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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Kappa-type opioid receptor' and Ligand = 'BDBM54785'   
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
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM54785
PNG
(MLS000729763 | N-[1-(cyclopentylamino)-2-methyl-1-...)
Show SMILES CCC(C)(N(Cc1cccs1)C(=O)c1ccccn1)C(=O)NC1CCCC1
Show InChI InChI=1S/C21H27N3O2S/c1-3-21(2,20(26)23-16-9-4-5-10-16)24(15-17-11-8-14-27-17)19(25)18-12-6-7-13-22-18/h6-8,11-14,16H,3-5,9-10,15H2,1-2H3,(H,23,26)
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n/an/a 3.20E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics Source Affiliation: Sanford-Burnham Medical Research Institute Network: NIH Molecular Lib...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q25T3HZB
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM54785
PNG
(MLS000729763 | N-[1-(cyclopentylamino)-2-methyl-1-...)
Show SMILES CCC(C)(N(Cc1cccs1)C(=O)c1ccccn1)C(=O)NC1CCCC1
Show InChI InChI=1S/C21H27N3O2S/c1-3-21(2,20(26)23-16-9-4-5-10-16)24(15-17-11-8-14-27-17)19(25)18-12-6-7-13-22-18/h6-8,11-14,16H,3-5,9-10,15H2,1-2H3,(H,23,26)
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n/an/an/an/a 2.07E+3n/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/Q2N014Z3
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM54785
PNG
(MLS000729763 | N-[1-(cyclopentylamino)-2-methyl-1-...)
Show SMILES CCC(C)(N(Cc1cccs1)C(=O)c1ccccn1)C(=O)NC1CCCC1
Show InChI InChI=1S/C21H27N3O2S/c1-3-21(2,20(26)23-16-9-4-5-10-16)24(15-17-11-8-14-27-17)19(25)18-12-6-7-13-22-18/h6-8,11-14,16H,3-5,9-10,15H2,1-2H3,(H,23,26)
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n/an/an/an/a 806n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics Source Affiliation: Sanford-Burnham Medical Research Institute Network: NIH Molecular Lib...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q24T6GTZ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM54785
PNG
(MLS000729763 | N-[1-(cyclopentylamino)-2-methyl-1-...)
Show SMILES CCC(C)(N(Cc1cccs1)C(=O)c1ccccn1)C(=O)NC1CCCC1
Show InChI InChI=1S/C21H27N3O2S/c1-3-21(2,20(26)23-16-9-4-5-10-16)24(15-17-11-8-14-27-17)19(25)18-12-6-7-13-22-18/h6-8,11-14,16H,3-5,9-10,15H2,1-2H3,(H,23,26)
PDB

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PC cid
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n/an/an/an/a 1.86E+3n/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 (2009)


BindingDB Entry DOI: 10.7270/Q2MG7MZP
More data for this
Ligand-Target Pair