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PubChem AID 1223

Compile data set for download or QSAR
Found 27 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
Estrogen receptor


(Homo sapiens (Human))
BDBM40537
PNG
(4-(2,5-dioxo-1-pyrrolidinyl)-N-(3-ethyl-4,7-dimeth...)
Show SMILES CCn1c2c(OC)ccc(OC)c2sc1=NC(=O)c1ccc(cc1)-n1c(O)ccc1O
Show InChI InChI=1S/C22H21N3O5S/c1-4-24-19-15(29-2)9-10-16(30-3)20(19)31-22(24)23-21(28)13-5-7-14(8-6-13)25-17(26)11-12-18(25)27/h5-12,26-27H,4H2,1-3H3
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n/an/an/an/a>1.00E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1X01 MH077627-01 Assay for Ligands of GPR30 and Classical Estrogen Receptors PI: Eric Prossni...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2HQ3XB9
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM42036
PNG
((3aS,4R,9bR)-8-bromanyl-4-(2,3-dimethoxyphenyl)-3a...)
Show SMILES COc1cccc([C@@H]2Nc3c(cc(Br)cc3C(O)=O)[C@@H]3C=CC[C@H]23)c1OC
Show InChI InChI=1S/C21H20BrNO4/c1-26-17-8-4-7-14(20(17)27-2)18-13-6-3-5-12(13)15-9-11(22)10-16(21(24)25)19(15)23-18/h3-5,7-10,12-13,18,23H,6H2,1-2H3,(H,24,25)/t12-,13+,18-/m1/s1
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n/an/an/an/a 2.49E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1X01 MH077627-01 Assay for Ligands of GPR30 and Classical Estrogen Receptors PI: Eric Prossni...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2HQ3XB9
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM40544
PNG
((6S,8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,...)
Show SMILES C[C@]12CC[C@H]3[C@@H](C[C@H](O)c4cc(O)ccc34)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C18H24O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-17,19-21H,4-7,9H2,1H3/t12-,13-,15+,16+,17+,18+/m1/s1
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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: 1X01 MH077627-01 Assay for Ligands of GPR30 and Classical Estrogen Receptors PI: Eric Prossni...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2HQ3XB9
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM42031
PNG
(4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopen...)
Show SMILES OC(=O)c1cccc2C3C=CCC3C(Nc12)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C19H16N2O4/c22-19(23)16-9-3-8-15-13-6-2-7-14(13)17(20-18(15)16)11-4-1-5-12(10-11)21(24)25/h1-6,8-10,13-14,17,20H,7H2,(H,22,23)
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n/an/an/an/a 276n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1X01 MH077627-01 Assay for Ligands of GPR30 and Classical Estrogen Receptors PI: Eric Prossni...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2HQ3XB9
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM42032
PNG
(4-(4-chlorophenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H...)
Show SMILES OC(=O)c1ccc(c2C3C=CCC3C(Nc12)c1ccc(Cl)cc1)[N+]([O-])=O
Show InChI InChI=1S/C19H15ClN2O4/c20-11-6-4-10(5-7-11)17-13-3-1-2-12(13)16-15(22(25)26)9-8-14(19(23)24)18(16)21-17/h1-2,4-9,12-13,17,21H,3H2,(H,23,24)
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n/an/an/an/a 1.26E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1X01 MH077627-01 Assay for Ligands of GPR30 and Classical Estrogen Receptors PI: Eric Prossni...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2HQ3XB9
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM42035
PNG
(4-[(3aR,4S,9bS)-8-[(4-methoxyphenyl)sulfamoyl]-3a,...)
Show SMILES COc1ccc(NS(=O)(=O)c2ccc3N[C@@H]([C@@H]4CC=C[C@@H]4c3c2)c2ccc(cc2)C(O)=O)cc1
Show InChI InChI=1S/C26H24N2O5S/c1-33-19-11-9-18(10-12-19)28-34(31,32)20-13-14-24-23(15-20)21-3-2-4-22(21)25(27-24)16-5-7-17(8-6-16)26(29)30/h2-3,5-15,21-22,25,27-28H,4H2,1H3,(H,29,30)/t21-,22+,25+/m0/s1
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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: 1X01 MH077627-01 Assay for Ligands of GPR30 and Classical Estrogen Receptors PI: Eric Prossni...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2HQ3XB9
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM39937
PNG
(2-[2-(5-bromanylfuran-2-yl)-3H-benzimidazol-5-yl]i...)
Show SMILES Brc1ccc(o1)-c1nc2ccc(cc2[nH]1)N1C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C19H10BrN3O3/c20-16-8-7-15(26-16)17-21-13-6-5-10(9-14(13)22-17)23-18(24)11-3-1-2-4-12(11)19(23)25/h1-9H,(H,21,22)
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n/an/an/an/a 1.41n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1X01 MH077627-01 Assay for Ligands of GPR30 and Classical Estrogen Receptors PI: Eric Prossni...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2HQ3XB9
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM39953
PNG
(4-keto-4-(2-thienyl)butyric acid [2-(2-furfurylami...)
Show SMILES O=C(COC(=O)CCC(=O)c1cccs1)NCc1ccco1
Show InChI InChI=1S/C15H15NO5S/c17-12(13-4-2-8-22-13)5-6-15(19)21-10-14(18)16-9-11-3-1-7-20-11/h1-4,7-8H,5-6,9-10H2,(H,16,18)
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n/an/an/an/a 4.25n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1X01 MH077627-01 Assay for Ligands of GPR30 and Classical Estrogen Receptors PI: Eric Prossni...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2HQ3XB9
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM42022
PNG
(2-(2-furoyl)-N-[2-morpholino-5-(trifluoromethyl)ph...)
Show SMILES FC(F)(F)c1ccc(N2CCOCC2)c(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)c1
Show InChI InChI=1S/C26H24F3N3O4/c27-26(28,29)19-7-8-21(31-9-12-35-13-10-31)20(15-19)30-24(33)22-14-17-4-1-2-5-18(17)16-32(22)25(34)23-6-3-11-36-23/h1-8,11,15,22H,9-10,12-14,16H2,(H,30,33)
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n/an/an/an/a 367n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1X01 MH077627-01 Assay for Ligands of GPR30 and Classical Estrogen Receptors PI: Eric Prossni...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2HQ3XB9
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM40047
PNG
(MLS000087249 | N-(4-methoxybenzyl)-5-thien-2-yliso...)
Show SMILES COc1ccc(CNC(=O)c2cc(on2)-c2cccs2)cc1
Show InChI InChI=1S/C16H14N2O3S/c1-20-12-6-4-11(5-7-12)10-17-16(19)13-9-14(21-18-13)15-3-2-8-22-15/h2-9H,10H2,1H3,(H,17,19)
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n/an/an/an/a 9.68n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1X01 MH077627-01 Assay for Ligands of GPR30 and Classical Estrogen Receptors PI: Eric Prossni...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2HQ3XB9
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM42024
PNG
(MLS000066325 | N-(3-cyano-5,6-dihydro-4H-cyclopent...)
Show SMILES Cc1cc(no1)C(=O)Nc1sc2CCCc2c1C#N
Show InChI InChI=1S/C13H11N3O2S/c1-7-5-10(16-18-7)12(17)15-13-9(6-14)8-3-2-4-11(8)19-13/h5H,2-4H2,1H3,(H,15,17)
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n/an/an/an/a 3.17n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1X01 MH077627-01 Assay for Ligands of GPR30 and Classical Estrogen Receptors PI: Eric Prossni...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2HQ3XB9
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM42026
PNG
((3aS,4R,9bR)-6,8-dimethyl-4-[4-(morpholin-4-ylsulf...)
Show SMILES Cc1cc(C)c2N[C@H]([C@H]3CC=C[C@H]3c2c1)c1ccc(cc1)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C24H28N2O3S/c1-16-14-17(2)23-22(15-16)20-4-3-5-21(20)24(25-23)18-6-8-19(9-7-18)30(27,28)26-10-12-29-13-11-26/h3-4,6-9,14-15,20-21,24-25H,5,10-13H2,1-2H3/t20-,21+,24+/m1/s1
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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: 1X01 MH077627-01 Assay for Ligands of GPR30 and Classical Estrogen Receptors PI: Eric Prossni...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2HQ3XB9
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM42033
PNG
(4-(4-acetoxyphenyl)-9-nitro-3a,4,5,9b-tetrahydro-3...)
Show SMILES CC(=O)Oc1ccc(cc1)C1Nc2c(ccc(c2C2C=CCC12)[N+]([O-])=O)C(O)=O
Show InChI InChI=1S/C21H18N2O6/c1-11(24)29-13-7-5-12(6-8-13)19-15-4-2-3-14(15)18-17(23(27)28)10-9-16(21(25)26)20(18)22-19/h2-3,5-10,14-15,19,22H,4H2,1H3,(H,25,26)
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n/an/an/an/a>1.00E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1X01 MH077627-01 Assay for Ligands of GPR30 and Classical Estrogen Receptors PI: Eric Prossni...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2HQ3XB9
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM40483
PNG
(3-[6-(4-chlorophenyl)-2-methoxy-3-pyridinyl]-5-(2-...)
Show SMILES COc1nc(ccc1-c1noc(n1)-c1ccco1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C18H12ClN3O3/c1-23-17-13(16-21-18(25-22-16)15-3-2-10-24-15)8-9-14(20-17)11-4-6-12(19)7-5-11/h2-10H,1H3
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n/an/an/an/a 48.7n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1X01 MH077627-01 Assay for Ligands of GPR30 and Classical Estrogen Receptors PI: Eric Prossni...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2HQ3XB9
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM40694
PNG
(2-(2-furanyl)-4-quinolinecarboxylic acid [2-[4-[2-...)
Show SMILES O=C(COC(=O)c1cc(nc2ccccc12)-c1ccco1)N1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C25H21N3O6/c29-23(27-9-11-28(12-10-27)24(30)22-8-4-14-33-22)16-34-25(31)18-15-20(21-7-3-13-32-21)26-19-6-2-1-5-17(18)19/h1-8,13-15H,9-12,16H2
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n/an/an/an/a 33.9n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1X01 MH077627-01 Assay for Ligands of GPR30 and Classical Estrogen Receptors PI: Eric Prossni...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2HQ3XB9
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM42027
PNG
(4-[8-[(3-methoxyphenyl)sulfamoyl]-3a,4,5,9b-tetrah...)
Show SMILES COc1cccc(NS(=O)(=O)c2ccc3NC(C4CC=CC4c3c2)c2ccc(cc2)C(O)=O)c1
Show InChI InChI=1S/C26H24N2O5S/c1-33-19-5-2-4-18(14-19)28-34(31,32)20-12-13-24-23(15-20)21-6-3-7-22(21)25(27-24)16-8-10-17(11-9-16)26(29)30/h2-6,8-15,21-22,25,27-28H,7H2,1H3,(H,29,30)
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n/an/an/an/a 3.88E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1X01 MH077627-01 Assay for Ligands of GPR30 and Classical Estrogen Receptors PI: Eric Prossni...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2HQ3XB9
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM42030
PNG
(1-[4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclo...)
Show SMILES CC(=O)c1ccc2NC(C3CC=CC3c2c1)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C20H18N2O3/c1-12(23)13-8-9-19-18(11-13)16-6-3-7-17(16)20(21-19)14-4-2-5-15(10-14)22(24)25/h2-6,8-11,16-17,20-21H,7H2,1H3
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n/an/an/an/a>1.00E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1X01 MH077627-01 Assay for Ligands of GPR30 and Classical Estrogen Receptors PI: Eric Prossni...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2HQ3XB9
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM40022
PNG
(MLS000085771 | N-(2-{[2-(cyclopropylamino)-2-oxoet...)
Show SMILES Cn1ccnc1SCC(=O)Nc1ccc2nc(SCC(=O)NC3CC3)sc2c1
Show InChI InChI=1S/C18H19N5O2S3/c1-23-7-6-19-17(23)26-9-15(24)21-12-4-5-13-14(8-12)28-18(22-13)27-10-16(25)20-11-2-3-11/h4-8,11H,2-3,9-10H2,1H3,(H,20,25)(H,21,24)
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n/an/an/an/a 24.3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1X01 MH077627-01 Assay for Ligands of GPR30 and Classical Estrogen Receptors PI: Eric Prossni...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2HQ3XB9
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM42023
PNG
(2,3-di-2-furyl-6-{[4-(2-methoxyphenyl)piperazin-1-...)
Show SMILES COc1ccccc1N1CCN(CC1)C(=O)c1ccc2nc(-c3ccco3)c(nc2c1)-c1ccco1
Show InChI InChI=1S/C28H24N4O4/c1-34-23-7-3-2-6-22(23)31-12-14-32(15-13-31)28(33)19-10-11-20-21(18-19)30-27(25-9-5-17-36-25)26(29-20)24-8-4-16-35-24/h2-11,16-18H,12-15H2,1H3
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n/an/an/an/a 15.4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1X01 MH077627-01 Assay for Ligands of GPR30 and Classical Estrogen Receptors PI: Eric Prossni...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2HQ3XB9
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM42025
PNG
(4-Methoxy-benzoic acid [1-(4-phenyl-3a,4,5,9b-tetr...)
Show SMILES COc1ccc(cc1)C(=O)NN=C(C)c1ccc2NC(C3CC=CC3c2c1)c1ccccc1
Show InChI InChI=1S/C28H27N3O2/c1-18(30-31-28(32)20-11-14-22(33-2)15-12-20)21-13-16-26-25(17-21)23-9-6-10-24(23)27(29-26)19-7-4-3-5-8-19/h3-9,11-17,23-24,27,29H,10H2,1-2H3,(H,31,32)
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n/an/an/an/a 1.43E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1X01 MH077627-01 Assay for Ligands of GPR30 and Classical Estrogen Receptors PI: Eric Prossni...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2HQ3XB9
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM40990
PNG
(2-(3,5-dimethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl...)
Show SMILES Cc1cc(C)cc(OCC(=O)Nc2ccc(cc2)N2CCCC2)c1
Show InChI InChI=1S/C20H24N2O2/c1-15-11-16(2)13-19(12-15)24-14-20(23)21-17-5-7-18(8-6-17)22-9-3-4-10-22/h5-8,11-13H,3-4,9-10,14H2,1-2H3,(H,21,23)
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n/an/an/an/a>1.00E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1X01 MH077627-01 Assay for Ligands of GPR30 and Classical Estrogen Receptors PI: Eric Prossni...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2HQ3XB9
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM40261
PNG
(2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]...)
Show SMILES Cc1nnc(SCC(=O)NC(=O)NCc2ccco2)n1Cc1ccccc1
Show InChI InChI=1S/C18H19N5O3S/c1-13-21-22-18(23(13)11-14-6-3-2-4-7-14)27-12-16(24)20-17(25)19-10-15-8-5-9-26-15/h2-9H,10-12H2,1H3,(H2,19,20,24,25)
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n/an/an/an/a 44.7n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1X01 MH077627-01 Assay for Ligands of GPR30 and Classical Estrogen Receptors PI: Eric Prossni...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2HQ3XB9
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50303804
PNG
((3aS,4R,9bR)-4-(6-bromobenzo[d][1,3]dioxol-5-yl)-3...)
Show SMILES Brc1cc2OCOc2cc1[C@@H]1Nc2ccccc2[C@@H]2C=CC[C@H]12
Show InChI InChI=1S/C19H16BrNO2/c20-15-9-18-17(22-10-23-18)8-14(15)19-13-6-3-5-11(13)12-4-1-2-7-16(12)21-19/h1-5,7-9,11,13,19,21H,6,10H2/t11-,13-,19+/m0/s1
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n/an/an/an/a 782n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1X01 MH077627-01 Assay for Ligands of GPR30 and Classical Estrogen Receptors PI: Eric Prossni...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2HQ3XB9
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM42029
PNG
(4-(1-cyclohex-3-enyl)-6-methoxy-8-nitro-3a,4,5,9b-...)
Show SMILES COc1cc(cc2C3C=CCC3C(Nc12)C1CCC=CC1)[N+]([O-])=O
Show InChI InChI=1S/C19H22N2O3/c1-24-17-11-13(21(22)23)10-16-14-8-5-9-15(14)18(20-19(16)17)12-6-3-2-4-7-12/h2-3,5,8,10-12,14-15,18,20H,4,6-7,9H2,1H3
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n/an/an/an/a 4.76n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1X01 MH077627-01 Assay for Ligands of GPR30 and Classical Estrogen Receptors PI: Eric Prossni...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2HQ3XB9
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50303803
PNG
(1-((3aS,4R,9bR)-4-(6-bromobenzo[d][1,3]dioxol-5-yl...)
Show SMILES CC(=O)c1ccc2N[C@H]([C@H]3CC=C[C@H]3c2c1)c1cc2OCOc2cc1Br
Show InChI InChI=1S/C21H18BrNO3/c1-11(24)12-5-6-18-15(7-12)13-3-2-4-14(13)21(23-18)16-8-19-20(9-17(16)22)26-10-25-19/h2-3,5-9,13-14,21,23H,4,10H2,1H3/t13-,14+,21-/m1/s1
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n/an/an/an/a 48.7n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1X01 MH077627-01 Assay for Ligands of GPR30 and Classical Estrogen Receptors PI: Eric Prossni...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2HQ3XB9
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM42034
PNG
(4-(3-nitro-4-oxidanyl-phenyl)-3a,4,5,9b-tetrahydro...)
Show SMILES OC(=O)c1cccc2C3C=CCC3C(Nc12)c1ccc(O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C19H16N2O5/c22-16-8-7-10(9-15(16)21(25)26)17-12-4-1-3-11(12)13-5-2-6-14(19(23)24)18(13)20-17/h1-3,5-9,11-12,17,20,22H,4H2,(H,23,24)
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n/an/an/an/a 557n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1X01 MH077627-01 Assay for Ligands of GPR30 and Classical Estrogen Receptors PI: Eric Prossni...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2HQ3XB9
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM42028
PNG
((3aS,4R,9bR)-6-chloranyl-4-(4-morpholin-4-ylsulfon...)
Show SMILES OC(=O)c1cc(Cl)c2N[C@H]([C@H]3CC=C[C@H]3c2c1)c1ccc(cc1)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C23H23ClN2O5S/c24-20-13-15(23(27)28)12-19-17-2-1-3-18(17)21(25-22(19)20)14-4-6-16(7-5-14)32(29,30)26-8-10-31-11-9-26/h1-2,4-7,12-13,17-18,21,25H,3,8-11H2,(H,27,28)/t17-,18+,21+/m1/s1
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n/an/an/an/a 1.01E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1X01 MH077627-01 Assay for Ligands of GPR30 and Classical Estrogen Receptors PI: Eric Prossni...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2HQ3XB9
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%