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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 391.4
BDBM34803
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 6 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
Huntingtin


(Homo sapiens (Human))
BDBM34803
PNG
((4E)-2,3-dihydroxy-4-[[[2-(2-methoxyethylimino)-4-...)
Show SMILES COCCN=c1scc(-c2cccs2)n1N=Cc1ccc(O)c(O)c1O |w:15.16,4.3|
Show InChI InChI=1S/C17H17N3O4S2/c1-24-7-6-18-17-20(12(10-26-17)14-3-2-8-25-14)19-9-11-4-5-13(21)16(23)15(11)22/h2-5,8-10,21-23H,6-7H2,1H3
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PCBioAssay
n/an/a 2.53E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2N58K09
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM34803
PNG
((4E)-2,3-dihydroxy-4-[[[2-(2-methoxyethylimino)-4-...)
Show SMILES COCCN=c1scc(-c2cccs2)n1N=Cc1ccc(O)c(O)c1O |w:15.16,4.3|
Show InChI InChI=1S/C17H17N3O4S2/c1-24-7-6-18-17-20(12(10-26-17)14-3-2-8-25-14)19-9-11-4-5-13(21)16(23)15(11)22/h2-5,8-10,21-23H,6-7H2,1H3
PDB
MMDB

NCI pathway
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B.MOAD
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n/an/a 5.17E+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: Nikolovska-Coleska, Univer...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q23X8539
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Homo sapiens (Human))
BDBM34803
PNG
((4E)-2,3-dihydroxy-4-[[[2-(2-methoxyethylimino)-4-...)
Show SMILES COCCN=c1scc(-c2cccs2)n1N=Cc1ccc(O)c(O)c1O |w:15.16,4.3|
Show InChI InChI=1S/C17H17N3O4S2/c1-24-7-6-18-17-20(12(10-26-17)14-3-2-8-25-14)19-9-11-4-5-13(21)16(23)15(11)22/h2-5,8-10,21-23H,6-7H2,1H3
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n/an/a 2.38E+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
RecBCD enzyme subunit RecD


(Escherichia coli str. K-12 substr. MG1655)
BDBM34803
PNG
((4E)-2,3-dihydroxy-4-[[[2-(2-methoxyethylimino)-4-...)
Show SMILES COCCN=c1scc(-c2cccs2)n1N=Cc1ccc(O)c(O)c1O |w:15.16,4.3|
Show InChI InChI=1S/C17H17N3O4S2/c1-24-7-6-18-17-20(12(10-26-17)14-3-2-8-25-14)19-9-11-4-5-13(21)16(23)15(11)22/h2-5,8-10,21-23H,6-7H2,1H3
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n/an/a>1.19E+5n/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) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2TB15CW
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM34803
PNG
((4E)-2,3-dihydroxy-4-[[[2-(2-methoxyethylimino)-4-...)
Show SMILES COCCN=c1scc(-c2cccs2)n1N=Cc1ccc(O)c(O)c1O |w:15.16,4.3|
Show InChI InChI=1S/C17H17N3O4S2/c1-24-7-6-18-17-20(12(10-26-17)14-3-2-8-25-14)19-9-11-4-5-13(21)16(23)15(11)22/h2-5,8-10,21-23H,6-7H2,1H3
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n/an/an/an/a 1.93E+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))
BDBM34803
PNG
((4E)-2,3-dihydroxy-4-[[[2-(2-methoxyethylimino)-4-...)
Show SMILES COCCN=c1scc(-c2cccs2)n1N=Cc1ccc(O)c(O)c1O |w:15.16,4.3|
Show InChI InChI=1S/C17H17N3O4S2/c1-24-7-6-18-17-20(12(10-26-17)14-3-2-8-25-14)19-9-11-4-5-13(21)16(23)15(11)22/h2-5,8-10,21-23H,6-7H2,1H3
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n/an/an/an/a 1.18E+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/Q29P302B
More data for this
Ligand-Target Pair