((1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)met...)
Show SMILES NC(Nc1ccc(Cl)cc1)=NC(N)=NCCCCCCN=C(N)N=C(N)Nc1ccc(Cl)cc1
Show InChI InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)
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n/an/a 2.14E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2736PH3
More data for this
Ligand-Target Pair
perilipin-1


(Homo sapiens (Human))
BDBM51937
PNG
((1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)met...)
Show SMILES NC(Nc1ccc(Cl)cc1)=NC(N)=NCCCCCCN=C(N)N=C(N)Nc1ccc(Cl)cc1
Show InChI InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)
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n/an/a 2.86E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2CV4GBF
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM43833
PNG
(2-hydroxy-N''''-(3-keto-5,5-dimethyl-cyclohexen-1-...)
Show SMILES CC1(C)CC(=O)C=C(C1)NNC(=O)c1ccccc1O
Show InChI InChI=1S/C15H18N2O3/c1-15(2)8-10(7-11(18)9-15)16-17-14(20)12-5-3-4-6-13(12)19/h3-7,16,19H,8-9H2,1-2H3,(H,17,20)
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n/an/a>5.00E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21G0JQS
More data for this
Ligand-Target Pair
nucleotide-binding oligomerization domain containing 1


(Homo sapiens (Human))
BDBM54265
PNG
(4-[2-[[3-(4-ethylphenyl)-4-keto-quinazolin-2-yl]th...)
Show SMILES CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(CC)cc1
Show InChI InChI=1S/C27H27N3O4S/c1-5-18-11-13-19(14-12-18)30-25(32)20-9-7-8-10-21(20)29-27(30)35-15-22(31)23-16(3)28-17(4)24(23)26(33)34-6-2/h7-14,28H,5-6,15H2,1-4H3
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n/an/a 1.52E+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/Q2Z899VD
More data for this
Ligand-Target Pair