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BDBM50170660 CHEMBL190883::CHEMBL521582::N,N-dipropyl-2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethylamine::N-(4-methoxy-3-phenethoxyphenethyl)-N-propylpropan-1-amine::NE-100::[2-(4-Methoxy-3-phenethyloxy-phenyl)-ethyl]-dipropyl-amine

SMILES: CCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1

InChI Key: InChIKey=YBLIQJGXRLZBCZ-UHFFFAOYSA-N

Data: 10 KI  10 IC50  1 EC50

PDB links: 1 PDB ID matches this monomer.

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 21 hits for monomerid = 50170660   
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
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50170660
PNG
(CHEMBL190883 | CHEMBL521582 | N,N-dipropyl-2-[4-me...)
Show SMILES CCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1
Show InChI InChI=1S/C23H33NO2/c1-4-15-24(16-5-2)17-13-21-11-12-22(25-3)23(19-21)26-18-14-20-9-7-6-8-10-20/h6-12,19H,4-5,13-18H2,1-3H3
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1n/an/an/an/an/an/an/an/a



Universita degli Studi di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane without cerebellum


J Med Chem 51: 7523-31 (2009)


Article DOI: 10.1021/jm800965b
BindingDB Entry DOI: 10.7270/Q21837D3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50170660
PNG
(CHEMBL190883 | CHEMBL521582 | N,N-dipropyl-2-[4-me...)
Show SMILES CCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1
Show InChI InChI=1S/C23H33NO2/c1-4-15-24(16-5-2)17-13-21-11-12-22(25-3)23(19-21)26-18-14-20-9-7-6-8-10-20/h6-12,19H,4-5,13-18H2,1-3H3
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1n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand


J Med Chem 48: 4754-64 (2005)


Article DOI: 10.1021/jm049073+
BindingDB Entry DOI: 10.7270/Q2639QHB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50170660
PNG
(CHEMBL190883 | CHEMBL521582 | N,N-dipropyl-2-[4-me...)
Show SMILES CCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1
Show InChI InChI=1S/C23H33NO2/c1-4-15-24(16-5-2)17-13-21-11-12-22(25-3)23(19-21)26-18-14-20-9-7-6-8-10-20/h6-12,19H,4-5,13-18H2,1-3H3
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1.03n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes


J Med Chem 48: 8237-44 (2005)


Article DOI: 10.1021/jm050654o
BindingDB Entry DOI: 10.7270/Q2MP542J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50170660
PNG
(CHEMBL190883 | CHEMBL521582 | N,N-dipropyl-2-[4-me...)
Show SMILES CCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1
Show InChI InChI=1S/C23H33NO2/c1-4-15-24(16-5-2)17-13-21-11-12-22(25-3)23(19-21)26-18-14-20-9-7-6-8-10-20/h6-12,19H,4-5,13-18H2,1-3H3
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1.03n/an/an/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat brain homogenate


Bioorg Med Chem Lett 21: 3622-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.098
BindingDB Entry DOI: 10.7270/Q2ZS2WTH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50170660
PNG
(CHEMBL190883 | CHEMBL521582 | N,N-dipropyl-2-[4-me...)
Show SMILES CCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1
Show InChI InChI=1S/C23H33NO2/c1-4-15-24(16-5-2)17-13-21-11-12-22(25-3)23(19-21)26-18-14-20-9-7-6-8-10-20/h6-12,19H,4-5,13-18H2,1-3H3
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2.38n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane


Bioorg Med Chem Lett 18: 5238-41 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.065
BindingDB Entry DOI: 10.7270/Q2DB82SZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3-beta-hydroxysteroid-delta(8),delta(7)-isomerase


(Cavia porcellus)
BDBM50170660
PNG
(CHEMBL190883 | CHEMBL521582 | N,N-dipropyl-2-[4-me...)
Show SMILES CCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1
Show InChI InChI=1S/C23H33NO2/c1-4-15-24(16-5-2)17-13-21-11-12-22(25-3)23(19-21)26-18-14-20-9-7-6-8-10-20/h6-12,19H,4-5,13-18H2,1-3H3
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14.6n/an/an/an/an/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H](+/-)-emopamil from delta8-delta7 sterol isomerase (SI) site in guinea pig liver membranes


J Med Chem 48: 8237-44 (2005)


Article DOI: 10.1021/jm050654o
BindingDB Entry DOI: 10.7270/Q2MP542J
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid-delta(8),delta(7)-isomerase


(Cavia porcellus)
BDBM50170660
PNG
(CHEMBL190883 | CHEMBL521582 | N,N-dipropyl-2-[4-me...)
Show SMILES CCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1
Show InChI InChI=1S/C23H33NO2/c1-4-15-24(16-5-2)17-13-21-11-12-22(25-3)23(19-21)26-18-14-20-9-7-6-8-10-20/h6-12,19H,4-5,13-18H2,1-3H3
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15n/an/an/an/an/an/an/an/a



Universita degli Studi di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H](-)-(S)-emopamil from EBP in guinea pig liver membrane


J Med Chem 51: 7523-31 (2009)


Article DOI: 10.1021/jm800965b
BindingDB Entry DOI: 10.7270/Q21837D3
More data for this
Ligand-Target Pair
Anti-estrogen binding site (AEBS)


(Homo sapiens (Human))
BDBM50170660
PNG
(CHEMBL190883 | CHEMBL521582 | N,N-dipropyl-2-[4-me...)
Show SMILES CCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1
Show InChI InChI=1S/C23H33NO2/c1-4-15-24(16-5-2)17-13-21-11-12-22(25-3)23(19-21)26-18-14-20-9-7-6-8-10-20/h6-12,19H,4-5,13-18H2,1-3H3
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15n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Affinity for human EMP expressed in ERG2 deficient strain of Sacchromyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine as radioligand


J Med Chem 48: 4754-64 (2005)


Article DOI: 10.1021/jm049073+
BindingDB Entry DOI: 10.7270/Q2639QHB
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Rattus norvegicus (rat))
BDBM50170660
PNG
(CHEMBL190883 | CHEMBL521582 | N,N-dipropyl-2-[4-me...)
Show SMILES CCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1
Show InChI InChI=1S/C23H33NO2/c1-4-15-24(16-5-2)17-13-21-11-12-22(25-3)23(19-21)26-18-14-20-9-7-6-8-10-20/h6-12,19H,4-5,13-18H2,1-3H3
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3.62E+3n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN-35428 from DAT in rat striatum membrane


Bioorg Med Chem Lett 18: 5238-41 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.065
BindingDB Entry DOI: 10.7270/Q2DB82SZ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50170660
PNG
(CHEMBL190883 | CHEMBL521582 | N,N-dipropyl-2-[4-me...)
Show SMILES CCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1
Show InChI InChI=1S/C23H33NO2/c1-4-15-24(16-5-2)17-13-21-11-12-22(25-3)23(19-21)26-18-14-20-9-7-6-8-10-20/h6-12,19H,4-5,13-18H2,1-3H3
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>1.00E+4n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from SERT in rat brain stem membrane


Bioorg Med Chem Lett 18: 5238-41 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.065
BindingDB Entry DOI: 10.7270/Q2DB82SZ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50170660
PNG
(CHEMBL190883 | CHEMBL521582 | N,N-dipropyl-2-[4-me...)
Show SMILES CCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1
Show InChI InChI=1S/C23H33NO2/c1-4-15-24(16-5-2)17-13-21-11-12-22(25-3)23(19-21)26-18-14-20-9-7-6-8-10-20/h6-12,19H,4-5,13-18H2,1-3H3
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n/an/an/an/a 1.07E+4n/an/an/an/a



Universit£ di Bari

Curated by ChEMBL


Assay Description
Antiproliferative activity mediated by sigma 1 receptor in rat C6 glioma cells by MTT assay


J Med Chem 48: 8237-44 (2005)


Article DOI: 10.1021/jm050654o
BindingDB Entry DOI: 10.7270/Q2MP542J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50170660
PNG
(CHEMBL190883 | CHEMBL521582 | N,N-dipropyl-2-[4-me...)
Show SMILES CCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1
Show InChI InChI=1S/C23H33NO2/c1-4-15-24(16-5-2)17-13-21-11-12-22(25-3)23(19-21)26-18-14-20-9-7-6-8-10-20/h6-12,19H,4-5,13-18H2,1-3H3
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n/an/a 1.30n/an/an/an/an/an/a



Taisho Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity at Sigma opioid receptors on guinea pig brain membranes by [3H]3-PPP displacement.


J Med Chem 42: 3965-70 (1999)


BindingDB Entry DOI: 10.7270/Q2PR7WQ7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D(2) dopamine receptor


(Rattus norvegicus (rat))
BDBM50170660
PNG
(CHEMBL190883 | CHEMBL521582 | N,N-dipropyl-2-[4-me...)
Show SMILES CCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1
Show InChI InChI=1S/C23H33NO2/c1-4-15-24(16-5-2)17-13-21-11-12-22(25-3)23(19-21)26-18-14-20-9-7-6-8-10-20/h6-12,19H,4-5,13-18H2,1-3H3
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n/an/a>1.00E+3n/an/an/an/an/an/a



Taisho Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity at Dopamine receptor D2 of rat striatal membranes by [3H]-raclopride displacement.


J Med Chem 42: 3965-70 (1999)


BindingDB Entry DOI: 10.7270/Q2PR7WQ7
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50170660
PNG
(CHEMBL190883 | CHEMBL521582 | N,N-dipropyl-2-[4-me...)
Show SMILES CCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1
Show InChI InChI=1S/C23H33NO2/c1-4-15-24(16-5-2)17-13-21-11-12-22(25-3)23(19-21)26-18-14-20-9-7-6-8-10-20/h6-12,19H,4-5,13-18H2,1-3H3
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n/an/a 85n/an/an/an/an/an/a



Taisho Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity at Sigma opioid receptor type 2 on guinea pig brain membranes by [3H]DTG displacement in the presence of [3H]pentazocine.


J Med Chem 42: 3965-70 (1999)


BindingDB Entry DOI: 10.7270/Q2PR7WQ7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D(1A) dopamine receptor


(RAT)
BDBM50170660
PNG
(CHEMBL190883 | CHEMBL521582 | N,N-dipropyl-2-[4-me...)
Show SMILES CCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1
Show InChI InChI=1S/C23H33NO2/c1-4-15-24(16-5-2)17-13-21-11-12-22(25-3)23(19-21)26-18-14-20-9-7-6-8-10-20/h6-12,19H,4-5,13-18H2,1-3H3
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n/an/a>1.00E+3n/an/an/an/an/an/a



Taisho Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration against radioligand [3H]SCH-23390 binding to Dopamine receptor D1 in rat


J Med Chem 42: 1076-87 (1999)


Article DOI: 10.1021/jm980212v
BindingDB Entry DOI: 10.7270/Q29C6Z4V
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 1


(RAT)
BDBM50170660
PNG
(CHEMBL190883 | CHEMBL521582 | N,N-dipropyl-2-[4-me...)
Show SMILES CCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1
Show InChI InChI=1S/C23H33NO2/c1-4-15-24(16-5-2)17-13-21-11-12-22(25-3)23(19-21)26-18-14-20-9-7-6-8-10-20/h6-12,19H,4-5,13-18H2,1-3H3
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n/an/a>1.00E+3n/an/an/an/an/an/a



Taisho Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration against radioligand [3H]PCP binding to PCP site of N-methyl-D-aspartate glutamate receptor in rat


J Med Chem 42: 1076-87 (1999)


Article DOI: 10.1021/jm980212v
BindingDB Entry DOI: 10.7270/Q29C6Z4V
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Rattus norvegicus (rat))
BDBM50170660
PNG
(CHEMBL190883 | CHEMBL521582 | N,N-dipropyl-2-[4-me...)
Show SMILES CCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1
Show InChI InChI=1S/C23H33NO2/c1-4-15-24(16-5-2)17-13-21-11-12-22(25-3)23(19-21)26-18-14-20-9-7-6-8-10-20/h6-12,19H,4-5,13-18H2,1-3H3
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n/an/a 6.46E+3n/an/an/an/an/an/a



Taisho Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration against radioligand [3H]hydroxy-2-(di-n-propylamino)-tetralin binding to 5-hydroxytryptamine 1A receptor in rat


J Med Chem 42: 1076-87 (1999)


Article DOI: 10.1021/jm980212v
BindingDB Entry DOI: 10.7270/Q29C6Z4V
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))
BDBM50170660
PNG
(CHEMBL190883 | CHEMBL521582 | N,N-dipropyl-2-[4-me...)
Show SMILES CCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1
Show InChI InChI=1S/C23H33NO2/c1-4-15-24(16-5-2)17-13-21-11-12-22(25-3)23(19-21)26-18-14-20-9-7-6-8-10-20/h6-12,19H,4-5,13-18H2,1-3H3
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n/an/a>1.00E+3n/an/an/an/an/an/a



Taisho Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration against radioligand [3H](-)-sulpiride binding to Dopamine receptor D2 in rat


J Med Chem 42: 1076-87 (1999)


Article DOI: 10.1021/jm980212v
BindingDB Entry DOI: 10.7270/Q29C6Z4V
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50170660
PNG
(CHEMBL190883 | CHEMBL521582 | N,N-dipropyl-2-[4-me...)
Show SMILES CCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1
Show InChI InChI=1S/C23H33NO2/c1-4-15-24(16-5-2)17-13-21-11-12-22(25-3)23(19-21)26-18-14-20-9-7-6-8-10-20/h6-12,19H,4-5,13-18H2,1-3H3
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n/an/a 1.30n/an/an/an/an/an/a



Taisho Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane


J Med Chem 42: 1076-87 (1999)


Article DOI: 10.1021/jm980212v
BindingDB Entry DOI: 10.7270/Q29C6Z4V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50170660
PNG
(CHEMBL190883 | CHEMBL521582 | N,N-dipropyl-2-[4-me...)
Show SMILES CCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1
Show InChI InChI=1S/C23H33NO2/c1-4-15-24(16-5-2)17-13-21-11-12-22(25-3)23(19-21)26-18-14-20-9-7-6-8-10-20/h6-12,19H,4-5,13-18H2,1-3H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H]N-methylspiperone from human D2 receptor expressed in HEK cells


Bioorg Med Chem Lett 21: 3622-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.098
BindingDB Entry DOI: 10.7270/Q2ZS2WTH
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50170660
PNG
(CHEMBL190883 | CHEMBL521582 | N,N-dipropyl-2-[4-me...)
Show SMILES CCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1
Show InChI InChI=1S/C23H33NO2/c1-4-15-24(16-5-2)17-13-21-11-12-22(25-3)23(19-21)26-18-14-20-9-7-6-8-10-20/h6-12,19H,4-5,13-18H2,1-3H3
PDB

KEGG

UniProtKB/SwissProt

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antibodypedia
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CHEMBL
PC cid
PC sid
PDB
UniChem

Patents


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Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH233930 from human D1 receptor expressed in HEK cells


Bioorg Med Chem Lett 21: 3622-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.098
BindingDB Entry DOI: 10.7270/Q2ZS2WTH
More data for this
Ligand-Target Pair