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PubChem AID 488826

Compile data set for download or QSAR
Found 11 hits of Enzyme Inhibition Constant Data   
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))		BDBM75558
PNG
(4-[(benzylsulfonylamino)methyl]-N-[2-[(4-methoxyph...)
Show SMILES COc1ccc(CN(CCNC(=O)c2ccc(CNS(=O)(=O)Cc3ccccc3)cc2)C(C)C)cc1
Show InChI InChI=1S/C28H35N3O4S/c1-22(2)31(20-24-11-15-27(35-3)16-12-24)18-17-29-28(32)26-13-9-23(10-14-26)19-30-36(33,34)21-25-7-5-4-6-8-25/h4-16,22,30H,17-21H2,1-3H3,(H,29,32)
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n/an/a 452n/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/Q2M043V5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM75556
PNG
(4-[[(4-cyanophenyl)sulfonylamino]methyl]-N-[2-[(ph...)
Show SMILES CC(C)N(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(cc2)C#N)cc1)Cc1ccccc1
Show InChI InChI=1S/C27H30N4O3S/c1-21(2)31(20-24-6-4-3-5-7-24)17-16-29-27(32)25-12-8-23(9-13-25)19-30-35(33,34)26-14-10-22(18-28)11-15-26/h3-15,21,30H,16-17,19-20H2,1-2H3,(H,29,32)
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n/an/a 1.36E+3n/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/Q2M043V5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM75555
PNG
(4-[[(2-methylphenyl)sulfonylamino]methyl]-N-[2-[(p...)
Show SMILES CC(C)N(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccccc2C)cc1)Cc1ccccc1
Show InChI InChI=1S/C27H33N3O3S/c1-21(2)30(20-24-10-5-4-6-11-24)18-17-28-27(31)25-15-13-23(14-16-25)19-29-34(32,33)26-12-8-7-9-22(26)3/h4-16,21,29H,17-20H2,1-3H3,(H,28,31)
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n/an/a 2.34E+3n/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/Q2M043V5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM75562
PNG
(KSC-11-86-1 | KUC104619N | N-[2-[methyl-[(1R)-1-ph...)
Show SMILES C[C@@H](N(C)CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(C)cc2)cc1)c1ccccc1
Show InChI InChI=1S/C26H31N3O3S/c1-20-9-15-25(16-10-20)33(31,32)28-19-22-11-13-24(14-12-22)26(30)27-17-18-29(3)21(2)23-7-5-4-6-8-23/h4-16,21,28H,17-19H2,1-3H3,(H,27,30)/t21-/m1/s1
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n/an/a 2.40E+3n/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/Q2M043V5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM75557
PNG
(KSC-11-76-1 | KUC104614N | N-[2-[(phenylmethyl)-pr...)
Show SMILES CC(C)N(CCNC(=O)c1ccc(CNS(=O)(=O)Cc2ccccc2)cc1)Cc1ccccc1
Show InChI InChI=1S/C27H33N3O3S/c1-22(2)30(20-24-9-5-3-6-10-24)18-17-28-27(31)26-15-13-23(14-16-26)19-29-34(32,33)21-25-11-7-4-8-12-25/h3-16,22,29H,17-21H2,1-2H3,(H,28,31)
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n/an/a 3.50E+3n/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/Q2M043V5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM75564
PNG
(KSC-1-274 | KUC104621N | cid_44968273)
Show SMILES Cc1ccc(cc1)N1CCN(CCCNC(=O)Cn2c3ncc(Br)cc3n3cccc3c2=O)CC1
Show InChI InChI=1S/C26H29BrN6O2/c1-19-5-7-21(8-6-19)31-14-12-30(13-15-31)10-3-9-28-24(34)18-33-25-23(16-20(27)17-29-25)32-11-2-4-22(32)26(33)35/h2,4-8,11,16-17H,3,9-10,12-15,18H2,1H3,(H,28,34)
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n/an/a 3.86E+3n/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/Q2M043V5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM75560
PNG
(4-[[(4-methylphenyl)sulfonylamino]methyl]-N-[2-[2-...)
Show SMILES CC(C)CN(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(C)cc2)cc1)Cc1ccccc1
Show InChI InChI=1S/C28H35N3O3S/c1-22(2)20-31(21-25-7-5-4-6-8-25)18-17-29-28(32)26-13-11-24(12-14-26)19-30-35(33,34)27-15-9-23(3)10-16-27/h4-16,22,30H,17-21H2,1-3H3,(H,29,32)
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n/an/a 4.33E+3n/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/Q2M043V5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM75563
PNG
(KSC-11-79-1 | KUC104620N | N-[2-[(4-methoxyphenyl)...)
Show SMILES COc1ccc(CN(CCNC(=O)c2cccc(CNS(=O)(=O)c3ccc(C)cc3)c2)C(C)C)cc1
Show InChI InChI=1S/C28H35N3O4S/c1-21(2)31(20-23-10-12-26(35-4)13-11-23)17-16-29-28(32)25-7-5-6-24(18-25)19-30-36(33,34)27-14-8-22(3)9-15-27/h5-15,18,21,30H,16-17,19-20H2,1-4H3,(H,29,32)
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n/an/a 9.03E+3n/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/Q2M043V5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM75559
PNG
(3-[[(4-methylphenyl)sulfonylamino]methyl]-N-[2-[(p...)
Show SMILES CC(C)N(CCNC(=O)c1cccc(CNS(=O)(=O)c2ccc(C)cc2)c1)Cc1ccccc1
Show InChI InChI=1S/C27H33N3O3S/c1-21(2)30(20-23-8-5-4-6-9-23)17-16-28-27(31)25-11-7-10-24(18-25)19-29-34(32,33)26-14-12-22(3)13-15-26/h4-15,18,21,29H,16-17,19-20H2,1-3H3,(H,28,31)
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n/an/a>2.00E+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/Q2M043V5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM75565
PNG
(KSC-1-276 | KUC104622N | cid_44968279)
Show SMILES Brc1cnc2n(CC(=O)NCCCN3CCN(CC3)c3ccccc3)c(=O)c3cccn3c2c1
Show InChI InChI=1S/C25H27BrN6O2/c26-19-16-22-24(28-17-19)32(25(34)21-8-4-11-31(21)22)18-23(33)27-9-5-10-29-12-14-30(15-13-29)20-6-2-1-3-7-20/h1-4,6-8,11,16-17H,5,9-10,12-15,18H2,(H,27,33)
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n/an/a>2.00E+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/Q2M043V5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM75561
PNG
(4-[[(4-methylphenyl)sulfonylamino]methyl]-N-[2-[(4...)
Show SMILES CC(C)N(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(C)cc2)cc1)Cc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C27H32N4O5S/c1-20(2)30(19-23-8-12-25(13-9-23)31(33)34)17-16-28-27(32)24-10-6-22(7-11-24)18-29-37(35,36)26-14-4-21(3)5-15-26/h4-15,20,29H,16-19H2,1-3H3,(H,28,32)
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n/an/a>2.00E+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/Q2M043V5
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%