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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 431.9
BDBM56597
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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
Kallikrein-5


(Homo sapiens (Human))
BDBM56597
PNG
(5-(1H-benzimidazol-2-ylsulfanylmethyl)-2-(4-chloro...)
Show SMILES Nc1c(c(CSc2nc3ccccc3[nH]2)nn1-c1ccc(Cl)cc1)-c1ccccc1
Show InChI InChI=1S/C23H18ClN5S/c24-16-10-12-17(13-11-16)29-22(25)21(15-6-2-1-3-7-15)20(28-29)14-30-23-26-18-8-4-5-9-19(18)27-23/h1-13H,14,25H2,(H,26,27)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
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AffyNet 
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PC cid
PC sid
UniChem

Similars

PCBioAssay
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
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM56597
PNG
(5-(1H-benzimidazol-2-ylsulfanylmethyl)-2-(4-chloro...)
Show SMILES Nc1c(c(CSc2nc3ccccc3[nH]2)nn1-c1ccc(Cl)cc1)-c1ccccc1
Show InChI InChI=1S/C23H18ClN5S/c24-16-10-12-17(13-11-16)29-22(25)21(15-6-2-1-3-7-15)20(28-29)14-30-23-26-18-8-4-5-9-19(18)27-23/h1-13H,14,25H2,(H,26,27)
PDB

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KEGG

UniProtKB/SwissProt

antibodypedia
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PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/an/an/a 7.41E+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/Q2SQ8XVD
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM56597
PNG
(5-(1H-benzimidazol-2-ylsulfanylmethyl)-2-(4-chloro...)
Show SMILES Nc1c(c(CSc2nc3ccccc3[nH]2)nn1-c1ccc(Cl)cc1)-c1ccccc1
Show InChI InChI=1S/C23H18ClN5S/c24-16-10-12-17(13-11-16)29-22(25)21(15-6-2-1-3-7-15)20(28-29)14-30-23-26-18-8-4-5-9-19(18)27-23/h1-13H,14,25H2,(H,26,27)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/an/an/a 6.65E+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/Q2251GM6
More data for this
Ligand-Target Pair