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PubChem AID 623947

Compile data set for download or QSAR
Found 22 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


(Homo sapiens (Human))		BDBM91488
PNG
(1-[[5-(methoxymethyl)-2-furanyl]methyl]-N-[4-(3-me...)
Show SMILES COCc1ccc(CN2CCCC(C2)C(=O)Nc2ccc(cc2)-c2cccc(OC)c2)o1
Show InChI InChI=1S/C26H30N2O4/c1-30-18-25-13-12-24(32-25)17-28-14-4-6-21(16-28)26(29)27-22-10-8-19(9-11-22)20-5-3-7-23(15-20)31-2/h3,5,7-13,15,21H,4,6,14,16-18H2,1-2H3,(H,27,29)
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n/an/an/an/a 6.08E+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 (2012)


BindingDB Entry DOI: 10.7270/Q2MC8XM8
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 1.71E+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 (2012)


BindingDB Entry DOI: 10.7270/Q2MC8XM8
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM84336
PNG
(MLS001126734 | N-[4-(3-fluorophenyl)phenyl]-1-[(2-...)
Show SMILES Cc1ncc(CN2CCCC(C2)C(=O)Nc2ccc(cc2)-c2cccc(F)c2)s1
Show InChI InChI=1S/C23H24FN3OS/c1-16-25-13-22(29-16)15-27-11-3-5-19(14-27)23(28)26-21-9-7-17(8-10-21)18-4-2-6-20(24)12-18/h2,4,6-10,12-13,19H,3,5,11,14-15H2,1H3,(H,26,28)
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n/an/an/an/a 731n/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 (2012)


BindingDB Entry DOI: 10.7270/Q2MC8XM8
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 6.43n/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 (2012)


BindingDB Entry DOI: 10.7270/Q2MC8XM8
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 6.90n/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 (2012)


BindingDB Entry DOI: 10.7270/Q2MC8XM8
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 1.53n/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 (2012)


BindingDB Entry DOI: 10.7270/Q2MC8XM8
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM84271
PNG
(2-(4-chlorophenyl)-2-morpholino-N-(p-tolyl)acetami...)
Show SMILES Cc1ccc(NC(=O)C(N2CCOCC2)c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C19H21ClN2O2/c1-14-2-8-17(9-3-14)21-19(23)18(22-10-12-24-13-11-22)15-4-6-16(20)7-5-15/h2-9,18H,10-13H2,1H3,(H,21,23)
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n/an/an/an/a 1.51E+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 (2012)


BindingDB Entry DOI: 10.7270/Q2MC8XM8
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 88.3n/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 (2012)


BindingDB Entry DOI: 10.7270/Q2MC8XM8
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM84309
PNG
(MLS001072631 | N-methyl-5-[(6-methyl-3-pyridyl)oxy...)
Show SMILES CN(Cc1cnn(c1)-c1ccccc1C)C(=O)c1cc(COc2ccc(C)nc2)on1
Show InChI InChI=1S/C23H23N5O3/c1-16-6-4-5-7-22(16)28-14-18(11-25-28)13-27(3)23(29)21-10-20(31-26-21)15-30-19-9-8-17(2)24-12-19/h4-12,14H,13,15H2,1-3H3
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n/an/an/an/a 55.5n/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 (2012)


BindingDB Entry DOI: 10.7270/Q2MC8XM8
More data for this
Ligand-Target Pair
Beta-2 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 9.77n/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 (2012)


BindingDB Entry DOI: 10.7270/Q2MC8XM8
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 14.3n/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 (2012)


BindingDB Entry DOI: 10.7270/Q2MC8XM8
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 5.48n/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 (2012)


BindingDB Entry DOI: 10.7270/Q2MC8XM8
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM54157
PNG
(1-(4-chlorobenzyl)-3,7-dimethyl-8-[4-(2-pyridyl)pi...)
Show SMILES Cn1c(nc2n(C)c(=O)n(Cc3ccc(Cl)cc3)c(=O)c12)N1CCN(CC1)c1ccccn1
Show InChI InChI=1S/C23H24ClN7O2/c1-27-19-20(26-22(27)30-13-11-29(12-14-30)18-5-3-4-10-25-18)28(2)23(33)31(21(19)32)15-16-6-8-17(24)9-7-16/h3-10H,11-15H2,1-2H3
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n/an/an/an/a 7.40n/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 (2012)


BindingDB Entry DOI: 10.7270/Q2MC8XM8
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 60.9n/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 (2012)


BindingDB Entry DOI: 10.7270/Q2MC8XM8
More data for this
Ligand-Target Pair
Beta-2 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 14.3n/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 (2012)


BindingDB Entry DOI: 10.7270/Q2MC8XM8
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM44477
PNG
(2-(5-Furan-2-yl-2,2-dimethyl-10-methylsulfanyl-1,4...)
Show SMILES CSc1nc(SCCO)c2sc3nc(-c4ccco4)c4COC(C)(C)Cc4c3c2n1
Show InChI InChI=1S/C21H21N3O3S3/c1-21(2)9-11-12(10-27-21)15(13-5-4-7-26-13)22-18-14(11)16-17(30-18)19(29-8-6-25)24-20(23-16)28-3/h4-5,7,25H,6,8-10H2,1-3H3
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n/an/an/an/a 1.81E+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 (2012)


BindingDB Entry DOI: 10.7270/Q2MC8XM8
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 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 (2012)


BindingDB Entry DOI: 10.7270/Q2MC8XM8
More data for this
Ligand-Target Pair
Beta-2 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 1.51E+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 (2012)


BindingDB Entry DOI: 10.7270/Q2MC8XM8
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 23.8n/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 (2012)


BindingDB Entry DOI: 10.7270/Q2MC8XM8
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM84314
PNG
(MLS001116152 | N-[4-[4-[4-(1,2,3,4-tetrazol-1-yl)p...)
Show SMILES CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(CC1)Oc1ccc(cc1)-n1cnnn1
Show InChI InChI=1S/C20H22N6O4S/c1-15(27)22-16-2-8-20(9-3-16)31(28,29)25-12-10-19(11-13-25)30-18-6-4-17(5-7-18)26-14-21-23-24-26/h2-9,14,19H,10-13H2,1H3,(H,22,27)
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PCBioAssay
n/an/an/an/a 36.6n/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 (2012)


BindingDB Entry DOI: 10.7270/Q2MC8XM8
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 204n/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 (2012)


BindingDB Entry DOI: 10.7270/Q2MC8XM8
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 1.14E+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 (2012)


BindingDB Entry DOI: 10.7270/Q2MC8XM8
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%