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Compile Data Set for Download or QSAR

Found 114 hits Enz. Inhib. hit(s) with all data for entry = 4959   
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


(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


(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


(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


(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


(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


(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


(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


(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


(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


(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


(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


(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


(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


(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


(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 |t:1,4|
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


(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


(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


(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


(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


(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


(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


(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


(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


(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


(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


(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


(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


(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


(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


(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


(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


(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


(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


(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


(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


(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


(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


(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


(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


(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


(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


(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


(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


(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


(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


(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


(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


(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


(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


(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
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