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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 375.4
BDBM34807
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 8 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
Disintegrin and metalloproteinase domain-containing protein 10


(Homo sapiens (Human))
BDBM34807
PNG
((4E)-2,3-bis(oxidanyl)-4-[[(2-propan-2-ylimino-4-t...)
Show SMILES CC(C)N=c1scc(-c2cccs2)n1N=Cc1ccc(O)c(O)c1O |w:14.15,3.2|
Show InChI InChI=1S/C17H17N3O3S2/c1-10(2)19-17-20(12(9-25-17)14-4-3-7-24-14)18-8-11-5-6-13(21)16(23)15(11)22/h3-10,21-23H,1-2H3
PDB

UniProtKB/SwissProt

B.MOAD
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PCBioAssay
n/an/a 1.28E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q25B013C
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM34807
PNG
((4E)-2,3-bis(oxidanyl)-4-[[(2-propan-2-ylimino-4-t...)
Show SMILES CC(C)N=c1scc(-c2cccs2)n1N=Cc1ccc(O)c(O)c1O |w:14.15,3.2|
Show InChI InChI=1S/C17H17N3O3S2/c1-10(2)19-17-20(12(9-25-17)14-4-3-7-24-14)18-8-11-5-6-13(21)16(23)15(11)22/h3-10,21-23H,1-2H3
PDB
MMDB

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n/an/a 3.12E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: Torrey Pines Institute for Molecul...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q21J98DJ
More data for this
Ligand-Target Pair
Group 3 secretory phospholipase A2


(Homo sapiens)
BDBM34807
PNG
((4E)-2,3-bis(oxidanyl)-4-[[(2-propan-2-ylimino-4-t...)
Show SMILES CC(C)N=c1scc(-c2cccs2)n1N=Cc1ccc(O)c(O)c1O |w:14.15,3.2|
Show InChI InChI=1S/C17H17N3O3S2/c1-10(2)19-17-20(12(9-25-17)14-4-3-7-24-14)18-8-11-5-6-13(21)16(23)15(11)22/h3-10,21-23H,1-2H3
MMDB

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n/an/a 4.13E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2CV4GCW
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Homo sapiens (Human))
BDBM34807
PNG
((4E)-2,3-bis(oxidanyl)-4-[[(2-propan-2-ylimino-4-t...)
Show SMILES CC(C)N=c1scc(-c2cccs2)n1N=Cc1ccc(O)c(O)c1O |w:14.15,3.2|
Show InChI InChI=1S/C17H17N3O3S2/c1-10(2)19-17-20(12(9-25-17)14-4-3-7-24-14)18-8-11-5-6-13(21)16(23)15(11)22/h3-10,21-23H,1-2H3
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n/an/a>5.00E+4n/an/an/an/a7.423



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
The purpose of this assay is to identify non-competititve inhibitors of human PMI. This is accomplished by using a G6PD- NADPH-coupled assay. In the ...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2CF9NFM
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM34807
PNG
((4E)-2,3-bis(oxidanyl)-4-[[(2-propan-2-ylimino-4-t...)
Show SMILES CC(C)N=c1scc(-c2cccs2)n1N=Cc1ccc(O)c(O)c1O |w:14.15,3.2|
Show InChI InChI=1S/C17H17N3O3S2/c1-10(2)19-17-20(12(9-25-17)14-4-3-7-24-14)18-8-11-5-6-13(21)16(23)15(11)22/h3-10,21-23H,1-2H3
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n/an/an/an/a 2.43E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q28P5XX5
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM34807
PNG
((4E)-2,3-bis(oxidanyl)-4-[[(2-propan-2-ylimino-4-t...)
Show SMILES CC(C)N=c1scc(-c2cccs2)n1N=Cc1ccc(O)c(O)c1O |w:14.15,3.2|
Show InChI InChI=1S/C17H17N3O3S2/c1-10(2)19-17-20(12(9-25-17)14-4-3-7-24-14)18-8-11-5-6-13(21)16(23)15(11)22/h3-10,21-23H,1-2H3
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n/an/an/an/a 3.94E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29P302B
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM34807
PNG
((4E)-2,3-bis(oxidanyl)-4-[[(2-propan-2-ylimino-4-t...)
Show SMILES CC(C)N=c1scc(-c2cccs2)n1N=Cc1ccc(O)c(O)c1O |w:14.15,3.2|
Show InChI InChI=1S/C17H17N3O3S2/c1-10(2)19-17-20(12(9-25-17)14-4-3-7-24-14)18-8-11-5-6-13(21)16(23)15(11)22/h3-10,21-23H,1-2H3
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n/an/an/an/a 2.20E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2FF3QS8
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM34807
PNG
((4E)-2,3-bis(oxidanyl)-4-[[(2-propan-2-ylimino-4-t...)
Show SMILES CC(C)N=c1scc(-c2cccs2)n1N=Cc1ccc(O)c(O)c1O |w:14.15,3.2|
Show InChI InChI=1S/C17H17N3O3S2/c1-10(2)19-17-20(12(9-25-17)14-4-3-7-24-14)18-8-11-5-6-13(21)16(23)15(11)22/h3-10,21-23H,1-2H3
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n/an/an/an/a 3.54E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q25X27BM
More data for this
Ligand-Target Pair