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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 440.5
BDBM42451
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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
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM42451
PNG
(5-hydroxy-1-methyl-4-(4-morpholinylmethyl)-2-[(phe...)
Show SMILES CCOC(=O)c1c(CSc2ccccc2)n(C)c2ccc(O)c(CN3CCOCC3)c12
Show InChI InChI=1S/C24H28N2O4S/c1-3-30-24(28)23-20(16-31-17-7-5-4-6-8-17)25(2)19-9-10-21(27)18(22(19)23)15-26-11-13-29-14-12-26/h4-10,27H,3,11-16H2,1-2H3
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UniProtKB/SwissProt

antibodypedia
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PC cid
PC sid
UniChem

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PCBioAssay
n/an/a 1.94E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2ZS2TWK
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM42451
PNG
(5-hydroxy-1-methyl-4-(4-morpholinylmethyl)-2-[(phe...)
Show SMILES CCOC(=O)c1c(CSc2ccccc2)n(C)c2ccc(O)c(CN3CCOCC3)c12
Show InChI InChI=1S/C24H28N2O4S/c1-3-30-24(28)23-20(16-31-17-7-5-4-6-8-17)25(2)19-9-10-21(27)18(22(19)23)15-26-11-13-29-14-12-26/h4-10,27H,3,11-16H2,1-2H3
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DrugBank
antibodypedia
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PC cid
PC sid
UniChem

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PCBioAssay
n/an/a>3.50E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2V1235Z
More data for this
Ligand-Target Pair
Protein LANA1


(Human herpesvirus 8)
BDBM42451
PNG
(5-hydroxy-1-methyl-4-(4-morpholinylmethyl)-2-[(phe...)
Show SMILES CCOC(=O)c1c(CSc2ccccc2)n(C)c2ccc(O)c(CN3CCOCC3)c12
Show InChI InChI=1S/C24H28N2O4S/c1-3-30-24(28)23-20(16-31-17-7-5-4-6-8-17)25(2)19-9-10-21(27)18(22(19)23)15-26-11-13-29-14-12-26/h4-10,27H,3,11-16H2,1-2H3
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/an/an/a>7.50E+4n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Primary Collaborators: Kenneth Kaye,Brigham & Womens,Boston MA,kkaye@rics.bwh.harvard.edu,617-525-4256 Chantal Beauchemin,Brigham & Womens,Boston MA,...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2HH6HHN
More data for this
Ligand-Target Pair