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SMILES: Cc1ccc(cc1)S(=O)(=O)NC(=O)[C@H](Cc1ccccc1)N1C(=S)S\C(=C/c2ccc(cc2)-c2ccccc2)C1=O

InChI Key: InChIKey=MBJDUEXPIYPSAL-FQDLFVGUSA-N

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 18 hits for monomerid = 50067354   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50067354
PNG
(CHEMBL3401826)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(=O)[C@H](Cc1ccccc1)N1C(=S)S\C(=C/c2ccc(cc2)-c2ccccc2)C1=O |r|
Show InChI InChI=1S/C32H26N2O4S3/c1-22-12-18-27(19-13-22)41(37,38)33-30(35)28(20-23-8-4-2-5-9-23)34-31(36)29(40-32(34)39)21-24-14-16-26(17-15-24)25-10-6-3-7-11-25/h2-19,21,28H,20H2,1H3,(H,33,35)/b29-21-/t28-/m0/s1
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720n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Bcl-XL (unknown origin) using 5-FAM-Bid-BH3 as substrate preincubated for 30 mins before substrate addition measured after 20 mins by f...


Bioorg Med Chem 23: 1994-2003 (2015)


Article DOI: 10.1016/j.bmc.2015.03.024
BindingDB Entry DOI: 10.7270/Q2C24Z35
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50067354
PNG
(CHEMBL3401826)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(=O)[C@H](Cc1ccccc1)N1C(=S)S\C(=C/c2ccc(cc2)-c2ccccc2)C1=O |r|
Show InChI InChI=1S/C32H26N2O4S3/c1-22-12-18-27(19-13-22)41(37,38)33-30(35)28(20-23-8-4-2-5-9-23)34-31(36)29(40-32(34)39)21-24-14-16-26(17-15-24)25-10-6-3-7-11-25/h2-19,21,28H,20H2,1H3,(H,33,35)/b29-21-/t28-/m0/s1
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1.10E+3n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of 5-FAM-tagged Bid-BH3 peptide binding to Mcl1 (unknown origin) by fluorescence polarization assay


Bioorg Med Chem 27: 2771-2783 (2019)


Article DOI: 10.1016/j.bmc.2019.05.003
BindingDB Entry DOI: 10.7270/Q2765JNW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50067354
PNG
(CHEMBL3401826)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(=O)[C@H](Cc1ccccc1)N1C(=S)S\C(=C/c2ccc(cc2)-c2ccccc2)C1=O |r|
Show InChI InChI=1S/C32H26N2O4S3/c1-22-12-18-27(19-13-22)41(37,38)33-30(35)28(20-23-8-4-2-5-9-23)34-31(36)29(40-32(34)39)21-24-14-16-26(17-15-24)25-10-6-3-7-11-25/h2-19,21,28H,20H2,1H3,(H,33,35)/b29-21-/t28-/m0/s1
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250n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Mcl-1 (unknown origin) using 5-FAM-Bid-BH3 as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fl...


Bioorg Med Chem 23: 1994-2003 (2015)


Article DOI: 10.1016/j.bmc.2015.03.024
BindingDB Entry DOI: 10.7270/Q2C24Z35
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50067354
PNG
(CHEMBL3401826)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(=O)[C@H](Cc1ccccc1)N1C(=S)S\C(=C/c2ccc(cc2)-c2ccccc2)C1=O |r|
Show InChI InChI=1S/C32H26N2O4S3/c1-22-12-18-27(19-13-22)41(37,38)33-30(35)28(20-23-8-4-2-5-9-23)34-31(36)29(40-32(34)39)21-24-14-16-26(17-15-24)25-10-6-3-7-11-25/h2-19,21,28H,20H2,1H3,(H,33,35)/b29-21-/t28-/m0/s1
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570n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Bcl-xL (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 25: 5265-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.051
BindingDB Entry DOI: 10.7270/Q2RB76DD
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50067354
PNG
(CHEMBL3401826)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(=O)[C@H](Cc1ccccc1)N1C(=S)S\C(=C/c2ccc(cc2)-c2ccccc2)C1=O |r|
Show InChI InChI=1S/C32H26N2O4S3/c1-22-12-18-27(19-13-22)41(37,38)33-30(35)28(20-23-8-4-2-5-9-23)34-31(36)29(40-32(34)39)21-24-14-16-26(17-15-24)25-10-6-3-7-11-25/h2-19,21,28H,20H2,1H3,(H,33,35)/b29-21-/t28-/m0/s1
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290n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Mcl-1 (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 25: 5265-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.051
BindingDB Entry DOI: 10.7270/Q2RB76DD
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50067354
PNG
(CHEMBL3401826)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(=O)[C@H](Cc1ccccc1)N1C(=S)S\C(=C/c2ccc(cc2)-c2ccccc2)C1=O |r|
Show InChI InChI=1S/C32H26N2O4S3/c1-22-12-18-27(19-13-22)41(37,38)33-30(35)28(20-23-8-4-2-5-9-23)34-31(36)29(40-32(34)39)21-24-14-16-26(17-15-24)25-10-6-3-7-11-25/h2-19,21,28H,20H2,1H3,(H,33,35)/b29-21-/t28-/m0/s1
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500n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Bcl-2 (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 25: 5265-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.051
BindingDB Entry DOI: 10.7270/Q2RB76DD
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50067354
PNG
(CHEMBL3401826)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(=O)[C@H](Cc1ccccc1)N1C(=S)S\C(=C/c2ccc(cc2)-c2ccccc2)C1=O |r|
Show InChI InChI=1S/C32H26N2O4S3/c1-22-12-18-27(19-13-22)41(37,38)33-30(35)28(20-23-8-4-2-5-9-23)34-31(36)29(40-32(34)39)21-24-14-16-26(17-15-24)25-10-6-3-7-11-25/h2-19,21,28H,20H2,1H3,(H,33,35)/b29-21-/t28-/m0/s1
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660n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Competitive binding affinity to Bcl-XL (unknown origin) preincubated for 30 mins followed by 5-FAM-Bid-BH3 peptide addition measured after 20 mins by...


Bioorg Med Chem 23: 7359-65 (2015)


Article DOI: 10.1016/j.bmc.2015.10.023
BindingDB Entry DOI: 10.7270/Q2FQ9ZD8
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50067354
PNG
(CHEMBL3401826)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(=O)[C@H](Cc1ccccc1)N1C(=S)S\C(=C/c2ccc(cc2)-c2ccccc2)C1=O |r|
Show InChI InChI=1S/C32H26N2O4S3/c1-22-12-18-27(19-13-22)41(37,38)33-30(35)28(20-23-8-4-2-5-9-23)34-31(36)29(40-32(34)39)21-24-14-16-26(17-15-24)25-10-6-3-7-11-25/h2-19,21,28H,20H2,1H3,(H,33,35)/b29-21-/t28-/m0/s1
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250n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Competitive binding affinity to Mcl-1 (unknown origin) preincubated for 30 mins followed by 5-FAM-Bid-BH3 peptide addition measured after 20 mins by ...


Bioorg Med Chem 23: 7359-65 (2015)


Article DOI: 10.1016/j.bmc.2015.10.023
BindingDB Entry DOI: 10.7270/Q2FQ9ZD8
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50067354
PNG
(CHEMBL3401826)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(=O)[C@H](Cc1ccccc1)N1C(=S)S\C(=C/c2ccc(cc2)-c2ccccc2)C1=O |r|
Show InChI InChI=1S/C32H26N2O4S3/c1-22-12-18-27(19-13-22)41(37,38)33-30(35)28(20-23-8-4-2-5-9-23)34-31(36)29(40-32(34)39)21-24-14-16-26(17-15-24)25-10-6-3-7-11-25/h2-19,21,28H,20H2,1H3,(H,33,35)/b29-21-/t28-/m0/s1
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620n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Competitive binding affinity to Bcl-2 (unknown origin) preincubated for 30 mins followed by 5-FAM-Bid-BH3 peptide addition measured after 20 mins by ...


Bioorg Med Chem 23: 7359-65 (2015)


Article DOI: 10.1016/j.bmc.2015.10.023
BindingDB Entry DOI: 10.7270/Q2FQ9ZD8
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50067354
PNG
(CHEMBL3401826)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(=O)[C@H](Cc1ccccc1)N1C(=S)S\C(=C/c2ccc(cc2)-c2ccccc2)C1=O |r|
Show InChI InChI=1S/C32H26N2O4S3/c1-22-12-18-27(19-13-22)41(37,38)33-30(35)28(20-23-8-4-2-5-9-23)34-31(36)29(40-32(34)39)21-24-14-16-26(17-15-24)25-10-6-3-7-11-25/h2-19,21,28H,20H2,1H3,(H,33,35)/b29-21-/t28-/m0/s1
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440n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FAM-labeled Bid-BH3 peptide binding to MCL1 (unknown origin) preincubated for 30 mins followed by N-terminal FAM-labeled Bid...


Bioorg Med Chem 25: 1939-1948 (2017)


Article DOI: 10.1016/j.bmc.2017.02.014
BindingDB Entry DOI: 10.7270/Q2765HKK
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50067354
PNG
(CHEMBL3401826)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(=O)[C@H](Cc1ccccc1)N1C(=S)S\C(=C/c2ccc(cc2)-c2ccccc2)C1=O |r|
Show InChI InChI=1S/C32H26N2O4S3/c1-22-12-18-27(19-13-22)41(37,38)33-30(35)28(20-23-8-4-2-5-9-23)34-31(36)29(40-32(34)39)21-24-14-16-26(17-15-24)25-10-6-3-7-11-25/h2-19,21,28H,20H2,1H3,(H,33,35)/b29-21-/t28-/m0/s1
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810n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FAM-labeled Bid-BH3 peptide binding to Bcl-XL (unknown origin) preincubated for 30 mins followed by N-terminal FAM-labeled B...


Bioorg Med Chem 25: 1939-1948 (2017)


Article DOI: 10.1016/j.bmc.2017.02.014
BindingDB Entry DOI: 10.7270/Q2765HKK
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50067354
PNG
(CHEMBL3401826)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(=O)[C@H](Cc1ccccc1)N1C(=S)S\C(=C/c2ccc(cc2)-c2ccccc2)C1=O |r|
Show InChI InChI=1S/C32H26N2O4S3/c1-22-12-18-27(19-13-22)41(37,38)33-30(35)28(20-23-8-4-2-5-9-23)34-31(36)29(40-32(34)39)21-24-14-16-26(17-15-24)25-10-6-3-7-11-25/h2-19,21,28H,20H2,1H3,(H,33,35)/b29-21-/t28-/m0/s1
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760n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FAM-labeled Bid-BH3 peptide binding to Bcl2 (unknown origin) preincubated for 30 mins followed by N-terminal FAM-labeled Bid...


Bioorg Med Chem 25: 1939-1948 (2017)


Article DOI: 10.1016/j.bmc.2017.02.014
BindingDB Entry DOI: 10.7270/Q2765HKK
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50067354
PNG
(CHEMBL3401826)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(=O)[C@H](Cc1ccccc1)N1C(=S)S\C(=C/c2ccc(cc2)-c2ccccc2)C1=O |r|
Show InChI InChI=1S/C32H26N2O4S3/c1-22-12-18-27(19-13-22)41(37,38)33-30(35)28(20-23-8-4-2-5-9-23)34-31(36)29(40-32(34)39)21-24-14-16-26(17-15-24)25-10-6-3-7-11-25/h2-19,21,28H,20H2,1H3,(H,33,35)/b29-21-/t28-/m0/s1
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1.20E+3n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of 5-FAM-Bid-BH3 peptide binding to Bcl-XL (unknown origin) pre-incubated for 30 mins followed by further incubation with 5-FAM-Bid-BH3 pe...


Bioorg Med Chem 25: 5548-5556 (2017)


Article DOI: 10.1016/j.bmc.2017.08.024
BindingDB Entry DOI: 10.7270/Q2FX7CX8
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50067354
PNG
(CHEMBL3401826)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(=O)[C@H](Cc1ccccc1)N1C(=S)S\C(=C/c2ccc(cc2)-c2ccccc2)C1=O |r|
Show InChI InChI=1S/C32H26N2O4S3/c1-22-12-18-27(19-13-22)41(37,38)33-30(35)28(20-23-8-4-2-5-9-23)34-31(36)29(40-32(34)39)21-24-14-16-26(17-15-24)25-10-6-3-7-11-25/h2-19,21,28H,20H2,1H3,(H,33,35)/b29-21-/t28-/m0/s1
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940n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of 5-FAM-Bid-BH3 peptide binding to Bcl2 (unknown origin) pre-incubated for 30 mins followed by further incubation with 5-FAM-Bid-BH3 pept...


Bioorg Med Chem 25: 5548-5556 (2017)


Article DOI: 10.1016/j.bmc.2017.08.024
BindingDB Entry DOI: 10.7270/Q2FX7CX8
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50067354
PNG
(CHEMBL3401826)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(=O)[C@H](Cc1ccccc1)N1C(=S)S\C(=C/c2ccc(cc2)-c2ccccc2)C1=O |r|
Show InChI InChI=1S/C32H26N2O4S3/c1-22-12-18-27(19-13-22)41(37,38)33-30(35)28(20-23-8-4-2-5-9-23)34-31(36)29(40-32(34)39)21-24-14-16-26(17-15-24)25-10-6-3-7-11-25/h2-19,21,28H,20H2,1H3,(H,33,35)/b29-21-/t28-/m0/s1
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470n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of 5-FAM-Bid-BH3 peptide binding to Mcl1 (unknown origin) pre-incubated for 30 mins followed by further incubation with 5-FAM-Bid-BH3 pept...


Bioorg Med Chem 25: 5548-5556 (2017)


Article DOI: 10.1016/j.bmc.2017.08.024
BindingDB Entry DOI: 10.7270/Q2FX7CX8
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50067354
PNG
(CHEMBL3401826)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(=O)[C@H](Cc1ccccc1)N1C(=S)S\C(=C/c2ccc(cc2)-c2ccccc2)C1=O |r|
Show InChI InChI=1S/C32H26N2O4S3/c1-22-12-18-27(19-13-22)41(37,38)33-30(35)28(20-23-8-4-2-5-9-23)34-31(36)29(40-32(34)39)21-24-14-16-26(17-15-24)25-10-6-3-7-11-25/h2-19,21,28H,20H2,1H3,(H,33,35)/b29-21-/t28-/m0/s1
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1.50E+3n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of 5-FAM-tagged Bid-BH3 peptide binding to Bcl2 (unknown origin) by fluorescence polarization assay


Bioorg Med Chem 27: 2771-2783 (2019)


Article DOI: 10.1016/j.bmc.2019.05.003
BindingDB Entry DOI: 10.7270/Q2765JNW
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50067354
PNG
(CHEMBL3401826)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(=O)[C@H](Cc1ccccc1)N1C(=S)S\C(=C/c2ccc(cc2)-c2ccccc2)C1=O |r|
Show InChI InChI=1S/C32H26N2O4S3/c1-22-12-18-27(19-13-22)41(37,38)33-30(35)28(20-23-8-4-2-5-9-23)34-31(36)29(40-32(34)39)21-24-14-16-26(17-15-24)25-10-6-3-7-11-25/h2-19,21,28H,20H2,1H3,(H,33,35)/b29-21-/t28-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.30E+3n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of 5-FAM-tagged Bid-BH3 peptide binding to Bcl-XL (unknown origin) by fluorescence polarization assay


Bioorg Med Chem 27: 2771-2783 (2019)


Article DOI: 10.1016/j.bmc.2019.05.003
BindingDB Entry DOI: 10.7270/Q2765JNW
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50067354
PNG
(CHEMBL3401826)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(=O)[C@H](Cc1ccccc1)N1C(=S)S\C(=C/c2ccc(cc2)-c2ccccc2)C1=O |r|
Show InChI InChI=1S/C32H26N2O4S3/c1-22-12-18-27(19-13-22)41(37,38)33-30(35)28(20-23-8-4-2-5-9-23)34-31(36)29(40-32(34)39)21-24-14-16-26(17-15-24)25-10-6-3-7-11-25/h2-19,21,28H,20H2,1H3,(H,33,35)/b29-21-/t28-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
660n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of Bcl-2 (unknown origin) using 5-FAM-Bid-BH3 as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fl...


Bioorg Med Chem 23: 1994-2003 (2015)


Article DOI: 10.1016/j.bmc.2015.03.024
BindingDB Entry DOI: 10.7270/Q2C24Z35
More data for this
Ligand-Target Pair