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PubChem AID 588763

Compile data set for download or QSAR
Found 114 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))
BDBM70287
PNG
(MLS000073782 | N-(5-Isopropyl-[1,3,4]thiadiazol-2-...)
Show SMILES CC(C)c1nnc(NC(=O)CCS(=O)(=O)c2nc(cc(n2)C(F)(F)F)-c2cccs2)s1
Show InChI InChI=1S/C17H16F3N5O3S3/c1-9(2)14-24-25-15(30-14)23-13(26)5-7-31(27,28)16-21-10(11-4-3-6-29-11)8-12(22-16)17(18,19)20/h3-4,6,8-9H,5,7H2,1-2H3,(H,23,25,26)
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n/an/an/an/a 3.37E+4n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84197
PNG
(2-[(1-naphthalen-1-yl-1,2,3,4-tetrazol-5-yl)sulfan...)
Show SMILES C(Sc1nnnn1-c1cccc2ccccc12)c1ccccn1
Show InChI InChI=1S/C17H13N5S/c1-2-9-15-13(6-1)7-5-10-16(15)22-17(19-20-21-22)23-12-14-8-3-4-11-18-14/h1-11H,12H2
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n/an/an/an/a 1.22E+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/Q2RB734K
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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n/an/an/an/a 60.7n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84211
PNG
(3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidi...)
Show SMILES COc1ccc(cc1)-c1cc(nc(n1)S(=O)(=O)CCC(=O)N1CCOCC1)C(F)(F)F
Show InChI InChI=1S/C19H20F3N3O5S/c1-29-14-4-2-13(3-5-14)15-12-16(19(20,21)22)24-18(23-15)31(27,28)11-6-17(26)25-7-9-30-10-8-25/h2-5,12H,6-11H2,1H3
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n/an/an/an/a 2.53E+4n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM44373
PNG
(2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulf...)
Show SMILES CC(Sc1nc(cc(n1)C(F)(F)F)-c1ccccc1)C(=O)N1CCCC1
Show InChI InChI=1S/C18H18F3N3OS/c1-12(16(25)24-9-5-6-10-24)26-17-22-14(13-7-3-2-4-8-13)11-15(23-17)18(19,20)21/h2-4,7-8,11-12H,5-6,9-10H2,1H3
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n/an/an/an/a 243n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84230
PNG
(MLS000537719 | N-[2-(4-allyl-5-{[2-(4-bromophenyl)...)
Show SMILES Brc1ccc(cc1)C(=O)CSc1nnc(CCNC(=O)c2cccs2)n1CC=C
Show InChI InChI=1S/C20H19BrN4O2S2/c1-2-11-25-18(9-10-22-19(27)17-4-3-12-28-17)23-24-20(25)29-13-16(26)14-5-7-15(21)8-6-14/h2-8,12H,1,9-11,13H2,(H,22,27)
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n/an/an/an/a 214n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM77324
PNG
(MLS000531823 | N-benzyl-4-(benzylsulfonylamino)-N-...)
Show SMILES CN(Cc1ccccc1)S(=O)(=O)c1ccc(NS(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C21H22N2O4S2/c1-23(16-18-8-4-2-5-9-18)29(26,27)21-14-12-20(13-15-21)22-28(24,25)17-19-10-6-3-7-11-19/h2-15,22H,16-17H2,1H3
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n/an/an/an/a 1.25E+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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM61029
PNG
(2-amino-4-(4-methoxyphenyl)-7,9-dimethyl-4H-pyrano...)
Show SMILES COc1ccc(cc1)C1C(C#N)C(=N)Oc2c1sc1nc(C)cc(C)c21
Show InChI InChI=1S/C20H17N3O2S/c1-10-8-11(2)23-20-15(10)17-18(26-20)16(14(9-21)19(22)25-17)12-4-6-13(24-3)7-5-12/h4-8,14,16,22H,1-3H3
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n/an/an/an/a 9.58E+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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM54208
PNG
(1-methyl-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazo...)
Show SMILES Cc1sc(NC(=O)c2nn(C)cc2[N+]([O-])=O)nc1-c1ccc(C)cc1
Show InChI InChI=1S/C16H15N5O3S/c1-9-4-6-11(7-5-9)13-10(2)25-16(17-13)18-15(22)14-12(21(23)24)8-20(3)19-14/h4-8H,1-3H3,(H,17,18,22)
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n/an/an/an/a 8.09E+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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM78636
PNG
(4-[2-({4-[(4-chlorobenzyl)oxy]-3-ethoxybenzyl}amin...)
Show SMILES CCOc1cc(CNCCc2ccc(cc2)S(N)(=O)=O)ccc1OCc1ccc(Cl)cc1
Show InChI InChI=1S/C24H27ClN2O4S/c1-2-30-24-15-20(7-12-23(24)31-17-19-3-8-21(25)9-4-19)16-27-14-13-18-5-10-22(11-6-18)32(26,28)29/h3-12,15,27H,2,13-14,16-17H2,1H3,(H2,26,28,29)
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n/an/an/an/a 1.61E+4n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84241
PNG
(3-Chloro-benzo[b]thiophene-2-carboxylic acid (2-me...)
Show SMILES Cc1ccc(cc1NC(=O)c1sc2ccccc2c1Cl)-c1nc2ncccc2o1
Show InChI InChI=1S/C22H14ClN3O2S/c1-12-8-9-13(22-26-20-16(28-22)6-4-10-24-20)11-15(12)25-21(27)19-18(23)14-5-2-3-7-17(14)29-19/h2-11H,1H3,(H,25,27)
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n/an/an/an/a 722n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84243
PNG
(3-Benzoylamino-1-[2-(4-benzoylamino-phenyl)-2-oxo-...)
Show SMILES O=C(C[n+]1cccc(NC(=O)c2ccccc2)c1)c1ccc(NC(=O)c2ccccc2)cc1
Show InChI InChI=1S/C27H21N3O3/c31-25(20-13-15-23(16-14-20)28-26(32)21-8-3-1-4-9-21)19-30-17-7-12-24(18-30)29-27(33)22-10-5-2-6-11-22/h1-18H,19H2,(H-,28,29,31,32,33)/p+1
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n/an/an/an/a 2.76E+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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84245
PNG
(MLS000579236 | SMR000198829 | [2-(3-methyl-1-piper...)
Show SMILES CC1CCCN(C1)c1ccc(cc1C(=O)c1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C19H20N2O3/c1-14-6-5-11-20(13-14)18-10-9-16(21(23)24)12-17(18)19(22)15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3
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n/an/an/an/a 1.22E+4n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84251
PNG
(MLS000584893 | N-(4-{5-[(4-propylphenoxy)methyl]-1...)
Show SMILES CCCc1ccc(OCc2nc(no2)-c2ccc(NC(=O)c3cccs3)cc2)cc1
Show InChI InChI=1S/C23H21N3O3S/c1-2-4-16-6-12-19(13-7-16)28-15-21-25-22(26-29-21)17-8-10-18(11-9-17)24-23(27)20-5-3-14-30-20/h3,5-14H,2,4,15H2,1H3,(H,24,27)
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n/an/an/an/a 539n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM45166
PNG
(MLS000722981 | SMR000236326 | [3,5-bis(4-methoxyph...)
Show SMILES COc1ccc(cc1)C1CC(=NN1C(=O)c1cccs1)c1ccc(OC)cc1
Show InChI InChI=1S/C22H20N2O3S/c1-26-17-9-5-15(6-10-17)19-14-20(16-7-11-18(27-2)12-8-16)24(23-19)22(25)21-4-3-13-28-21/h3-13,20H,14H2,1-2H3
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n/an/an/an/a 4.84E+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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84262
PNG
((4-methylsulfanylphenyl)-[1-[(1-pyridin-3-ylpyrrol...)
Show SMILES CSc1ccc(cc1)C(=O)C1CCCN(Cc2cccn2-c2cccnc2)C1
Show InChI InChI=1S/C23H25N3OS/c1-28-22-10-8-18(9-11-22)23(27)19-5-3-13-25(16-19)17-21-7-4-14-26(21)20-6-2-12-24-15-20/h2,4,6-12,14-15,19H,3,5,13,16-17H2,1H3
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n/an/an/an/a 566n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84193
PNG
(Furan-2-carboxylic acid [3-(2-hydroxy-5-methyl-phe...)
Show SMILES Cc1ccc(O)c(NC(=O)c2cccc(NC(=O)c3ccco3)c2)c1
Show InChI InChI=1S/C19H16N2O4/c1-12-7-8-16(22)15(10-12)21-18(23)13-4-2-5-14(11-13)20-19(24)17-6-3-9-25-17/h2-11,22H,1H3,(H,20,24)(H,21,23)
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n/an/an/an/a 132n/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/Q2RB734K
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 107n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84202
PNG
(2,6-dimethyl-4-(1-phenyl-3-thiophen-2-yl-4-pyrazol...)
Show SMILES CC1=NC(C)=C(C#N)C(C1C#N)c1cn(nc1-c1cccs1)-c1ccccc1
Show InChI InChI=1S/C22H17N5S/c1-14-17(11-23)21(18(12-24)15(2)25-14)19-13-27(16-7-4-3-5-8-16)26-22(19)20-9-6-10-28-20/h3-10,13,17,21H,1-2H3
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n/an/an/an/a 327n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM37103
PNG
(MLS000097352 | N-(4-{5-[(4-propylphenoxy)methyl]-1...)
Show SMILES CCCc1ccc(OCc2nc(no2)-c2ccc(NC(=O)c3ccco3)cc2)cc1
Show InChI InChI=1S/C23H21N3O4/c1-2-4-16-6-12-19(13-7-16)29-15-21-25-22(26-30-21)17-8-10-18(11-9-17)24-23(27)20-5-3-14-28-20/h3,5-14H,2,4,15H2,1H3,(H,24,27)
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n/an/an/an/a 161n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84205
PNG
(1-[4-(valerylamino)benzoyl]nipecotic acid ethyl es...)
Show SMILES CCCCC(=O)Nc1ccc(cc1)C(=O)N1CCCC(C1)C(=O)OCC
Show InChI InChI=1S/C20H28N2O4/c1-3-5-8-18(23)21-17-11-9-15(10-12-17)19(24)22-13-6-7-16(14-22)20(25)26-4-2/h9-12,16H,3-8,13-14H2,1-2H3,(H,21,23)
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n/an/an/an/a 5.72E+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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84213
PNG
(MLS000105611 | SMR000102589 | [2-(2,5-dimethylhex-...)
Show SMILES CC(C)=CCC(C)(C)C1OCCN1C(=O)c1ccccc1
Show InChI InChI=1S/C18H25NO2/c1-14(2)10-11-18(3,4)17-19(12-13-21-17)16(20)15-8-6-5-7-9-15/h5-10,17H,11-13H2,1-4H3
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n/an/an/an/a 3.30E+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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM31774
PNG
(CHEMBL104 | Canesten | Clotrimazole | Lotrimin | M...)
Show SMILES Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
Show InChI InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H
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n/an/an/an/a 4.69E+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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84214
PNG
((E)-2-butenedioic acid;N-[2-hydroxy-5-[(1R)-1-hydr...)
Show SMILES COc1ccc(cc1)[C@H](C)NC[C@H](O)c1ccc(O)c(NC=O)c1
Show InChI InChI=1S/C18H22N2O4/c1-12(13-3-6-15(24-2)7-4-13)19-10-18(23)14-5-8-17(22)16(9-14)20-11-21/h3-9,11-12,18-19,22-23H,10H2,1-2H3,(H,20,21)/t12-,18-/m0/s1
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n/an/an/an/a 10.8n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84216
PNG
(5-(2-furanyl)-N-[1-[(4-methylphenyl)methyl]-3-pyra...)
Show SMILES Cc1ccc(Cn2ccc(NC(=O)c3cc4nc(cc(n4n3)C(F)(F)F)-c3ccco3)n2)cc1
Show InChI InChI=1S/C23H17F3N6O2/c1-14-4-6-15(7-5-14)13-31-9-8-20(30-31)28-22(33)17-12-21-27-16(18-3-2-10-34-18)11-19(23(24,25)26)32(21)29-17/h2-12H,13H2,1H3,(H,28,30,33)
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n/an/an/an/a 220n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84233
PNG
(3-(4-morpholin-4-ylsulfonylphenyl)-N-[4-(phenoxyme...)
Show SMILES O=C(CCc1ccc(cc1)S(=O)(=O)N1CCOCC1)Nc1nc(COc2ccccc2)cs1
Show InChI InChI=1S/C23H25N3O5S2/c27-22(25-23-24-19(17-32-23)16-31-20-4-2-1-3-5-20)11-8-18-6-9-21(10-7-18)33(28,29)26-12-14-30-15-13-26/h1-7,9-10,17H,8,11-16H2,(H,24,25,27)
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n/an/an/an/a 1.40E+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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84234
PNG
(MLS000537203 | N-(4-imidazo[1,2-a]pyridin-2-ylphen...)
Show SMILES COc1ccc(CC(=O)Nc2ccc(cc2)-c2cn3ccccc3n2)cc1
Show InChI InChI=1S/C22H19N3O2/c1-27-19-11-5-16(6-12-19)14-22(26)23-18-9-7-17(8-10-18)20-15-25-13-3-2-4-21(25)24-20/h2-13,15H,14H2,1H3,(H,23,26)
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n/an/an/an/a 45n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84240
PNG
(3-(2-chloranylphenoxy)-6-phenyl-pyridazine-4-carbo...)
Show SMILES Clc1ccccc1Oc1nnc(cc1C#N)-c1ccccc1
Show InChI InChI=1S/C17H10ClN3O/c18-14-8-4-5-9-16(14)22-17-13(11-19)10-15(20-21-17)12-6-2-1-3-7-12/h1-10H
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n/an/an/an/a 173n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM41093
PNG
(3,6-bis(chloranyl)-N-[3-([1,3]oxazolo[4,5-b]pyridi...)
Show SMILES Clc1c(sc2cc(Cl)ccc12)C(=O)Nc1cccc(c1)-c1nc2ncccc2o1
Show InChI InChI=1S/C21H11Cl2N3O2S/c22-12-6-7-14-16(10-12)29-18(17(14)23)20(27)25-13-4-1-3-11(9-13)21-26-19-15(28-21)5-2-8-24-19/h1-10H,(H,25,27)
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n/an/an/an/a 7.22E+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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84246
PNG
(2-(4-Chloro-phenoxy)-6-phenyl-pyrimidine-4-carboni...)
Show SMILES Clc1ccc(Oc2nc(cc(n2)-c2ccccc2)C#N)cc1
Show InChI InChI=1S/C17H10ClN3O/c18-13-6-8-15(9-7-13)22-17-20-14(11-19)10-16(21-17)12-4-2-1-3-5-12/h1-10H
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n/an/an/an/a 1.25E+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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84250
PNG
(4-[3-(2-furanyl)-4-(3-nitrophenyl)-6-oxo-2,4-dihyd...)
Show SMILES CCOC(=O)c1ccc(cc1)N1C(c2c(n[nH]c2C1=O)-c1ccco1)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C24H18N4O6/c1-2-33-24(30)14-8-10-16(11-9-14)27-22(15-5-3-6-17(13-15)28(31)32)19-20(18-7-4-12-34-18)25-26-21(19)23(27)29/h3-13,22H,2H2,1H3,(H,25,26)
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n/an/an/an/a 571n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84253
PNG
(1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(2-fl...)
Show SMILES Fc1ccccc1OCC(=O)N1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C22H18FNO2/c23-18-9-3-6-12-21(18)26-15-22(25)24-19-10-4-1-7-16(19)13-14-17-8-2-5-11-20(17)24/h1-12H,13-15H2
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n/an/an/an/a 1.60E+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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84254
PNG
(MLS000393695 | N-(4-methyl-3-morpholin-4-ylsulfony...)
Show SMILES Cc1ccc(NC(=O)c2ccc(N3CCOCC3)c(c2)[N+]([O-])=O)cc1S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C22H26N4O7S/c1-16-2-4-18(15-21(16)34(30,31)25-8-12-33-13-9-25)23-22(27)17-3-5-19(20(14-17)26(28)29)24-6-10-32-11-7-24/h2-5,14-15H,6-13H2,1H3,(H,23,27)
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n/an/an/an/a 1.01E+4n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84255
PNG
(3-[benzyl(ethyl)sulfamoyl]-4-methoxy-N-[1-(2-norbo...)
Show SMILES CCN(Cc1ccccc1)S(=O)(=O)c1cc(ccc1OC)C(=O)NC(C)C1CC2CCC1C2
Show InChI InChI=1S/C26H34N2O4S/c1-4-28(17-19-8-6-5-7-9-19)33(30,31)25-16-22(12-13-24(25)32-3)26(29)27-18(2)23-15-20-10-11-21(23)14-20/h5-9,12-13,16,18,20-21,23H,4,10-11,14-15,17H2,1-3H3,(H,27,29)
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n/an/an/an/a 8.76E+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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84257
PNG
(4-[[2-(6,7-dihydro-5H-cyclopenta[f]benzofuran-3-yl...)
Show SMILES CCOC(=O)c1ccc(NC(=O)Cc2coc3cc4CCCc4cc23)cc1
Show InChI InChI=1S/C22H21NO4/c1-2-26-22(25)14-6-8-18(9-7-14)23-21(24)12-17-13-27-20-11-16-5-3-4-15(16)10-19(17)20/h6-11,13H,2-5,12H2,1H3,(H,23,24)
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n/an/an/an/a 7.53E+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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84259
PNG
(2-(4-chloro-3-nitro-benzoyl)benzoic acid [2-(3-cya...)
Show SMILES [O-][N+](=O)c1cc(ccc1Cl)C(=O)c1ccccc1C(=O)OCC(=O)Nc1cccc(c1)C#N
Show InChI InChI=1S/C23H14ClN3O6/c24-19-9-8-15(11-20(19)27(31)32)22(29)17-6-1-2-7-18(17)23(30)33-13-21(28)26-16-5-3-4-14(10-16)12-25/h1-11H,13H2,(H,26,28)
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n/an/an/an/a 5.27E+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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84269
PNG
(4-(2-methoxyphenoxy)-N-(1,3-thiazol-2-yl)butanamid...)
Show SMILES COc1ccccc1OCCCC(=O)Nc1nccs1
Show InChI InChI=1S/C14H16N2O3S/c1-18-11-5-2-3-6-12(11)19-9-4-7-13(17)16-14-15-8-10-20-14/h2-3,5-6,8,10H,4,7,9H2,1H3,(H,15,16,17)
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n/an/an/an/a 5.11E+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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84199
PNG
(MLS000082616 | SMR000044930 | cid_664105)
Show SMILES CC1(C)Cc2c(CO1)c(nc1sc3c(ncnc3c21)N1CCN(CCO)CC1)N1CCCC1
Show InChI InChI=1S/C24H32N6O2S/c1-24(2)13-16-17(14-32-24)21(29-5-3-4-6-29)27-23-18(16)19-20(33-23)22(26-15-25-19)30-9-7-28(8-10-30)11-12-31/h15,31H,3-14H2,1-2H3
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n/an/an/an/a 8.76E+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/Q2RB734K
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 274n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM43036
PNG
(Furan-2-ylmethyl-(5-isobutyl-2,2-dimethyl-1,4-dihy...)
Show SMILES CC(C)Cc1nc2sc3c(NCc4ccco4)ncnc3c2c2CC(C)(C)OCc12
Show InChI InChI=1S/C23H26N4O2S/c1-13(2)8-17-16-11-29-23(3,4)9-15(16)18-19-20(30-22(18)27-17)21(26-12-25-19)24-10-14-6-5-7-28-14/h5-7,12-13H,8-11H2,1-4H3,(H,24,25,26)
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n/an/an/an/a 615n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM40723
PNG
(6-(4-keto-2-thioxo-1H-quinazolin-3-yl)-N-piperonyl...)
Show SMILES O=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)NCc1ccc2OCOc2c1
Show InChI InChI=1S/C22H23N3O4S/c26-20(23-13-15-9-10-18-19(12-15)29-14-28-18)8-2-1-5-11-25-21(27)16-6-3-4-7-17(16)24-22(25)30/h3-4,6-7,9-10,12H,1-2,5,8,11,13-14H2,(H,23,26)(H,24,30)
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n/an/an/an/a 7.70n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM55475
PNG
(2-[(2,5-dimethylbenzyl)sulfanyl]-6,7-dimethoxy-3-(...)
Show SMILES COc1ccc(Cn2c(SCc3cc(C)ccc3C)nc3cc(OC)c(OC)cc3c2=N)cc1
Show InChI InChI=1S/C27H29N3O3S/c1-17-6-7-18(2)20(12-17)16-34-27-29-23-14-25(33-5)24(32-4)13-22(23)26(28)30(27)15-19-8-10-21(31-3)11-9-19/h6-14,28H,15-16H2,1-5H3
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n/an/an/an/a 8.34E+4n/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/Q2RB734K
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 629n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84244
PNG
(1-[4-(1-azepanylsulfonyl)benzoyl]-2-(ethylthio)-1H...)
Show SMILES CCSc1nc2ccccc2n1C(=O)c1ccc(cc1)S(=O)(=O)N1CCCCCC1
Show InChI InChI=1S/C22H25N3O3S2/c1-2-29-22-23-19-9-5-6-10-20(19)25(22)21(26)17-11-13-18(14-12-17)30(27,28)24-15-7-3-4-8-16-24/h5-6,9-14H,2-4,7-8,15-16H2,1H3
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n/an/an/an/a 1.25E+4n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84258
PNG
(2-{[5-(azepan-1-ylsulfonyl)-3-methyl-1-benzofuran-...)
Show SMILES Cc1c(oc2ccc(cc12)S(=O)(=O)N1CCCCCC1)C(=O)N1CCc2ccccc2C1
Show InChI InChI=1S/C25H28N2O4S/c1-18-22-16-21(32(29,30)27-13-6-2-3-7-14-27)10-11-23(22)31-24(18)25(28)26-15-12-19-8-4-5-9-20(19)17-26/h4-5,8-11,16H,2-3,6-7,12-15,17H2,1H3
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n/an/an/an/a 1.46E+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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84265
PNG
(MLS000666354 | N-ethyl-N-(2-methylphenyl)-4-(1-oxo...)
Show SMILES CCCCC(=O)Nc1ccc(cc1)C(=O)N(CC)c1ccccc1C
Show InChI InChI=1S/C21H26N2O2/c1-4-6-11-20(24)22-18-14-12-17(13-15-18)21(25)23(5-2)19-10-8-7-9-16(19)3/h7-10,12-15H,4-6,11H2,1-3H3,(H,22,24)
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n/an/an/an/a 1.75E+4n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM68368
PNG
(MLS000027475 | N-(6-Ethoxy-benzothiazol-2-yl)-2-(3...)
Show SMILES CCOc1ccc2nc(NC(=O)CSc3nc4cccnc4n3C)sc2c1
Show InChI InChI=1S/C18H17N5O2S2/c1-3-25-11-6-7-12-14(9-11)27-17(20-12)22-15(24)10-26-18-21-13-5-4-8-19-16(13)23(18)2/h4-9H,3,10H2,1-2H3,(H,20,22,24)
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n/an/an/an/a 2.44E+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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84198
PNG
(MLS000082579 | SMR000044730 | cid_663855)
Show SMILES C(CN1CCOCC1)Nc1ncnc2c1sc1nc(N3CCOCC3)c3CCCc3c21
Show InChI InChI=1S/C22H28N6O2S/c1-2-15-16(3-1)21(28-8-12-30-13-9-28)26-22-17(15)18-19(31-22)20(25-14-24-18)23-4-5-27-6-10-29-11-7-27/h14H,1-13H2,(H,23,24,25)
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n/an/an/an/a 3.34E+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/Q2RB734K
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 82.8n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM44818
PNG
(2,3-bis(oxidanyl)butanedioic acid;4-[(1R)-2-(methy...)
Show SMILES CNC[C@H](O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1
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n/an/an/an/a 1.38E+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/Q2RB734K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM66316
PNG
(2-(4-Phenyl-6-trifluoromethyl-pyrimidin-2-ylsulfan...)
Show SMILES CC(Sc1nc(cc(n1)C(F)(F)F)-c1ccccc1)C(=O)N1CCCCC1
Show InChI InChI=1S/C19H20F3N3OS/c1-13(17(26)25-10-6-3-7-11-25)27-18-23-15(14-8-4-2-5-9-14)12-16(24-18)19(20,21)22/h2,4-5,8-9,12-13H,3,6-7,10-11H2,1H3
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n/an/an/an/a 214n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM71899
PNG
(1-(2-Chloro-phenothiazin-10-yl)-2-(4-furan-2-ylmet...)
Show SMILES Clc1ccc2Sc3ccccc3N(C(=O)CSc3nnc(-c4ccncc4)n3Cc3ccco3)c2c1
Show InChI InChI=1S/C26H18ClN5O2S2/c27-18-7-8-23-21(14-18)32(20-5-1-2-6-22(20)36-23)24(33)16-35-26-30-29-25(17-9-11-28-12-10-17)31(26)15-19-4-3-13-34-19/h1-14H,15-16H2
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n/an/an/an/a 343n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84222
PNG
(1-[3-ethoxy-4-[2-(2-methoxy-4-prop-2-enyl-phenoxy)...)
Show SMILES CCOc1cc(C=Nn2cnnc2)ccc1OCCOc1ccc(CC=C)cc1OC
Show InChI InChI=1S/C23H26N4O4/c1-4-6-18-7-9-20(22(13-18)28-3)30-11-12-31-21-10-8-19(14-23(21)29-5-2)15-26-27-16-24-25-17-27/h4,7-10,13-17H,1,5-6,11-12H2,2-3H3
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n/an/an/an/a 587n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84223
PNG
(1-acetyl-N-(1,3-benzodioxol-5-yl)-5-bromo-N-ethyl-...)
Show SMILES CCN(c1ccc2OCOc2c1)S(=O)(=O)c1cc(Br)cc2CCN(C(C)=O)c12
Show InChI InChI=1S/C19H19BrN2O5S/c1-3-22(15-4-5-16-17(10-15)27-11-26-16)28(24,25)18-9-14(20)8-13-6-7-21(12(2)23)19(13)18/h4-5,8-10H,3,6-7,11H2,1-2H3
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n/an/an/an/a 1.05E+4n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84239
PNG
(MLS000549253 | N-methyl-N-(2-{4-[1-(1-naphthylsulf...)
Show SMILES CN(CCOc1ccc(cc1)-c1ccn(n1)S(=O)(=O)c1cccc2ccccc12)c1ccccn1
Show InChI InChI=1S/C27H24N4O3S/c1-30(27-11-4-5-17-28-27)19-20-34-23-14-12-22(13-15-23)25-16-18-31(29-25)35(32,33)26-10-6-8-21-7-2-3-9-24(21)26/h2-18H,19-20H2,1H3
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n/an/an/an/a 2.53E+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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM55514
PNG
((2-oxidanylidene-1,2-diphenyl-ethyl) 3-acetamido-4...)
Show SMILES CC(=O)Nc1cc(ccc1C)C(=O)OC(C(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H21NO4/c1-16-13-14-20(15-21(16)25-17(2)26)24(28)29-23(19-11-7-4-8-12-19)22(27)18-9-5-3-6-10-18/h3-15,23H,1-2H3,(H,25,26)
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n/an/an/an/a 402n/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/Q2RB734K
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 11.6n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM54912
PNG
(1-(4-Hydroxy-phenyl)-4-(4-hydroxy-phenylamino)-2-m...)
Show SMILES CCOC(=O)C1(C)CC(=Nc2ccc(O)cc2)C(=O)N1c1ccc(O)cc1
Show InChI InChI=1S/C20H20N2O5/c1-3-27-19(26)20(2)12-17(21-13-4-8-15(23)9-5-13)18(25)22(20)14-6-10-16(24)11-7-14/h4-11,23-24H,3,12H2,1-2H3
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n/an/an/an/a 1.09E+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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84252
PNG
((5-Furan-2-yl-2,2-dimethyl-1,4-dihydro-2H-3-oxa-7-...)
Show SMILES CC1(C)Cc2c(CO1)c(nc1sc3c(NCC4CCCO4)ncnc3c21)-c1ccco1
Show InChI InChI=1S/C23H24N4O3S/c1-23(2)9-14-15(11-30-23)18(16-6-4-8-29-16)27-22-17(14)19-20(31-22)21(26-12-25-19)24-10-13-5-3-7-28-13/h4,6,8,12-13H,3,5,7,9-11H2,1-2H3,(H,24,25,26)
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n/an/an/an/a 91.9n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84264
PNG
(2-{[5-(2-furyl)-2,2-dimethyl-1,4-dihydro-2H-pyrano...)
Show SMILES CC1(C)Cc2c(CO1)c(nc1sc3c(NCCO)ncnc3c21)-c1ccco1
Show InChI InChI=1S/C20H20N4O3S/c1-20(2)8-11-12(9-27-20)15(13-4-3-7-26-13)24-19-14(11)16-17(28-19)18(21-5-6-25)23-10-22-16/h3-4,7,10,25H,5-6,8-9H2,1-2H3,(H,21,22,23)
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n/an/an/an/a 13.3n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM60353
PNG
(1-(3-{3-[3-(5-Methyl-furan-2-yl)-[1,2,4]oxadiazol-...)
Show SMILES CC(=O)c1cccc(c1)S(=O)(=O)N1CCCC(C1)c1nc(no1)-c1ccc(C)o1
Show InChI InChI=1S/C20H21N3O5S/c1-13-8-9-18(27-13)19-21-20(28-22-19)16-6-4-10-23(12-16)29(25,26)17-7-3-5-15(11-17)14(2)24/h3,5,7-9,11,16H,4,6,10,12H2,1-2H3
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n/an/an/an/a 143n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84203
PNG
(4-[[1-oxo-2-(5-phenyl-2-tetrazolyl)ethyl]amino]ben...)
Show SMILES CCOC(=O)c1ccc(NC(=O)Cn2nnc(n2)-c2ccccc2)cc1
Show InChI InChI=1S/C18H17N5O3/c1-2-26-18(25)14-8-10-15(11-9-14)19-16(24)12-23-21-17(20-22-23)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H,19,24)
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n/an/an/an/a 1.18E+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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84204
PNG
(4-[[2-[5-(4-methylphenyl)-2-tetrazolyl]-1-oxoethyl...)
Show SMILES CCOC(=O)c1ccc(NC(=O)Cn2nnc(n2)-c2ccc(C)cc2)cc1
Show InChI InChI=1S/C19H19N5O3/c1-3-27-19(26)15-8-10-16(11-9-15)20-17(25)12-24-22-18(21-23-24)14-6-4-13(2)5-7-14/h4-11H,3,12H2,1-2H3,(H,20,25)
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n/an/an/an/a 158n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84210
PNG
(MLS000119700 | N-[2-(2,5-dimethoxyphenyl)ethyl]-1-...)
Show SMILES COc1ccc(OC)c(CCNC(=O)C2CCN(CC2)c2nnc(s2)-n2cccc2)c1
Show InChI InChI=1S/C22H27N5O3S/c1-29-18-5-6-19(30-2)17(15-18)7-10-23-20(28)16-8-13-27(14-9-16)22-25-24-21(31-22)26-11-3-4-12-26/h3-6,11-12,15-16H,7-10,13-14H2,1-2H3,(H,23,28)
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n/an/an/an/a 2.85E+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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84218
PNG
(1-(2,2,4-Trimethyl-4-phenyl-3,4-dihydro-2H-quinoli...)
Show SMILES CC(=O)N1c2ccccc2C(C)(CC1(C)C)c1ccccc1
Show InChI InChI=1S/C20H23NO/c1-15(22)21-18-13-9-8-12-17(18)20(4,14-19(21,2)3)16-10-6-5-7-11-16/h5-13H,14H2,1-4H3
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n/an/an/an/a 9.29E+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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84220
PNG
(MLS000538530 | N-[2-(4-allyl-5-{[2-(3-nitrophenyl)...)
Show SMILES [O-][N+](=O)c1cccc(c1)C(=O)CSc1nnc(CCNC(=O)c2cccs2)n1CC=C
Show InChI InChI=1S/C20H19N5O4S2/c1-2-10-24-18(8-9-21-19(27)17-7-4-11-30-17)22-23-20(24)31-13-16(26)14-5-3-6-15(12-14)25(28)29/h2-7,11-12H,1,8-10,13H2,(H,21,27)
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n/an/an/an/a 133n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84224
PNG
(MLS000521296 | N-[4-[5-[1-(2,4-dichlorophenoxy)eth...)
Show SMILES CC(Oc1ccc(Cl)cc1Cl)c1nc(no1)-c1ccc(NC(=O)c2ccccn2)cc1
Show InChI InChI=1S/C22H16Cl2N4O3/c1-13(30-19-10-7-15(23)12-17(19)24)22-27-20(28-31-22)14-5-8-16(9-6-14)26-21(29)18-4-2-3-11-25-18/h2-13H,1H3,(H,26,29)
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n/an/an/an/a 973n/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/Q2RB734K
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 67.2n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM67173
PNG
(7-Chloro-4-isobutyl-2,3-dihydro-1H-6-oxa-5,8,10-tr...)
Show SMILES CC(C)Cc1nc2oc3c(Cl)ncnc3c2c2CCCc12
Show InChI InChI=1S/C16H16ClN3O/c1-8(2)6-11-9-4-3-5-10(9)12-13-14(21-16(12)20-11)15(17)19-7-18-13/h7-8H,3-6H2,1-2H3
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n/an/an/an/a 1.18E+4n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM54207
PNG
(MLS000538647 | N-[4-(3,4-dimethylphenyl)-5-methyl-...)
Show SMILES Cc1sc(NC(=O)c2nn(C)cc2[N+]([O-])=O)nc1-c1ccc(C)c(C)c1
Show InChI InChI=1S/C17H17N5O3S/c1-9-5-6-12(7-10(9)2)14-11(3)26-17(18-14)19-16(23)15-13(22(24)25)8-21(4)20-15/h5-8H,1-4H3,(H,18,19,23)
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n/an/an/an/a 6.41E+4n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84235
PNG
(2-(4-chlorophenyl)-2-piperidino-N-(p-tolyl)acetami...)
Show SMILES Cc1ccc(NC(=O)C(N2CCCCC2)c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C20H23ClN2O/c1-15-5-11-18(12-6-15)22-20(24)19(23-13-3-2-4-14-23)16-7-9-17(21)10-8-16/h5-12,19H,2-4,13-14H2,1H3,(H,22,24)
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n/an/an/an/a 2.99E+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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84236
PNG
(6-(2,4-diketo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-pi...)
Show SMILES O=C(CCCCCn1c(=O)[nH]c2ccsc2c1=O)NCc1ccc2OCOc2c1
Show InChI InChI=1S/C20H21N3O5S/c24-17(21-11-13-5-6-15-16(10-13)28-12-27-15)4-2-1-3-8-23-19(25)18-14(7-9-29-18)22-20(23)26/h5-7,9-10H,1-4,8,11-12H2,(H,21,24)(H,22,26)
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n/an/an/an/a 39.3n/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/Q2RB734K
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 49.2n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84248
PNG
(2-[2-azanylidene-3-[(2-methylphenyl)methyl]benzimi...)
Show SMILES Cc1ccccc1Cn1c2ccccc2n(CC(=O)c2ccc(cc2)[N+]([O-])=O)c1=N
Show InChI InChI=1S/C23H20N4O3/c1-16-6-2-3-7-18(16)14-25-20-8-4-5-9-21(20)26(23(25)24)15-22(28)17-10-12-19(13-11-17)27(29)30/h2-13,24H,14-15H2,1H3
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n/an/an/an/a 1.52E+4n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84200
PNG
(2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methy...)
Show SMILES Cc1ccc(OCc2nnc(SCc3nc4ccccc4[nH]3)n2Cc2ccco2)cc1
Show InChI InChI=1S/C23H21N5O2S/c1-16-8-10-17(11-9-16)30-14-22-26-27-23(28(22)13-18-5-4-12-29-18)31-15-21-24-19-6-2-3-7-20(19)25-21/h2-12H,13-15H2,1H3,(H,24,25)
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n/an/an/an/a 1.08E+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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50073568
PNG
(6,7-Dimethoxy-2-piperazin-1-yl-quinazolin-4-ylamin...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCNCC1
Show InChI InChI=1S/C14H19N5O2/c1-20-11-7-9-10(8-12(11)21-2)17-14(18-13(9)15)19-5-3-16-4-6-19/h7-8,16H,3-6H2,1-2H3,(H2,15,17,18)
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n/an/an/an/a 8.61E+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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM61603
PNG
(1-(4-chlorobenzyl)-4-[4-(2-methylphenyl)-1-piperaz...)
Show SMILES Cc1ccccc1N1CCN(CC1)c1ncnc2n(Cc3ccc(Cl)cc3)ncc12
Show InChI InChI=1S/C23H23ClN6/c1-17-4-2-3-5-21(17)28-10-12-29(13-11-28)22-20-14-27-30(23(20)26-16-25-22)15-18-6-8-19(24)9-7-18/h2-9,14,16H,10-13,15H2,1H3
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n/an/an/an/a 4.09E+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/Q2RB734K
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 92.7n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84228
PNG
(6-(2,4-diketo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-(4...)
Show SMILES Fc1ccc(CNC(=O)CCCCCn2c(=O)[nH]c3ccsc3c2=O)cc1
Show InChI InChI=1S/C19H20FN3O3S/c20-14-7-5-13(6-8-14)12-21-16(24)4-2-1-3-10-23-18(25)17-15(9-11-27-17)22-19(23)26/h5-9,11H,1-4,10,12H2,(H,21,24)(H,22,26)
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n/an/an/an/a 77.6n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84231
PNG
(MLS000552803 | SMR000146318 | cid_6407382)
Show SMILES Cc1cccc(Nc2nnc(-c3ccc(cc3)C(=O)N3C[C@H]4C[C@H](C3)c3cccc(=O)n3C4)c3ccccc23)c1
Show InChI InChI=1S/C33H29N5O2/c1-21-6-4-7-26(16-21)34-32-28-9-3-2-8-27(28)31(35-36-32)23-12-14-24(15-13-23)33(40)37-18-22-17-25(20-37)29-10-5-11-30(39)38(29)19-22/h2-16,22,25H,17-20H2,1H3,(H,34,36)/t22-,25-/m1/s1
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n/an/an/an/a 1.66E+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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM67856
PNG
(2-[Ethyl-(5-isobutyl-2,2-dimethyl-1,4-dihydro-2H-3...)
Show SMILES CCN(CCO)c1ncnc2c1sc1nc(CC(C)C)c3COC(C)(C)Cc3c21
Show InChI InChI=1S/C22H30N4O2S/c1-6-26(7-8-27)20-19-18(23-12-24-20)17-14-10-22(4,5)28-11-15(14)16(9-13(2)3)25-21(17)29-19/h12-13,27H,6-11H2,1-5H3
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n/an/an/an/a 45.4n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84232
PNG
(MLS000557278 | N*1*-(2,2-Dimethyl-5-morpholin-4-yl...)
Show SMILES CC1(C)Cc2c(CO1)c(nc1sc3c(NCCN)ncnc3c21)N1CCOCC1
Show InChI InChI=1S/C20H26N6O2S/c1-20(2)9-12-13(10-28-20)18(26-5-7-27-8-6-26)25-19-14(12)15-16(29-19)17(22-4-3-21)24-11-23-15/h11H,3-10,21H2,1-2H3,(H,22,23,24)
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n/an/an/an/a 158n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM40716
PNG
(MLS000537231 | N-[[4-[(4-fluorophenyl)methoxy]-3-m...)
Show SMILES COc1cc(CNCCc2c[nH]c3ccccc23)ccc1OCc1ccc(F)cc1
Show InChI InChI=1S/C25H25FN2O2/c1-29-25-14-19(8-11-24(25)30-17-18-6-9-21(26)10-7-18)15-27-13-12-20-16-28-23-5-3-2-4-22(20)23/h2-11,14,16,27-28H,12-13,15,17H2,1H3
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n/an/an/an/a 3.67E+4n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM61609
PNG
(MLS000544709 | N-[2-[(4-chlorobenzyl)thio]-1,3-ben...)
Show SMILES Clc1ccc(CSc2nc3ccc(NC(=O)c4ccccc4C(=O)N4CCOCC4)cc3s2)cc1
Show InChI InChI=1S/C26H22ClN3O3S2/c27-18-7-5-17(6-8-18)16-34-26-29-22-10-9-19(15-23(22)35-26)28-24(31)20-3-1-2-4-21(20)25(32)30-11-13-33-14-12-30/h1-10,15H,11-14,16H2,(H,28,31)
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n/an/an/an/a 1.74E+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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM34612
PNG
(1-methyl-3,4-dihydro-2H-beta-carboline;picric acid...)
Show SMILES Oc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O
Show InChI InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H
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n/an/an/an/a 6.52E+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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM74841
PNG
(MLS000585136 | N-[3-(1,3-benzothiazol-2-yl)phenyl]...)
Show SMILES O=C(Nc1cccc(c1)-c1nc2ccccc2s1)c1cccs1
Show InChI InChI=1S/C18H12N2OS2/c21-17(16-9-4-10-22-16)19-13-6-3-5-12(11-13)18-20-14-7-1-2-8-15(14)23-18/h1-11H,(H,19,21)
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n/an/an/an/a 1.69E+4n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84263
PNG
(2-({4-[(2-furylmethyl)amino]-2-quinazolinyl}amino)...)
Show SMILES Oc1ccccc1Nc1nc(NCc2ccco2)c2ccccc2n1
Show InChI InChI=1S/C19H16N4O2/c24-17-10-4-3-9-16(17)22-19-21-15-8-2-1-7-14(15)18(23-19)20-12-13-6-5-11-25-13/h1-11,24H,12H2,(H2,20,21,22,23)
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n/an/an/an/a 492n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84267
PNG
(MLS000674147 | N-butyl-4-(2-methylpropanoylamino)-...)
Show SMILES CCCCN(C(=O)c1ccc(NC(=O)C(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C21H26N2O2/c1-4-5-15-23(19-9-7-6-8-10-19)21(25)17-11-13-18(14-12-17)22-20(24)16(2)3/h6-14,16H,4-5,15H2,1-3H3,(H,22,24)
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n/an/an/an/a 49n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84201
PNG
(4-[[5-[(4-chloranylphenoxy)methyl]-4-ethyl-1,2,4-t...)
Show SMILES CCn1c(COc2ccc(Cl)cc2)nnc1SCc1ccc(cc1)C#N
Show InChI InChI=1S/C19H17ClN4OS/c1-2-24-18(12-25-17-9-7-16(20)8-10-17)22-23-19(24)26-13-15-5-3-14(11-21)4-6-15/h3-10H,2,12-13H2,1H3
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n/an/an/an/a 2.11E+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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM75784
PNG
(2-[[5-(3-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-...)
Show SMILES Clc1cccc(c1)-c1nnc(SCc2nc3ccccc3[nH]2)n1Cc1ccco1
Show InChI InChI=1S/C21H16ClN5OS/c22-15-6-3-5-14(11-15)20-25-26-21(27(20)12-16-7-4-10-28-16)29-13-19-23-17-8-1-2-9-18(17)24-19/h1-11H,12-13H2,(H,23,24)
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n/an/an/an/a 1.01E+4n/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/Q2RB734K
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 61.1n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84212
PNG
(MLS000102878 | N-[4-(1,3-benzothiazol-2-yl)-1,3-th...)
Show SMILES O=C(CN1C(=O)CCC1=O)Nc1nc(cs1)-c1nc2ccccc2s1
Show InChI InChI=1S/C16H12N4O3S2/c21-12(7-20-13(22)5-6-14(20)23)19-16-18-10(8-24-16)15-17-9-3-1-2-4-11(9)25-15/h1-4,8H,5-7H2,(H,18,19,21)
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n/an/an/an/a 44.4n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84215
PNG
(4-[[1-oxo-2-[4-(1-pyrrolidinylsulfonyl)phenoxy]eth...)
Show SMILES CCOC(=O)c1ccc(NC(=O)COc2ccc(cc2)S(=O)(=O)N2CCCC2)cc1
Show InChI InChI=1S/C21H24N2O6S/c1-2-28-21(25)16-5-7-17(8-6-16)22-20(24)15-29-18-9-11-19(12-10-18)30(26,27)23-13-3-4-14-23/h5-12H,2-4,13-15H2,1H3,(H,22,24)
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n/an/an/an/a 162n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84217
PNG
(1-(4-morpholinyl)-2-[[4-phenyl-6-(trifluoromethyl)...)
Show SMILES CC(Sc1nc(cc(n1)C(F)(F)F)-c1ccccc1)C(=O)N1CCOCC1
Show InChI InChI=1S/C18H18F3N3O2S/c1-12(16(25)24-7-9-26-10-8-24)27-17-22-14(13-5-3-2-4-6-13)11-15(23-17)18(19,20)21/h2-6,11-12H,7-10H2,1H3
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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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84219
PNG
(MLS000538561 | N-[2-(4-allyl-5-{[2-(4-chlorophenyl...)
Show SMILES Clc1ccc(cc1)C(=O)CSc1nnc(CCNC(=O)c2cccs2)n1CC=C
Show InChI InChI=1S/C20H19ClN4O2S2/c1-2-11-25-18(9-10-22-19(27)17-4-3-12-28-17)23-24-20(25)29-13-16(26)14-5-7-15(21)8-6-14/h2-8,12H,1,9-11,13H2,(H,22,27)
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n/an/an/an/a 167n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84221
PNG
(MLS000594071 | N-(4-{4-methyl-5-[(4-methylbenzyl)t...)
Show SMILES CC(=O)Nc1ccc(cc1)-c1nnc(SCc2ccc(C)cc2)n1C
Show InChI InChI=1S/C19H20N4OS/c1-13-4-6-15(7-5-13)12-25-19-22-21-18(23(19)3)16-8-10-17(11-9-16)20-14(2)24/h4-11H,12H2,1-3H3,(H,20,24)
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n/an/an/an/a 3.60E+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/Q2RB734K
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 280n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84227
PNG
(1-[1-[4-(dibutylamino)-6-methoxy-1,3,5-triazin-2-y...)
Show SMILES CCCCN(CCCC)c1nc(OC)nc(n1)-n1nnc(C(C)=O)c1C
Show InChI InChI=1S/C17H27N7O2/c1-6-8-10-23(11-9-7-2)15-18-16(20-17(19-15)26-5)24-12(3)14(13(4)25)21-22-24/h6-11H2,1-5H3
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n/an/an/an/a 1.21E+4n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84237
PNG
(4-[2-phenyl-6-(p-tolylthio)pyrimidin-4-yl]morpholi...)
Show SMILES Cc1ccc(Sc2cc(nc(n2)-c2ccccc2)N2CCOCC2)cc1
Show InChI InChI=1S/C21H21N3OS/c1-16-7-9-18(10-8-16)26-20-15-19(24-11-13-25-14-12-24)22-21(23-20)17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3
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n/an/an/an/a 4.82E+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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM54209
PNG
(MLS000539756 | N-(3-imidazo[1,2-a]pyrimidin-2-ylph...)
Show SMILES O=S(=O)(Nc1cccc(c1)-c1cn2cccnc2n1)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C24H18N4O2S/c29-31(30,22-12-10-19(11-13-22)18-6-2-1-3-7-18)27-21-9-4-8-20(16-21)23-17-28-15-5-14-25-24(28)26-23/h1-17,27H
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n/an/an/an/a 4.33E+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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84242
PNG
(2-phenethyl-N-phenyl-benzamide | MLS000578811 | N-...)
Show SMILES O=C(Nc1ccccc1)c1ccccc1CCc1ccccc1
Show InChI InChI=1S/C21H19NO/c23-21(22-19-12-5-2-6-13-19)20-14-8-7-11-18(20)16-15-17-9-3-1-4-10-17/h1-14H,15-16H2,(H,22,23)
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n/an/an/an/a 1.70E+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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84260
PNG
(MLS000706228 | N-[3-chloranyl-4-(4-ethylpiperazin-...)
Show SMILES CCN1CCN(CC1)c1ccc(NC(=O)c2ccc(o2)[N+]([O-])=O)cc1Cl
Show InChI InChI=1S/C17H19ClN4O4/c1-2-20-7-9-21(10-8-20)14-4-3-12(11-13(14)18)19-17(23)15-5-6-16(26-15)22(24)25/h3-6,11H,2,7-10H2,1H3,(H,19,23)
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n/an/an/an/a 6.22E+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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84194
PNG
((4-{5-[1-(3-Chloro-benzenesulfonyl)-piperidin-4-yl...)
Show SMILES CN(C)c1ccc(cc1)-c1noc(n1)C1CCN(CC1)S(=O)(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C21H23ClN4O3S/c1-25(2)18-8-6-15(7-9-18)20-23-21(29-24-20)16-10-12-26(13-11-16)30(27,28)19-5-3-4-17(22)14-19/h3-9,14,16H,10-13H2,1-2H3
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n/an/an/an/a 1.23E+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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84195
PNG
(MLS000068457 | N-[2-Methyl-4-(3-methyl-[1,2,4]tria...)
Show SMILES CCC(=O)Nc1ccc(cc1C)-c1nn2c(C)nnc2s1
Show InChI InChI=1S/C14H15N5OS/c1-4-12(20)15-11-6-5-10(7-8(11)2)13-18-19-9(3)16-17-14(19)21-13/h5-7H,4H2,1-3H3,(H,15,20)
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n/an/an/an/a 3.12E+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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM36957
PNG
(2-[[5-[(4-chloranylphenoxy)methyl]-4-(furan-2-ylme...)
Show SMILES Clc1ccc(OCc2nnc(SCc3nc4ccccc4[nH]3)n2Cc2ccco2)cc1
Show InChI InChI=1S/C22H18ClN5O2S/c23-15-7-9-16(10-8-15)30-13-21-26-27-22(28(21)12-17-4-3-11-29-17)31-14-20-24-18-5-1-2-6-19(18)25-20/h1-11H,12-14H2,(H,24,25)
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n/an/an/an/a 205n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84209
PNG
(2-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfa...)
Show SMILES COc1cc(OC)nc(NC(=O)CSc2nnc(-c3ccccc3)n2C2CCCCC2)n1
Show InChI InChI=1S/C22H26N6O3S/c1-30-18-13-19(31-2)25-21(24-18)23-17(29)14-32-22-27-26-20(15-9-5-3-6-10-15)28(22)16-11-7-4-8-12-16/h3,5-6,9-10,13,16H,4,7-8,11-12,14H2,1-2H3,(H,23,24,25,29)
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n/an/an/an/a 1.05E+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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM80390
PNG
(2-[5-(4-Amino-phenyl)-4-ethyl-4H-[1,2,4]triazol-3-...)
Show SMILES CCn1c(SCC(=O)N2CCCC2)nnc1-c1ccc(N)cc1
Show InChI InChI=1S/C16H21N5OS/c1-2-21-15(12-5-7-13(17)8-6-12)18-19-16(21)23-11-14(22)20-9-3-4-10-20/h5-8H,2-4,9-11,17H2,1H3
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n/an/an/an/a 2.07E+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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84225
PNG
(MLS000530249 | N-[4-({[3-(dibutylamino)-2-quinoxal...)
Show SMILES CCCCN(CCCC)c1nc2ccccc2nc1NS(=O)(=O)c1ccc(NC(C)=O)cc1
Show InChI InChI=1S/C24H31N5O3S/c1-4-6-16-29(17-7-5-2)24-23(26-21-10-8-9-11-22(21)27-24)28-33(31,32)20-14-12-19(13-15-20)25-18(3)30/h8-15H,4-7,16-17H2,1-3H3,(H,25,30)(H,26,28)
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n/an/an/an/a 20.3n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM57148
PNG
(MLS000536423 | N-(4-{5-[1-(2,4-dichlorophenoxy)eth...)
Show SMILES CC(Oc1ccc(Cl)cc1Cl)c1nc(no1)-c1ccc(NC(=O)c2ccco2)cc1
Show InChI InChI=1S/C21H15Cl2N3O4/c1-12(29-17-9-6-14(22)11-16(17)23)21-25-19(26-30-21)13-4-7-15(8-5-13)24-20(27)18-3-2-10-28-18/h2-12H,1H3,(H,24,27)
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n/an/an/an/a 7.06E+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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM74832
PNG
(2-amino-4-phenyl-5,6-dihydro-4H-benzo[h][1]benzopy...)
Show SMILES N=C1OC2=C(CCc3ccccc23)C(C1C#N)c1ccccc1
Show InChI InChI=1S/C20H16N2O/c21-12-17-18(14-7-2-1-3-8-14)16-11-10-13-6-4-5-9-15(13)19(16)23-20(17)22/h1-9,17-18,22H,10-11H2
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n/an/an/an/a 5.25E+4n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84256
PNG
(1-(9-carbazolyl)-3-[(2-methoxyphenyl)methylamino]-...)
Show SMILES COc1ccccc1CNCC(O)Cn1c2ccccc2c2ccccc12
Show InChI InChI=1S/C23H24N2O2/c1-27-23-13-7-2-8-17(23)14-24-15-18(26)16-25-21-11-5-3-9-19(21)20-10-4-6-12-22(20)25/h2-13,18,24,26H,14-16H2,1H3
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n/an/an/an/a 1.22E+4n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84261
PNG
(3-(2-furoylamino)-4-methyl-benzoic acid [2-keto-2-...)
Show SMILES Cc1ccc(cc1NC(=O)c1ccco1)C(=O)OCC(=O)Nc1nc(cs1)-c1ccccc1
Show InChI InChI=1S/C24H19N3O5S/c1-15-9-10-17(12-18(15)25-22(29)20-8-5-11-31-20)23(30)32-13-21(28)27-24-26-19(14-33-24)16-6-3-2-4-7-16/h2-12,14H,13H2,1H3,(H,25,29)(H,26,27,28)
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n/an/an/an/a 1.41E+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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84266
PNG
(2-{[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]c...)
Show SMILES O=C(N1CCN(Cc2ccc3OCOc3c2)CC1)c1cc2c(nc3ccccn3c2=O)s1
Show InChI InChI=1S/C23H20N4O4S/c28-22-16-12-19(32-21(16)24-20-3-1-2-6-27(20)22)23(29)26-9-7-25(8-10-26)13-15-4-5-17-18(11-15)31-14-30-17/h1-6,11-12H,7-10,13-14H2
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n/an/an/an/a 69.3n/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/Q2RB734K
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM84268
PNG
(MLS000673419 | N-[1-(4-hydroxybenzyl)cyclohexyl]-2...)
Show SMILES Oc1ccc(CC2(CCCCC2)NC(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C21H25NO2/c23-19-11-9-18(10-12-19)16-21(13-5-2-6-14-21)22-20(24)15-17-7-3-1-4-8-17/h1,3-4,7-12,23H,2,5-6,13-16H2,(H,22,24)
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n/an/an/an/a 7.47E+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/Q2RB734K
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%