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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Kappa-type opioid receptor' and Ligand = 'BDBM62202'   
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))
BDBM62202
PNG
(4-[[(4-acetamidophenyl)sulfonylamino]methyl]-N-[2-...)
Show SMILES CN(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1)Cc1ccccc1
Show InChI InChI=1S/C26H30N4O4S/c1-20(31)29-24-12-14-25(15-13-24)35(33,34)28-18-21-8-10-23(11-9-21)26(32)27-16-17-30(2)19-22-6-4-3-5-7-22/h3-15,28H,16-19H2,1-2H3,(H,27,32)(H,29,31)
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PC cid
PC sid
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PCBioAssay
n/an/a 1.00E+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 (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2H70D7S
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM62202
PNG
(4-[[(4-acetamidophenyl)sulfonylamino]methyl]-N-[2-...)
Show SMILES CN(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1)Cc1ccccc1
Show InChI InChI=1S/C26H30N4O4S/c1-20(31)29-24-12-14-25(15-13-24)35(33,34)28-18-21-8-10-23(11-9-21)26(32)27-16-17-30(2)19-22-6-4-3-5-7-22/h3-15,28H,16-19H2,1-2H3,(H,27,32)(H,29,31)
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UniChem

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PCBioAssay
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))
BDBM62202
PNG
(4-[[(4-acetamidophenyl)sulfonylamino]methyl]-N-[2-...)
Show SMILES CN(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1)Cc1ccccc1
Show InChI InChI=1S/C26H30N4O4S/c1-20(31)29-24-12-14-25(15-13-24)35(33,34)28-18-21-8-10-23(11-9-21)26(32)27-16-17-30(2)19-22-6-4-3-5-7-22/h3-15,28H,16-19H2,1-2H3,(H,27,32)(H,29,31)
PDB

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UniProtKB/SwissProt

B.MOAD
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PC cid
PC sid
UniChem

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PCBioAssay
n/an/an/an/a>3.20E+4n/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