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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 414.5
BDBM58070
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 3 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
Streptokinase A


(Streptococcus pyogenes M1 GAS)
BDBM58070
PNG
(2-[(E)-[3-(3-methoxypropyl)-4-oxidanylidene-2-sulf...)
Show SMILES COCCCN1C(=S)S\C(=C\c2nc(C#N)c(Nc3ccc(C)cc3)o2)C1=O
Show InChI InChI=1S/C19H18N4O3S2/c1-12-4-6-13(7-5-12)21-17-14(11-20)22-16(26-17)10-15-18(24)23(19(27)28-15)8-3-9-25-2/h4-7,10,21H,3,8-9H2,1-2H3/b15-10+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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PC cid
PC sid
UniChem

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PCBioAssay
n/an/an/an/a 1.50E+5n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: Group A streptococcus, GAS, streptokinase, expression, virulence, inhibition, dose response, EC50 Assay Overview: The goal of this assa...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2736PBV
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM58070
PNG
(2-[(E)-[3-(3-methoxypropyl)-4-oxidanylidene-2-sulf...)
Show SMILES COCCCN1C(=S)S\C(=C\c2nc(C#N)c(Nc3ccc(C)cc3)o2)C1=O
Show InChI InChI=1S/C19H18N4O3S2/c1-12-4-6-13(7-5-12)21-17-14(11-20)22-16(26-17)10-15-18(24)23(19(27)28-15)8-3-9-25-2/h4-7,10,21H,3,8-9H2,1-2H3/b15-10+
PDB

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KEGG

UniProtKB/SwissProt

antibodypedia
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PC cid
PC sid
UniChem

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PCBioAssay
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/Q2SQ8XVD
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM58070
PNG
(2-[(E)-[3-(3-methoxypropyl)-4-oxidanylidene-2-sulf...)
Show SMILES COCCCN1C(=S)S\C(=C\c2nc(C#N)c(Nc3ccc(C)cc3)o2)C1=O
Show InChI InChI=1S/C19H18N4O3S2/c1-12-4-6-13(7-5-12)21-17-14(11-20)22-16(26-17)10-15-18(24)23(19(27)28-15)8-3-9-25-2/h4-7,10,21H,3,8-9H2,1-2H3/b15-10+
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
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/Q2251GM6
More data for this
Ligand-Target Pair