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PubChem AID 488935

Compile data set for download or QSAR
Found 18 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))
BDBM75566
PNG
(KSC-11-114-1 | KUC105392N | N-[2-[benzyl(tert-buty...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NCc1ccc(cc1)C(=O)NCCN(Cc1ccccc1)C(C)(C)C
Show InChI InChI=1S/C28H35N3O3S/c1-22-10-16-26(17-11-22)35(33,34)30-20-23-12-14-25(15-13-23)27(32)29-18-19-31(28(2,3)4)21-24-8-6-5-7-9-24/h5-17,30H,18-21H2,1-4H3,(H,29,32)
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n/an/a 53.5n/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/Q2V986J5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM75580
PNG
(2-(4-methylphenyl)sulfonyl-N-[2-[(phenylmethyl)-pr...)
Show SMILES CC(C)N(CCNC(=O)c1ccc2CN(CCc2c1)S(=O)(=O)c1ccc(C)cc1)Cc1ccccc1
Show InChI InChI=1S/C29H35N3O3S/c1-22(2)31(20-24-7-5-4-6-8-24)18-16-30-29(33)26-11-12-27-21-32(17-15-25(27)19-26)36(34,35)28-13-9-23(3)10-14-28/h4-14,19,22H,15-18,20-21H2,1-3H3,(H,30,33)
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n/an/a 67.5n/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/Q2V986J5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM71610
PNG
(KSC-1-256 | KUC104502N | ML190 | cid_44665680)
Show SMILES COc1ccc(cc1)N1CCN(CCCNC(=O)Cn2c3nccc(C)c3n3cccc3c2=O)CC1
Show InChI InChI=1S/C27H32N6O3/c1-20-10-12-29-26-25(20)32-14-3-5-23(32)27(35)33(26)19-24(34)28-11-4-13-30-15-17-31(18-16-30)21-6-8-22(36-2)9-7-21/h3,5-10,12,14H,4,11,13,15-19H2,1-2H3,(H,28,34)
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n/an/a 164n/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/Q2V986J5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM71613
PNG
(KSC-1-265 | KUC104505N | cid_44665679)
Show SMILES COc1ccc(N2CCN(CCCNC(=O)Cn3c4nccc(C)c4n4cccc4c3=O)CC2)c(OC)c1
Show InChI InChI=1S/C28H34N6O4/c1-20-9-11-30-27-26(20)33-13-4-6-23(33)28(36)34(27)19-25(35)29-10-5-12-31-14-16-32(17-15-31)22-8-7-21(37-2)18-24(22)38-3/h4,6-9,11,13,18H,5,10,12,14-17,19H2,1-3H3,(H,29,35)
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n/an/a 225n/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/Q2V986J5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM71612
PNG
(KSC-1-263 | KUC104504N | cid_44665685)
Show SMILES Cc1ccnc2n(CC(=O)NCCCN3CCN(CC3)c3ccc4OCOc4c3)c(=O)c3cccn3c12
Show InChI InChI=1S/C27H30N6O4/c1-19-7-9-29-26-25(19)32-11-2-4-21(32)27(35)33(26)17-24(34)28-8-3-10-30-12-14-31(15-13-30)20-5-6-22-23(16-20)37-18-36-22/h2,4-7,9,11,16H,3,8,10,12-15,17-18H2,1H3,(H,28,34)
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n/an/a 482n/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/Q2V986J5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM75585
PNG
(KSC-11-180-1 | KUC105606N | N-[2-[benzyl(cyclopent...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NCc1ccc(cc1)C(=O)NCCN(Cc1ccccc1)C1CCCC1
Show InChI InChI=1S/C29H35N3O3S/c1-23-11-17-28(18-12-23)36(34,35)31-21-24-13-15-26(16-14-24)29(33)30-19-20-32(27-9-5-6-10-27)22-25-7-3-2-4-8-25/h2-4,7-8,11-18,27,31H,5-6,9-10,19-22H2,1H3,(H,30,33)
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n/an/a 710n/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/Q2V986J5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM71611
PNG
(KSC-1-261 | KUC104503N | cid_44665687)
Show SMILES Cc1ccnc2n(CC(=O)NCCCN3CCN(CC3)c3ccc(Cl)cc3)c(=O)c3cccn3c12
Show InChI InChI=1S/C26H29ClN6O2/c1-19-9-11-29-25-24(19)32-13-2-4-22(32)26(35)33(25)18-23(34)28-10-3-12-30-14-16-31(17-15-30)21-7-5-20(27)6-8-21/h2,4-9,11,13H,3,10,12,14-18H2,1H3,(H,28,34)
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n/an/a 1.01E+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/Q2V986J5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM75588
PNG
(KSC-16-69 | KUC105609N | cid_45479168)
Show SMILES COc1ccc(cc1)N1CCN(CCCCNC(=O)Cn2c3nccc(C)c3n3cccc3c2=O)CC1
Show InChI InChI=1S/C28H34N6O3/c1-21-11-13-30-27-26(21)33-15-5-6-24(33)28(36)34(27)20-25(35)29-12-3-4-14-31-16-18-32(19-17-31)22-7-9-23(37-2)10-8-22/h5-11,13,15H,3-4,12,14,16-20H2,1-2H3,(H,29,35)
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n/an/a 1.59E+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/Q2V986J5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM71622
PNG
(KSC-1-281 | KUC104649N | cid_45100476)
Show SMILES Brc1cnc2n(CC(=O)NCCCN3CCN(CC3)c3ccc4OCOc4c3)c(=O)c3cccn3c2c1
Show InChI InChI=1S/C26H27BrN6O4/c27-18-13-21-25(29-15-18)33(26(35)20-3-1-8-32(20)21)16-24(34)28-6-2-7-30-9-11-31(12-10-30)19-4-5-22-23(14-19)37-17-36-22/h1,3-5,8,13-15H,2,6-7,9-12,16-17H2,(H,28,34)
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n/an/a 2.42E+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/Q2V986J5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM75567
PNG
(4-[[(4-butylphenyl)sulfonylamino]methyl]-N-[2-[(ph...)
Show SMILES CCCCc1ccc(cc1)S(=O)(=O)NCc1ccc(cc1)C(=O)NCCN(Cc1ccccc1)C(C)C
Show InChI InChI=1S/C30H39N3O3S/c1-4-5-9-25-14-18-29(19-15-25)37(35,36)32-22-26-12-16-28(17-13-26)30(34)31-20-21-33(24(2)3)23-27-10-7-6-8-11-27/h6-8,10-19,24,32H,4-5,9,20-23H2,1-3H3,(H,31,34)
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n/an/a 4.73E+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/Q2V986J5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM75572
PNG
(4-[(2-naphthalenylsulfonylamino)methyl]-N-[2-[(phe...)
Show SMILES CC(C)N(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc3ccccc3c2)cc1)Cc1ccccc1
Show InChI InChI=1S/C30H33N3O3S/c1-23(2)33(22-25-8-4-3-5-9-25)19-18-31-30(34)27-14-12-24(13-15-27)21-32-37(35,36)29-17-16-26-10-6-7-11-28(26)20-29/h3-17,20,23,32H,18-19,21-22H2,1-2H3,(H,31,34)
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n/an/a 5.52E+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/Q2V986J5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM71616
PNG
(KSC-1-270 | KUC104545N | cid_44828476)
Show SMILES Clc1ccc(cc1)N1CCN(CCCNC(=O)Cn2c3ncccc3n3cccc3c2=O)CC1
Show InChI InChI=1S/C25H27ClN6O2/c26-19-6-8-20(9-7-19)30-16-14-29(15-17-30)12-3-11-27-23(33)18-32-24-21(4-1-10-28-24)31-13-2-5-22(31)25(32)34/h1-2,4-10,13H,3,11-12,14-18H2,(H,27,33)
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n/an/a 6.93E+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/Q2V986J5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM75574
PNG
(4-[[(4-cyclohexylphenyl)sulfonylamino]methyl]-N-[2...)
Show SMILES CC(C)N(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(cc2)C2CCCCC2)cc1)Cc1ccccc1
Show InChI InChI=1S/C32H41N3O3S/c1-25(2)35(24-27-9-5-3-6-10-27)22-21-33-32(36)30-15-13-26(14-16-30)23-34-39(37,38)31-19-17-29(18-20-31)28-11-7-4-8-12-28/h3,5-6,9-10,13-20,25,28,34H,4,7-8,11-12,21-24H2,1-2H3,(H,33,36)
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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/Q2V986J5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM75568
PNG
(KSC-11-120-1 | KUC105394N | N-[2-[(phenylmethyl)-p...)
Show SMILES CC(C)N(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(cc2)-c2ccccc2)cc1)Cc1ccccc1
Show InChI InChI=1S/C32H35N3O3S/c1-25(2)35(24-27-9-5-3-6-10-27)22-21-33-32(36)30-15-13-26(14-16-30)23-34-39(37,38)31-19-17-29(18-20-31)28-11-7-4-8-12-28/h3-20,25,34H,21-24H2,1-2H3,(H,33,36)
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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/Q2V986J5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM75584
PNG
(4-[[(4-methylphenyl)sulfonylamino]methyl]-N-[3-(4-...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NCc1ccc(cc1)C(=O)NCCCN1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C28H34N4O3S/c1-23-8-14-27(15-9-23)36(34,35)30-22-24-10-12-25(13-11-24)28(33)29-16-5-17-31-18-20-32(21-19-31)26-6-3-2-4-7-26/h2-4,6-15,30H,5,16-22H2,1H3,(H,29,33)
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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/Q2V986J5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM71614
PNG
(KSC-1-267 | KUC104542N | cid_44828477)
Show SMILES O=C(Cn1c2ncccc2n2cccc2c1=O)NCCCN1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C25H28N6O2/c32-23(19-31-24-21(9-4-11-27-24)30-14-5-10-22(30)25(31)33)26-12-6-13-28-15-17-29(18-16-28)20-7-2-1-3-8-20/h1-5,7-11,14H,6,12-13,15-19H2,(H,26,32)
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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/Q2V986J5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM75586
PNG
(KSC-11-152-1 | KUC105607N | N-[2-(3,4-dihydro-1H-i...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NCc1ccc(cc1)C(=O)NCCN1CCc2ccccc2C1
Show InChI InChI=1S/C26H29N3O3S/c1-20-6-12-25(13-7-20)33(31,32)28-18-21-8-10-23(11-9-21)26(30)27-15-17-29-16-14-22-4-2-3-5-24(22)19-29/h2-13,28H,14-19H2,1H3,(H,27,30)
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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/Q2V986J5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM75582
PNG
(4-[[(4-methylphenyl)sulfonylamino]methyl]-N-[2-(4-...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NCc1ccc(cc1)C(=O)NCCN1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C27H32N4O3S/c1-22-7-13-26(14-8-22)35(33,34)29-21-23-9-11-24(12-10-23)27(32)28-15-16-30-17-19-31(20-18-30)25-5-3-2-4-6-25/h2-14,29H,15-21H2,1H3,(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/Q2V986J5
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%