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PubChem AID 588775

Compile data set for download or QSAR
Found 20 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
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84315
PNG
(MLS001122460 | SMR000671719 | [4-[1-[(4-ethylpheny...)
Show SMILES CCc1ccc(CN2CCC(CC2)Oc2ccc(cc2)C(=O)N2CCCCC2)cc1
Show InChI InChI=1S/C26H34N2O2/c1-2-21-6-8-22(9-7-21)20-27-18-14-25(15-19-27)30-24-12-10-23(11-13-24)26(29)28-16-4-3-5-17-28/h6-13,25H,2-5,14-20H2,1H3
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n/an/an/an/a 1.83E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: R03 MH093192-01 Project Title: HTS for Non-Canonical Ligands for Beta 2 Adrenergic Receptor...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2GX493V
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84320
PNG
(4-[2-[(4-chlorophenyl)sulfonyl-methyl-amino]acetyl...)
Show SMILES CCOC(=O)N1CCN(CC1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C16H22ClN3O5S/c1-3-25-16(22)20-10-8-19(9-11-20)15(21)12-18(2)26(23,24)14-6-4-13(17)5-7-14/h4-7H,3,8-12H2,1-2H3
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n/an/an/an/a 987n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: R03 MH093192-01 Project Title: HTS for Non-Canonical Ligands for Beta 2 Adrenergic Receptor...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2GX493V
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84331
PNG
(MLS001083234 | SMR000655325 | [4-[1-[(4-fluorophen...)
Show SMILES Fc1ccc(CN2CCC(CC2)Oc2ccc(cc2)C(=O)N2CCCC2)cc1
Show InChI InChI=1S/C23H27FN2O2/c24-20-7-3-18(4-8-20)17-25-15-11-22(12-16-25)28-21-9-5-19(6-10-21)23(27)26-13-1-2-14-26/h3-10,22H,1-2,11-17H2
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n/an/an/an/a 5.28E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: R03 MH093192-01 Project Title: HTS for Non-Canonical Ligands for Beta 2 Adrenergic Receptor...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2GX493V
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84229
PNG
(2-(4-tert-butylphenoxy)-N-(4-[1,3]oxazolo[5,4-b]py...)
Show SMILES CC(C)(C)c1ccc(OCC(=O)Nc2ccc(cc2)-c2nc3cccnc3o2)cc1
Show InChI InChI=1S/C24H23N3O3/c1-24(2,3)17-8-12-19(13-9-17)29-15-21(28)26-18-10-6-16(7-11-18)22-27-20-5-4-14-25-23(20)30-22/h4-14H,15H2,1-3H3,(H,26,28)
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n/an/an/an/a 19.9n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: R03 MH093192-01 Project Title: HTS for Non-Canonical Ligands for Beta 2 Adrenergic Receptor...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2GX493V
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84238
PNG
(2-(4-chlorophenyl)sulfanyl-N-[4-([1,3]oxazolo[4,5-...)
Show SMILES Clc1ccc(SCC(=O)Nc2ccc(cc2)-c2nc3ncccc3o2)cc1
Show InChI InChI=1S/C20H14ClN3O2S/c21-14-5-9-16(10-6-14)27-12-18(25)23-15-7-3-13(4-8-15)20-24-19-17(26-20)2-1-11-22-19/h1-11H,12H2,(H,23,25)
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n/an/an/an/a 7.91n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: R03 MH093192-01 Project Title: HTS for Non-Canonical Ligands for Beta 2 Adrenergic Receptor...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2GX493V
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84333
PNG
(MLS001126785 | SMR000665720 | [4-[1-[(2-fluoranyl-...)
Show SMILES COc1ccc(CN2CCC(CC2)Oc2ccc(cc2)C(=O)N2CCCC2)c(F)c1
Show InChI InChI=1S/C24H29FN2O3/c1-29-22-9-6-19(23(25)16-22)17-26-14-10-21(11-15-26)30-20-7-4-18(5-8-20)24(28)27-12-2-3-13-27/h4-9,16,21H,2-3,10-15,17H2,1H3
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n/an/an/an/a 5.42E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: R03 MH093192-01 Project Title: HTS for Non-Canonical Ligands for Beta 2 Adrenergic Receptor...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2GX493V
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84338
PNG
(MLS001167739 | N-[4-(2-pyridin-3-ylpiperidin-1-yl)...)
Show SMILES CCCCC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCCCC1c1cccnc1
Show InChI InChI=1S/C21H27N3O3S/c1-2-3-9-21(25)23-18-10-12-19(13-11-18)28(26,27)24-15-5-4-8-20(24)17-7-6-14-22-16-17/h6-7,10-14,16,20H,2-5,8-9,15H2,1H3,(H,23,25)
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n/an/an/an/a 32.2n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: R03 MH093192-01 Project Title: HTS for Non-Canonical Ligands for Beta 2 Adrenergic Receptor...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2GX493V
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84208
PNG
(MLS000065352 | N-[2-keto-2-[4-(2-pyridyl)piperazin...)
Show SMILES CN(CC(=O)N1CCN(CC1)c1ccccn1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C18H22N4O3S/c1-20(26(24,25)16-7-3-2-4-8-16)15-18(23)22-13-11-21(12-14-22)17-9-5-6-10-19-17/h2-10H,11-15H2,1H3
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n/an/an/an/a 43.5n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: R03 MH093192-01 Project Title: HTS for Non-Canonical Ligands for Beta 2 Adrenergic Receptor...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2GX493V
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM40987
PNG
(MLS000109444 | N-[(4E)-4-(3H-1,3-benzoxazol-2-ylid...)
Show SMILES CCc1ccc(OCC(=O)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)cc1
Show InChI InChI=1S/C23H20N2O4/c1-2-15-7-10-17(11-8-15)28-14-22(27)24-16-9-12-18(20(26)13-16)23-25-19-5-3-4-6-21(19)29-23/h3-13,26H,2,14H2,1H3,(H,24,27)
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n/an/an/an/a 261n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: R03 MH093192-01 Project Title: HTS for Non-Canonical Ligands for Beta 2 Adrenergic Receptor...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2GX493V
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM73035
PNG
(5-Nitro-furan-2-carboxylic acid (4-oxazolo[4,5-b]p...)
Show SMILES [O-][N+](=O)c1ccc(o1)C(=O)Nc1ccc(cc1)-c1nc2ncccc2o1
Show InChI InChI=1S/C17H10N4O5/c22-16(13-7-8-14(25-13)21(23)24)19-11-5-3-10(4-6-11)17-20-15-12(26-17)2-1-9-18-15/h1-9H,(H,19,22)
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n/an/an/an/a 152n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: R03 MH093192-01 Project Title: HTS for Non-Canonical Ligands for Beta 2 Adrenergic Receptor...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2GX493V
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84207
PNG
(4-bromanyl-N-methyl-N-[2-oxidanylidene-2-(4-pyridi...)
Show SMILES CN(CC(=O)N1CCN(CC1)c1ccccn1)S(=O)(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C18H21BrN4O3S/c1-21(27(25,26)16-7-5-15(19)6-8-16)14-18(24)23-12-10-22(11-13-23)17-4-2-3-9-20-17/h2-9H,10-14H2,1H3
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n/an/an/an/a 19.1n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: R03 MH093192-01 Project Title: HTS for Non-Canonical Ligands for Beta 2 Adrenergic Receptor...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2GX493V
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM40982
PNG
(2-(2,4-dimethylphenoxy)-N-(4-[1,3]oxazolo[4,5-b]py...)
Show SMILES Cc1ccc(OCC(=O)Nc2ccc(cc2)-c2nc3ncccc3o2)c(C)c1
Show InChI InChI=1S/C22H19N3O3/c1-14-5-10-18(15(2)12-14)27-13-20(26)24-17-8-6-16(7-9-17)22-25-21-19(28-22)4-3-11-23-21/h3-12H,13H2,1-2H3,(H,24,26)
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n/an/an/an/a 503n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: R03 MH093192-01 Project Title: HTS for Non-Canonical Ligands for Beta 2 Adrenergic Receptor...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2GX493V
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84247
PNG
(MLS000580064 | N-[4-(1H-benzimidazol-2-yl)phenyl]-...)
Show SMILES Cc1ccc(SCC(=O)Nc2ccc(cc2)-c2nc3ccccc3[nH]2)cc1
Show InChI InChI=1S/C22H19N3OS/c1-15-6-12-18(13-7-15)27-14-21(26)23-17-10-8-16(9-11-17)22-24-19-4-2-3-5-20(19)25-22/h2-13H,14H2,1H3,(H,23,26)(H,24,25)
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n/an/an/an/a 6.82n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: R03 MH093192-01 Project Title: HTS for Non-Canonical Ligands for Beta 2 Adrenergic Receptor...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2GX493V
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM53557
PNG
(2-(4-methylphenoxy)-N-(4-[1,3]oxazolo[4,5-b]pyridi...)
Show SMILES Cc1ccc(OCC(=O)Nc2ccc(cc2)-c2nc3ncccc3o2)cc1
Show InChI InChI=1S/C21H17N3O3/c1-14-4-10-17(11-5-14)26-13-19(25)23-16-8-6-15(7-9-16)21-24-20-18(27-21)3-2-12-22-20/h2-12H,13H2,1H3,(H,23,25)
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n/an/an/an/a 15.5n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: R03 MH093192-01 Project Title: HTS for Non-Canonical Ligands for Beta 2 Adrenergic Receptor...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2GX493V
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM82688
PNG
(MLS000580535 | N-[4-[5-(2-furanyl)-1,3,4-oxadiazol...)
Show SMILES Cc1ccc(SCC(=O)Nc2ccc(cc2)-c2nnc(o2)-c2ccco2)cc1
Show InChI InChI=1S/C21H17N3O3S/c1-14-4-10-17(11-5-14)28-13-19(25)22-16-8-6-15(7-9-16)20-23-24-21(27-20)18-3-2-12-26-18/h2-12H,13H2,1H3,(H,22,25)
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n/an/an/an/a 713n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: R03 MH093192-01 Project Title: HTS for Non-Canonical Ligands for Beta 2 Adrenergic Receptor...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2GX493V
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84328
PNG
(MLS001100508 | SMR000655116 | [4-[1-[(4-methylsulf...)
Show SMILES CSc1ccc(CN2CCC(CC2)Oc2ccc(cc2)C(=O)N2CCCC2)cc1
Show InChI InChI=1S/C24H30N2O2S/c1-29-23-10-4-19(5-11-23)18-25-16-12-22(13-17-25)28-21-8-6-20(7-9-21)24(27)26-14-2-3-15-26/h4-11,22H,2-3,12-18H2,1H3
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n/an/an/an/a 348n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: R03 MH093192-01 Project Title: HTS for Non-Canonical Ligands for Beta 2 Adrenergic Receptor...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2GX493V
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84196
PNG
(MLS000038070 | N-[4-(2-pyridin-3-ylpiperidin-1-yl)...)
Show SMILES CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCCCC1c1cccnc1
Show InChI InChI=1S/C18H21N3O3S/c1-14(22)20-16-7-9-17(10-8-16)25(23,24)21-12-3-2-6-18(21)15-5-4-11-19-13-15/h4-5,7-11,13,18H,2-3,6,12H2,1H3,(H,20,22)
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n/an/an/an/a 23.3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: R03 MH093192-01 Project Title: HTS for Non-Canonical Ligands for Beta 2 Adrenergic Receptor...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2GX493V
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84272
PNG
(2,6-bis(fluoranyl)-N-[4-(2-pyridin-3-ylpiperidin-1...)
Show SMILES Fc1cccc(F)c1C(=O)Nc1ccc(cc1)S(=O)(=O)N1CCCCC1c1cccnc1
Show InChI InChI=1S/C23H21F2N3O3S/c24-19-6-3-7-20(25)22(19)23(29)27-17-9-11-18(12-10-17)32(30,31)28-14-2-1-8-21(28)16-5-4-13-26-15-16/h3-7,9-13,15,21H,1-2,8,14H2,(H,27,29)
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n/an/an/an/a 119n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: R03 MH093192-01 Project Title: HTS for Non-Canonical Ligands for Beta 2 Adrenergic Receptor...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2GX493V
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84226
PNG
(4-[[1-oxo-2-[4-(1-piperidinylsulfonyl)phenoxy]ethy...)
Show SMILES COC(=O)c1ccc(NC(=O)COc2ccc(cc2)S(=O)(=O)N2CCCCC2)cc1
Show InChI InChI=1S/C21H24N2O6S/c1-28-21(25)16-5-7-17(8-6-16)22-20(24)15-29-18-9-11-19(12-10-18)30(26,27)23-13-3-2-4-14-23/h5-12H,2-4,13-15H2,1H3,(H,22,24)
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n/an/an/an/a 225n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: R03 MH093192-01 Project Title: HTS for Non-Canonical Ligands for Beta 2 Adrenergic Receptor...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2GX493V
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84206
PNG
(MLS000064236 | N,4-dimethyl-N-[2-oxidanylidene-2-(...)
Show SMILES CN(CC(=O)N1CCN(CC1)c1ccccn1)S(=O)(=O)c1ccc(C)cc1
Show InChI InChI=1S/C19H24N4O3S/c1-16-6-8-17(9-7-16)27(25,26)21(2)15-19(24)23-13-11-22(12-14-23)18-5-3-4-10-20-18/h3-10H,11-15H2,1-2H3
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MMDB

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PC cid
PC sid
PDB
UniChem

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PCBioAssay
n/an/an/an/a 10.2n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: R03 MH093192-01 Project Title: HTS for Non-Canonical Ligands for Beta 2 Adrenergic Receptor...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2GX493V
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%