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Compile Data Set for Download or QSAR

Found 568 hits with Last Name = 'pezzuto' and Initial = 'jm'   
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
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM19461
PNG
(α-CA inhibitor, 5 | 5,7-dihydroxy-2-(4-hydrox...)
Show SMILES Oc1ccc(cc1)C1CC(=O)c2c(O)cc(O)cc2O1
Show InChI InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2
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0.00110n/a 1.00E+3n/an/an/an/an/an/a



Central Institute of Medicinal and Aromatic Plants



Assay Description
Inhibition assay using aromatase enzyme.


Chem Biol Drug Des 80: 616-624 (2012)


Article DOI: 10.1111/j.1747-0285.2012.01439.x
BindingDB Entry DOI: 10.7270/Q24X56CG
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM92556
PNG
(Neoflavonoid, 8)
Show SMILES COc1cc(cc(OC)c1O)C1CC(=O)Oc2cc3OCOc3cc12
Show InChI InChI=1S/C18H16O7/c1-21-15-3-9(4-16(22-2)18(15)20)10-6-17(19)25-12-7-14-13(5-11(10)12)23-8-24-14/h3-5,7,10,20H,6,8H2,1-2H3
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0.00182n/a 1.21E+4n/an/an/an/an/an/a



Central Institute of Medicinal and Aromatic Plants



Assay Description
Inhibition assay using aromatase enzyme.


Chem Biol Drug Des 80: 616-624 (2012)


Article DOI: 10.1111/j.1747-0285.2012.01439.x
BindingDB Entry DOI: 10.7270/Q24X56CG
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM92555
PNG
(Neoflavonoid, 7)
Show SMILES COc1cc(cc(OC)c1OC)C1CC(=O)Oc2cc3OCOc3cc12
Show InChI InChI=1S/C19H18O7/c1-21-16-4-10(5-17(22-2)19(16)23-3)11-7-18(20)26-13-8-15-14(6-12(11)13)24-9-25-15/h4-6,8,11H,7,9H2,1-3H3
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0.00216n/an/an/an/an/an/an/an/a



Central Institute of Medicinal and Aromatic Plants



Assay Description
Inhibition assay using aromatase enzyme.


Chem Biol Drug Des 80: 616-624 (2012)


Article DOI: 10.1111/j.1747-0285.2012.01439.x
BindingDB Entry DOI: 10.7270/Q24X56CG
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM92557
PNG
(Neoflavonoid, 9)
Show SMILES COc1cc(cc(OC)c1OC(C)=O)C1CC(=O)Oc2cc3OCOc3cc12
Show InChI InChI=1S/C20H18O8/c1-10(21)27-20-17(23-2)4-11(5-18(20)24-3)12-7-19(22)28-14-8-16-15(6-13(12)14)25-9-26-16/h4-6,8,12H,7,9H2,1-3H3
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0.00256n/an/an/an/an/an/an/an/a



Central Institute of Medicinal and Aromatic Plants



Assay Description
Inhibition assay using aromatase enzyme.


Chem Biol Drug Des 80: 616-624 (2012)


Article DOI: 10.1111/j.1747-0285.2012.01439.x
BindingDB Entry DOI: 10.7270/Q24X56CG
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM92559
PNG
(Neoflavonoid, 11)
Show SMILES COc1cc(OC)c2C(CC(=O)Oc2c1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C20H22O7/c1-22-12-8-14(23-2)19-13(10-18(21)27-15(19)9-12)11-6-16(24-3)20(26-5)17(7-11)25-4/h6-9,13H,10H2,1-5H3
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0.00425n/an/an/an/an/an/an/an/a



Central Institute of Medicinal and Aromatic Plants



Assay Description
Inhibition assay using aromatase enzyme.


Chem Biol Drug Des 80: 616-624 (2012)


Article DOI: 10.1111/j.1747-0285.2012.01439.x
BindingDB Entry DOI: 10.7270/Q24X56CG
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM92560
PNG
(Neoflavonoid, 19)
Show SMILES COc1cc(cc(OC)c1OC)C1CC(=O)Nc2cc3OCOc3cc12
Show InChI InChI=1S/C19H19NO6/c1-22-16-4-10(5-17(23-2)19(16)24-3)11-7-18(21)20-13-8-15-14(6-12(11)13)25-9-26-15/h4-6,8,11H,7,9H2,1-3H3,(H,20,21)
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0.00597n/an/an/an/an/an/an/an/a



Central Institute of Medicinal and Aromatic Plants



Assay Description
Inhibition assay using aromatase enzyme.


Chem Biol Drug Des 80: 616-624 (2012)


Article DOI: 10.1111/j.1747-0285.2012.01439.x
BindingDB Entry DOI: 10.7270/Q24X56CG
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM92558
PNG
(Neoflavonoid, 10)
Show SMILES COc1ccc2C(CC(=O)Oc2c1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C19H20O6/c1-21-12-5-6-13-14(10-18(20)25-15(13)9-12)11-7-16(22-2)19(24-4)17(8-11)23-3/h5-9,14H,10H2,1-4H3
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0.00838n/an/an/an/an/an/an/an/a



Central Institute of Medicinal and Aromatic Plants



Assay Description
Inhibition assay using aromatase enzyme.


Chem Biol Drug Des 80: 616-624 (2012)


Article DOI: 10.1111/j.1747-0285.2012.01439.x
BindingDB Entry DOI: 10.7270/Q24X56CG
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM92561
PNG
(Neoflavonoid, 20)
Show SMILES COc1cc(cc(OC)c1O)C1CC(=O)Nc2cc3OCOc3cc12
Show InChI InChI=1S/C18H17NO6/c1-22-15-3-9(4-16(23-2)18(15)21)10-6-17(20)19-12-7-14-13(5-11(10)12)24-8-25-14/h3-5,7,10,21H,6,8H2,1-2H3,(H,19,20)
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0.0118n/an/an/an/an/an/an/an/a



Central Institute of Medicinal and Aromatic Plants



Assay Description
Inhibition assay using aromatase enzyme.


Chem Biol Drug Des 80: 616-624 (2012)


Article DOI: 10.1111/j.1747-0285.2012.01439.x
BindingDB Entry DOI: 10.7270/Q24X56CG
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM13061
PNG
(4,4 -(1H-1,2,4-triazol-1-ylmethanediyl)dibenzonitr...)
Show SMILES N#Cc1ccc(cc1)C(c1ccc(cc1)C#N)n1cncn1
Show InChI InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H
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0.0200n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM8611
PNG
(4-{5H,6H,7H,8H-imidazo[1,5-a]pyridin-5-yl}benzonit...)
Show SMILES N#Cc1ccc(cc1)C1CCCc2cncn12
Show InChI InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2
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0.0500n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50366125
PNG
(CHEMBL1957214)
Show SMILES c1sc(nc1-c1cccnc1)-c1ccncc1
Show InChI InChI=1S/C13H9N3S/c1-2-11(8-15-5-1)12-9-17-13(16-12)10-3-6-14-7-4-10/h1-9H
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0.0600n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM10015
PNG
(2-[3-(1-cyano-1-methylethyl)-5-(1H-1,2,4-triazol-1...)
Show SMILES CC(C)(C#N)c1cc(Cn2cncn2)cc(c1)C(C)(C)C#N
Show InChI InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3
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0.130n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50366128
PNG
(CHEMBL1957217)
Show SMILES COc1cc(ccn1)-c1nc(cs1)-c1cccnc1
Show InChI InChI=1S/C14H11N3OS/c1-18-13-7-10(4-6-16-13)14-17-12(9-19-14)11-3-2-5-15-8-11/h2-9H,1H3
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0.650n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50366129
PNG
(CHEMBL1957218)
Show SMILES Cc1cnccc1-c1nc(cs1)-c1cccnc1
Show InChI InChI=1S/C14H11N3S/c1-10-7-16-6-4-12(10)14-17-13(9-18-14)11-3-2-5-15-8-11/h2-9H,1H3
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3.20n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50366127
PNG
(CHEMBL1957216)
Show SMILES Clc1cc(ccn1)-c1nc(cs1)-c1cccnc1
Show InChI InChI=1S/C13H8ClN3S/c14-12-6-9(3-5-16-12)13-17-11(8-18-13)10-2-1-4-15-7-10/h1-8H
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8.20n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50366134
PNG
(CHEMBL1957223)
Show SMILES COc1ccc(cn1)-c1csc(n1)-c1cccnc1
Show InChI InChI=1S/C14H11N3OS/c1-18-13-5-4-10(8-16-13)12-9-19-14(17-12)11-3-2-6-15-7-11/h2-9H,1H3
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35n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50366120
PNG
(CHEMBL1601919)
Show SMILES c1sc(nc1-c1cccnc1)-c1ccccc1
Show InChI InChI=1S/C14H10N2S/c1-2-5-11(6-3-1)14-16-13(10-17-14)12-7-4-8-15-9-12/h1-10H
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63n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50366132
PNG
(CHEMBL1957221)
Show SMILES COc1ccc(cn1)-c1csc(n1)-c1ccncc1
Show InChI InChI=1S/C14H11N3OS/c1-18-13-3-2-11(8-16-13)12-9-19-14(17-12)10-4-6-15-7-5-10/h2-9H,1H3
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83n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50366133
PNG
(CHEMBL1957222)
Show SMILES CCOc1ccc(cn1)-c1csc(n1)-c1ccncc1
Show InChI InChI=1S/C15H13N3OS/c1-2-19-14-4-3-12(9-17-14)13-10-20-15(18-13)11-5-7-16-8-6-11/h3-10H,2H2,1H3
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100n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50366122
PNG
(CHEMBL1957211)
Show SMILES Clc1ccc(cc1)-c1nc(cs1)-c1cccnc1
Show InChI InChI=1S/C14H9ClN2S/c15-12-5-3-10(4-6-12)14-17-13(9-18-14)11-2-1-7-16-8-11/h1-9H
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234n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50366130
PNG
(CHEMBL1957219)
Show SMILES Brc1ccc(cn1)-c1csc(n1)-c1ccncc1
Show InChI InChI=1S/C13H8BrN3S/c14-12-2-1-10(7-16-12)11-8-18-13(17-11)9-3-5-15-6-4-9/h1-8H
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285n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50366118
PNG
(CHEMBL1957208)
Show SMILES Brc1cccc(c1)-c1nc(ns1)-c1cccnc1
Show InChI InChI=1S/C13H8BrN3S/c14-11-5-1-3-9(7-11)13-16-12(17-18-13)10-4-2-6-15-8-10/h1-8H
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1.16E+3n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50366131
PNG
(CHEMBL1957220)
Show SMILES Brc1ccc(cn1)-c1csc(n1)-c1cccnc1
Show InChI InChI=1S/C13H8BrN3S/c14-12-4-3-9(7-16-12)11-8-18-13(17-11)10-2-1-5-15-6-10/h1-8H
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1.48E+3n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50366123
PNG
(CHEMBL1957212)
Show SMILES Brc1ccc(cc1)-c1nc(cs1)-c1cccnc1
Show InChI InChI=1S/C14H9BrN2S/c15-12-5-3-10(4-6-12)14-17-13(9-18-14)11-2-1-7-16-8-11/h1-9H
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1.72E+3n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50366126
PNG
(CHEMBL1957215)
Show SMILES Oc1ccc(cc1)-c1nc(cs1)-c1cccnc1
Show InChI InChI=1S/C14H10N2OS/c17-12-5-3-10(4-6-12)14-16-13(9-18-14)11-2-1-7-15-8-11/h1-9,17H
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2.55E+3n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50366119
PNG
(CHEMBL1957209)
Show SMILES COc1cccc(c1)-c1nc(ns1)-c1cccnc1
Show InChI InChI=1S/C14H11N3OS/c1-18-12-6-2-4-10(8-12)14-16-13(17-19-14)11-5-3-7-15-9-11/h2-9H,1H3
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5.32E+3n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50366121
PNG
(CHEMBL1957210)
Show SMILES Fc1ccc(cc1)-c1nc(cs1)-c1cccnc1
Show InChI InChI=1S/C14H9FN2S/c15-12-5-3-10(4-6-12)14-17-13(9-18-14)11-2-1-7-16-8-11/h1-9H
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1.26E+4n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50366124
PNG
(CHEMBL1957213)
Show SMILES COc1ccc(cc1)-c1nc(cs1)-c1cccnc1
Show InChI InChI=1S/C15H12N2OS/c1-18-13-6-4-11(5-7-13)15-17-14(10-19-15)12-3-2-8-16-9-12/h2-10H,1H3
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1.50E+4n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM23926
PNG
((E)-resveratrol | 5-[(E)-2-(4-hydroxyphenyl)etheny...)
Show SMILES Oc1ccc(\C=C\c2cc(O)cc(O)c2)cc1
Show InChI InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
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4.17E+4n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Competitive inhibition of human aromatase using dibenzylfluorescein substrate after 10 mins preincubation measured every 10 sec for 5 mins by Michael...


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50057527
PNG
(4-(5-(4-chlorophenyl)-3-(trifluoromethyl)-1H-pyraz...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C16H11ClF3N3O2S/c17-11-3-1-10(2-4-11)14-9-15(16(18,19)20)22-23(14)12-5-7-13(8-6-12)26(21,24)25/h1-9H,(H2,21,24,25)
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n/an/a 0.450n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of COX2


J Nat Prod 65: 163-9 (2002)


BindingDB Entry DOI: 10.7270/Q2J38TGV
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM13061
PNG
(4,4 -(1H-1,2,4-triazol-1-ylmethanediyl)dibenzonitr...)
Show SMILES N#Cc1ccc(cc1)C(c1ccc(cc1)C#N)n1cncn1
Show InChI InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H
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n/an/a 2n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human aromatase using dibenzylfluorescein substrate preincubated for 30 mins measured after 30 mins by fluorescence assay


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (Human))
BDBM10755
PNG
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)
Show SMILES NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
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n/an/a 2.55n/an/an/an/an/an/a



Tom's of Maine

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human 5HT7 receptor expressed in CHO cells


J Nat Prod 66: 535-7 (2003)


Article DOI: 10.1021/np0205102
BindingDB Entry DOI: 10.7270/Q2CZ36WZ
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM8611
PNG
(4-{5H,6H,7H,8H-imidazo[1,5-a]pyridin-5-yl}benzonit...)
Show SMILES N#Cc1ccc(cc1)C1CCCc2cncn12
Show InChI InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2
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n/an/a 3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human aromatase using dibenzylfluorescein substrate preincubated for 30 mins measured after 30 mins by fluorescence assay


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50366125
PNG
(CHEMBL1957214)
Show SMILES c1sc(nc1-c1cccnc1)-c1ccncc1
Show InChI InChI=1S/C13H9N3S/c1-2-11(8-15-5-1)12-9-17-13(16-12)10-3-6-14-7-4-10/h1-9H
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n/an/a 4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human aromatase using dibenzylfluorescein substrate preincubated for 30 mins measured after 30 mins by fluorescence assay


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM10015
PNG
(2-[3-(1-cyano-1-methylethyl)-5-(1H-1,2,4-triazol-1...)
Show SMILES CC(C)(C#N)c1cc(Cn2cncn2)cc(c1)C(C)(C)C#N
Show InChI InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3
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n/an/a 8n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human aromatase using dibenzylfluorescein substrate preincubated for 30 mins measured after 30 mins by fluorescence assay


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM19459
PNG
(5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
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n/an/a 18n/an/an/an/an/an/a



Université de Lausanne

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from human recombinant ERbeta


J Nat Prod 65: 1749-53 (2002)


Article DOI: 10.1021/np0201164
BindingDB Entry DOI: 10.7270/Q2S46RQX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50366128
PNG
(CHEMBL1957217)
Show SMILES COc1cc(ccn1)-c1nc(cs1)-c1cccnc1
Show InChI InChI=1S/C14H11N3OS/c1-18-13-7-10(4-6-16-13)14-17-12(9-19-14)11-3-2-5-15-8-11/h2-9H,1H3
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n/an/a 23n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human aromatase using dibenzylfluorescein substrate preincubated for 30 mins measured after 30 mins by fluorescence assay


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50322045
PNG
((Z)-4-(1-(3,5-Dimethoxyphenyl)-3-(1H-imidazol-1-yl...)
Show SMILES COc1cc(OC)cc(\C=C(/Cn2ccnc2)c2ccc(N)cc2)c1
Show InChI InChI=1S/C20H21N3O2/c1-24-19-10-15(11-20(12-19)25-2)9-17(13-23-8-7-22-14-23)16-3-5-18(21)6-4-16/h3-12,14H,13,21H2,1-2H3/b17-9+
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n/an/a 36n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins


Bioorg Med Chem 18: 5352-66 (2010)


Article DOI: 10.1016/j.bmc.2010.05.042
BindingDB Entry DOI: 10.7270/Q2PK0H4P
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50322044
PNG
((Z)-1-(3-(3,5-Dimethoxyphenyl)-2-(4-nitrophenyl)al...)
Show SMILES COc1cc(OC)cc(\C=C(/Cn2ccnc2)c2ccc(cc2)[N+]([O-])=O)c1
Show InChI InChI=1S/C20H19N3O4/c1-26-19-10-15(11-20(12-19)27-2)9-17(13-22-8-7-21-14-22)16-3-5-18(6-4-16)23(24)25/h3-12,14H,13H2,1-2H3/b17-9+
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n/an/a 70n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins


Bioorg Med Chem 18: 5352-66 (2010)


Article DOI: 10.1016/j.bmc.2010.05.042
BindingDB Entry DOI: 10.7270/Q2PK0H4P
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50366129
PNG
(CHEMBL1957218)
Show SMILES Cc1cnccc1-c1nc(cs1)-c1cccnc1
Show InChI InChI=1S/C14H11N3S/c1-10-7-16-6-4-12(10)14-17-13(9-18-14)11-3-2-5-15-8-11/h2-9H,1H3
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n/an/a 78n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human aromatase using dibenzylfluorescein substrate preincubated for 30 mins measured after 30 mins by fluorescence assay


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM29227
PNG
(casimiroin analogue, 1p)
Show SMILES COc1cc(OC)c2n(C)c(=O)cc(C)c2c1OC
Show InChI InChI=1S/C14H17NO4/c1-8-6-11(16)15(2)13-9(17-3)7-10(18-4)14(19-5)12(8)13/h6-7H,1-5H3
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n/an/a 100n/an/an/an/an/an/a



Purdue University



Assay Description
Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...


J Med Chem 52: 1873-84 (2009)


Article DOI: 10.1021/jm801335z
BindingDB Entry DOI: 10.7270/Q2NP22RV
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50251002
PNG
((2S)-2',4'-dihydroxy-2' '-(1-hydroxy-1-methylethyl...)
Show SMILES CC(C)(O)C1Cc2c(O1)ccc1C(=O)C[C@H](Oc21)c1ccc(O)cc1O |r|
Show InChI InChI=1S/C20H20O6/c1-20(2,24)18-8-13-16(25-18)6-5-12-15(23)9-17(26-19(12)13)11-4-3-10(21)7-14(11)22/h3-7,17-18,21-22,24H,8-9H2,1-2H3/t17-,18?/m0/s1
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n/an/a 100n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of aromatase from human placental microsomes


J Nat Prod 64: 1286-93 (2001)


BindingDB Entry DOI: 10.7270/Q2RB74C4
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50251003
PNG
(CHEMBL457679 | cid_5318585 | isolicoflavonol)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1cc(ccc1-[#8])-c1oc2cc(-[#8])cc(-[#8])c2c(=O)c1-[#8]
Show InChI InChI=1S/C20H18O6/c1-10(2)3-4-11-7-12(5-6-14(11)22)20-19(25)18(24)17-15(23)8-13(21)9-16(17)26-20/h3,5-9,21-23,25H,4H2,1-2H3
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n/an/a 100n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of aromatase from human placental microsomes


J Nat Prod 64: 1286-93 (2001)


BindingDB Entry DOI: 10.7270/Q2RB74C4
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50347488
PNG
(CHEMBL1802205)
Show SMILES COc1cc(Br)c(Br)c2nc3ccccc3nc12
Show InChI InChI=1S/C13H8Br2N2O/c1-18-10-6-7(14)11(15)13-12(10)16-8-4-2-3-5-9(8)17-13/h2-6H,1H3
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n/an/a 160n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human QR2 expressed in Escherichia coli BL21 (DE3) using MTT and NMeH as substrate assessed as formazan formation


J Med Chem 53: 8688-99 (2010)


Article DOI: 10.1021/jm1011066
BindingDB Entry DOI: 10.7270/Q2TB178C
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50366127
PNG
(CHEMBL1957216)
Show SMILES Clc1cc(ccn1)-c1nc(cs1)-c1cccnc1
Show InChI InChI=1S/C13H8ClN3S/c14-12-6-9(3-5-16-12)13-17-11(8-18-13)10-2-1-4-15-7-10/h1-8H
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n/an/a 164n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human aromatase using dibenzylfluorescein substrate preincubated for 30 mins measured after 30 mins by fluorescence assay


Bioorg Med Chem 20: 2427-34 (2012)


Article DOI: 10.1016/j.bmc.2012.01.047
BindingDB Entry DOI: 10.7270/Q2DJ5G3W
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50256053
PNG
(5-(2-(naphthalen-2-yl)but-1-enyl)benzene-1,3-diol ...)
Show SMILES CC\C(=C/c1cc(O)cc(O)c1)c1ccc2ccccc2c1
Show InChI InChI=1S/C20H18O2/c1-2-15(9-14-10-19(21)13-20(22)11-14)18-8-7-16-5-3-4-6-17(16)12-18/h3-13,21-22H,2H2,1H3/b15-9+
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n/an/a 170n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of COX1


Bioorg Med Chem 17: 1044-54 (2009)


Article DOI: 10.1016/j.bmc.2008.04.031
BindingDB Entry DOI: 10.7270/Q2WH2PRR
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50347486
PNG
(CHEMBL1802199)
Show SMILES COc1c(Br)ccc2nc3ccccc3nc12
Show InChI InChI=1S/C13H9BrN2O/c1-17-13-8(14)6-7-11-12(13)16-10-5-3-2-4-9(10)15-11/h2-7H,1H3
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n/an/a 186n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human QR2 expressed in Escherichia coli BL21 (DE3) using MTT and NMeH as substrate assessed as formazan formation


J Med Chem 53: 8688-99 (2010)


Article DOI: 10.1021/jm1011066
BindingDB Entry DOI: 10.7270/Q2TB178C
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50240895
PNG
(2-(1H-Imidazol-1-yl)-1-(4-nitrophenyl)ethanone | 2...)
Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)Cn1ccnc1
Show InChI InChI=1S/C11H9N3O3/c15-11(7-13-6-5-12-8-13)9-1-3-10(4-2-9)14(16)17/h1-6,8H,7H2
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n/an/a 190n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins


Bioorg Med Chem 18: 5352-66 (2010)


Article DOI: 10.1016/j.bmc.2010.05.042
BindingDB Entry DOI: 10.7270/Q2PK0H4P
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50361943
PNG
(CHEMBL1939366)
Show SMILES c1cncc(c1)-c1nsc(n1)-c1cccnc1
Show InChI InChI=1S/C12H8N4S/c1-3-9(7-13-5-1)11-15-12(17-16-11)10-4-2-6-14-8-10/h1-8H
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n/an/a 200n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human aromatase using dibenzylfluorescein as substrate preincubated for 30 mins measured after 2 hrs by fluorimetry


Bioorg Med Chem 20: 510-20 (2011)


Article DOI: 10.1016/j.bmc.2011.09.031
BindingDB Entry DOI: 10.7270/Q2X067GF
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM23419
PNG
((2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro...)
Show SMILES Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1 |r|
Show InChI InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1
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n/an/a 230n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human aromatase using dibenzylfluorescein as substrate preincubated for 30 mins measured after 2 hrs by fluorimetry


Bioorg Med Chem 20: 510-20 (2011)


Article DOI: 10.1016/j.bmc.2011.09.031
BindingDB Entry DOI: 10.7270/Q2X067GF
More data for this
Ligand-Target Pair
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