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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 433.9
BDBM61138
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 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
Neuropeptides B/W receptor type 1


(Homo sapiens (Human))
BDBM61138
PNG
(MLS001116239 | SMR000625808 | [4-(5-chloranyl-2-me...)
Show SMILES Cc1ccc(Cl)cc1N1CCN(CC1)C(=O)c1ccc2N(CCc2c1)S(C)(=O)=O
Show InChI InChI=1S/C21H24ClN3O3S/c1-15-3-5-18(22)14-20(15)23-9-11-24(12-10-23)21(26)17-4-6-19-16(13-17)7-8-25(19)29(2,27)28/h3-6,13-14H,7-12H2,1-2H3
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KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
PCBioAssay
n/an/a 2.35E+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) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2WH2NF9
More data for this
Ligand-Target Pair
G-protein coupled receptor 55


(Homo sapiens (Human))
BDBM61138
PNG
(MLS001116239 | SMR000625808 | [4-(5-chloranyl-2-me...)
Show SMILES Cc1ccc(Cl)cc1N1CCN(CC1)C(=O)c1ccc2N(CCc2c1)S(C)(=O)=O
Show InChI InChI=1S/C21H24ClN3O3S/c1-15-3-5-18(22)14-20(15)23-9-11-24(12-10-23)21(26)17-4-6-19-16(13-17)7-8-25(19)29(2,27)28/h3-6,13-14H,7-12H2,1-2H3
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/an/an/a 2.10E+4n/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/Q2GF0RZ3
More data for this
Ligand-Target Pair