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BDBM50185365 Adp[-Trp-Arg-Nva-Arg-Tyr-NH2]2::CHEMBL2371909::CHEMBL436493

SMILES: CCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O

InChI Key: InChIKey=TWBRLXCGQXCXSU-DGGARAOESA-N

Data: 3 KI  1 EC50

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 4 hits for monomerid = 50185365   
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
Neuropeptide Y receptor type 4


(Homo sapiens (Human))
BDBM50185365
PNG
(Adp[-Trp-Arg-Nva-Arg-Tyr-NH2]2 | CHEMBL2371909 | C...)
Show SMILES CCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |wU:99.104,3.3,18.18,73.77,66.69,41.43,wD:110.115,7.7,84.88,55.59,32.35,36.39,(.45,-20.37,;.5,-18.83,;-.81,-18.01,;-.76,-16.47,;.6,-15.75,;1.91,-16.56,;1.86,-18.1,;3.26,-15.83,;3.31,-14.29,;2.01,-13.48,;2.06,-11.94,;.74,-11.13,;.79,-9.59,;2.16,-8.86,;-.51,-8.78,;4.57,-16.65,;5.93,-15.92,;5.98,-14.38,;7.24,-16.73,;7.19,-18.27,;5.83,-19,;4.44,-18.35,;3.38,-19.47,;4.11,-20.83,;3.6,-22.29,;4.61,-23.46,;6.13,-23.19,;6.64,-21.73,;5.64,-20.55,;8.6,-16,;8.56,-14.47,;7.22,-13.75,;9.86,-13.67,;11.2,-14.39,;9.82,-12.14,;11.11,-11.35,;11.07,-9.82,;9.73,-9.1,;12.37,-9.03,;12.33,-7.5,;13.71,-9.75,;15.05,-8.98,;15.05,-7.44,;16.38,-6.67,;17.79,-7.28,;18.82,-6.12,;18.04,-4.78,;18.5,-3.31,;17.46,-2.17,;15.95,-2.49,;15.48,-3.97,;16.52,-5.12,;16.38,-9.75,;16.38,-11.29,;17.72,-8.98,;19.05,-9.75,;19.05,-11.29,;20.38,-12.06,;20.38,-13.6,;21.72,-14.37,;21.72,-15.91,;20.38,-16.68,;23.05,-16.68,;20.38,-8.98,;20.38,-7.44,;21.72,-9.75,;23.05,-8.98,;23.05,-7.44,;21.72,-6.67,;21.72,-5.13,;24.39,-9.75,;24.39,-11.29,;25.72,-8.98,;25.72,-7.44,;24.39,-6.67,;24.39,-5.13,;23.05,-4.36,;23.05,-2.82,;21.72,-2.05,;20.38,-2.82,;21.72,-.51,;27.05,-6.67,;28.39,-7.44,;27.05,-5.13,;28.39,-4.36,;29.72,-5.13,;31.05,-4.36,;31.05,-2.96,;32.27,-2.26,;33.47,-2.96,;34.81,-2.19,;33.47,-4.36,;32.26,-5.06,;28.39,-2.82,;29.72,-2.05,;27.05,-2.05,;-2.07,-15.66,;-2.02,-14.12,;-3.43,-16.39,;-3.48,-17.93,;-2.17,-18.74,;-2.22,-20.28,;-.91,-21.09,;-.96,-22.63,;.35,-23.44,;1.71,-22.72,;.3,-24.98,;-4.83,-18.66,;-6.14,-17.84,;-4.88,-20.19,;-6.24,-20.92,;-7.55,-20.11,;-8.91,-20.84,;-8.95,-22.24,;-10.19,-22.9,;-11.37,-22.16,;-12.74,-22.89,;-11.34,-20.76,;-10.1,-20.1,;-6.29,-22.46,;-7.65,-23.19,;-4.98,-23.27,)|
Show InChI InChI=1S/C80H118N28O14/c1-3-13-55(69(115)101-59(21-11-35-95-79(89)90)73(119)105-61(65(83)111)37-43-23-27-47(109)28-24-43)99-71(117)57(19-9-33-93-77(85)86)103-75(121)63(39-45-41-97-53-17-7-5-15-49(45)53)107-67(113)51(81)31-32-52(82)68(114)108-64(40-46-42-98-54-18-8-6-16-50(46)54)76(122)104-58(20-10-34-94-78(87)88)72(118)100-56(14-4-2)70(116)102-60(22-12-36-96-80(91)92)74(120)106-62(66(84)112)38-44-25-29-48(110)30-26-44/h5-8,15-18,23-30,41-42,51-52,55-64,97-98,109-110H,3-4,9-14,19-22,31-40,81-82H2,1-2H3,(H2,83,111)(H2,84,112)(H,99,117)(H,100,118)(H,101,115)(H,102,116)(H,103,121)(H,104,122)(H,105,119)(H,106,120)(H,107,113)(H,108,114)(H4,85,86,93)(H4,87,88,94)(H4,89,90,95)(H4,91,92,96)/t51?,52?,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1
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4.20n/an/an/an/an/an/an/an/a



University of Cincinnati

Curated by ChEMBL


Assay Description
Inhibition of [3H]-FPP incorporation into biotin-linked K-ras decapeptide (CVIM) by bovine farnesyltransferase


J Med Chem 49: 2661-5 (2006)


Article DOI: 10.1021/jm050907d
BindingDB Entry DOI: 10.7270/Q2XS5TZ9
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50185365
PNG
(Adp[-Trp-Arg-Nva-Arg-Tyr-NH2]2 | CHEMBL2371909 | C...)
Show SMILES CCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |wU:99.104,3.3,18.18,73.77,66.69,41.43,wD:110.115,7.7,84.88,55.59,32.35,36.39,(.45,-20.37,;.5,-18.83,;-.81,-18.01,;-.76,-16.47,;.6,-15.75,;1.91,-16.56,;1.86,-18.1,;3.26,-15.83,;3.31,-14.29,;2.01,-13.48,;2.06,-11.94,;.74,-11.13,;.79,-9.59,;2.16,-8.86,;-.51,-8.78,;4.57,-16.65,;5.93,-15.92,;5.98,-14.38,;7.24,-16.73,;7.19,-18.27,;5.83,-19,;4.44,-18.35,;3.38,-19.47,;4.11,-20.83,;3.6,-22.29,;4.61,-23.46,;6.13,-23.19,;6.64,-21.73,;5.64,-20.55,;8.6,-16,;8.56,-14.47,;7.22,-13.75,;9.86,-13.67,;11.2,-14.39,;9.82,-12.14,;11.11,-11.35,;11.07,-9.82,;9.73,-9.1,;12.37,-9.03,;12.33,-7.5,;13.71,-9.75,;15.05,-8.98,;15.05,-7.44,;16.38,-6.67,;17.79,-7.28,;18.82,-6.12,;18.04,-4.78,;18.5,-3.31,;17.46,-2.17,;15.95,-2.49,;15.48,-3.97,;16.52,-5.12,;16.38,-9.75,;16.38,-11.29,;17.72,-8.98,;19.05,-9.75,;19.05,-11.29,;20.38,-12.06,;20.38,-13.6,;21.72,-14.37,;21.72,-15.91,;20.38,-16.68,;23.05,-16.68,;20.38,-8.98,;20.38,-7.44,;21.72,-9.75,;23.05,-8.98,;23.05,-7.44,;21.72,-6.67,;21.72,-5.13,;24.39,-9.75,;24.39,-11.29,;25.72,-8.98,;25.72,-7.44,;24.39,-6.67,;24.39,-5.13,;23.05,-4.36,;23.05,-2.82,;21.72,-2.05,;20.38,-2.82,;21.72,-.51,;27.05,-6.67,;28.39,-7.44,;27.05,-5.13,;28.39,-4.36,;29.72,-5.13,;31.05,-4.36,;31.05,-2.96,;32.27,-2.26,;33.47,-2.96,;34.81,-2.19,;33.47,-4.36,;32.26,-5.06,;28.39,-2.82,;29.72,-2.05,;27.05,-2.05,;-2.07,-15.66,;-2.02,-14.12,;-3.43,-16.39,;-3.48,-17.93,;-2.17,-18.74,;-2.22,-20.28,;-.91,-21.09,;-.96,-22.63,;.35,-23.44,;1.71,-22.72,;.3,-24.98,;-4.83,-18.66,;-6.14,-17.84,;-4.88,-20.19,;-6.24,-20.92,;-7.55,-20.11,;-8.91,-20.84,;-8.95,-22.24,;-10.19,-22.9,;-11.37,-22.16,;-12.74,-22.89,;-11.34,-20.76,;-10.1,-20.1,;-6.29,-22.46,;-7.65,-23.19,;-4.98,-23.27,)|
Show InChI InChI=1S/C80H118N28O14/c1-3-13-55(69(115)101-59(21-11-35-95-79(89)90)73(119)105-61(65(83)111)37-43-23-27-47(109)28-24-43)99-71(117)57(19-9-33-93-77(85)86)103-75(121)63(39-45-41-97-53-17-7-5-15-49(45)53)107-67(113)51(81)31-32-52(82)68(114)108-64(40-46-42-98-54-18-8-6-16-50(46)54)76(122)104-58(20-10-34-94-78(87)88)72(118)100-56(14-4-2)70(116)102-60(22-12-36-96-80(91)92)74(120)106-62(66(84)112)38-44-25-29-48(110)30-26-44/h5-8,15-18,23-30,41-42,51-52,55-64,97-98,109-110H,3-4,9-14,19-22,31-40,81-82H2,1-2H3,(H2,83,111)(H2,84,112)(H,99,117)(H,100,118)(H,101,115)(H,102,116)(H,103,121)(H,104,122)(H,105,119)(H,106,120)(H,107,113)(H,108,114)(H4,85,86,93)(H4,87,88,94)(H4,89,90,95)(H4,91,92,96)/t51?,52?,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1
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PubMed
140n/an/an/an/an/an/an/an/a



University of Cincinnati

Curated by ChEMBL


Assay Description
Displacement of [125I]NPY from human NPY1 receptor expressed in CHO cells


J Med Chem 49: 2661-5 (2006)


Article DOI: 10.1021/jm050907d
BindingDB Entry DOI: 10.7270/Q2XS5TZ9
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM50185365
PNG
(Adp[-Trp-Arg-Nva-Arg-Tyr-NH2]2 | CHEMBL2371909 | C...)
Show SMILES CCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |wU:99.104,3.3,18.18,73.77,66.69,41.43,wD:110.115,7.7,84.88,55.59,32.35,36.39,(.45,-20.37,;.5,-18.83,;-.81,-18.01,;-.76,-16.47,;.6,-15.75,;1.91,-16.56,;1.86,-18.1,;3.26,-15.83,;3.31,-14.29,;2.01,-13.48,;2.06,-11.94,;.74,-11.13,;.79,-9.59,;2.16,-8.86,;-.51,-8.78,;4.57,-16.65,;5.93,-15.92,;5.98,-14.38,;7.24,-16.73,;7.19,-18.27,;5.83,-19,;4.44,-18.35,;3.38,-19.47,;4.11,-20.83,;3.6,-22.29,;4.61,-23.46,;6.13,-23.19,;6.64,-21.73,;5.64,-20.55,;8.6,-16,;8.56,-14.47,;7.22,-13.75,;9.86,-13.67,;11.2,-14.39,;9.82,-12.14,;11.11,-11.35,;11.07,-9.82,;9.73,-9.1,;12.37,-9.03,;12.33,-7.5,;13.71,-9.75,;15.05,-8.98,;15.05,-7.44,;16.38,-6.67,;17.79,-7.28,;18.82,-6.12,;18.04,-4.78,;18.5,-3.31,;17.46,-2.17,;15.95,-2.49,;15.48,-3.97,;16.52,-5.12,;16.38,-9.75,;16.38,-11.29,;17.72,-8.98,;19.05,-9.75,;19.05,-11.29,;20.38,-12.06,;20.38,-13.6,;21.72,-14.37,;21.72,-15.91,;20.38,-16.68,;23.05,-16.68,;20.38,-8.98,;20.38,-7.44,;21.72,-9.75,;23.05,-8.98,;23.05,-7.44,;21.72,-6.67,;21.72,-5.13,;24.39,-9.75,;24.39,-11.29,;25.72,-8.98,;25.72,-7.44,;24.39,-6.67,;24.39,-5.13,;23.05,-4.36,;23.05,-2.82,;21.72,-2.05,;20.38,-2.82,;21.72,-.51,;27.05,-6.67,;28.39,-7.44,;27.05,-5.13,;28.39,-4.36,;29.72,-5.13,;31.05,-4.36,;31.05,-2.96,;32.27,-2.26,;33.47,-2.96,;34.81,-2.19,;33.47,-4.36,;32.26,-5.06,;28.39,-2.82,;29.72,-2.05,;27.05,-2.05,;-2.07,-15.66,;-2.02,-14.12,;-3.43,-16.39,;-3.48,-17.93,;-2.17,-18.74,;-2.22,-20.28,;-.91,-21.09,;-.96,-22.63,;.35,-23.44,;1.71,-22.72,;.3,-24.98,;-4.83,-18.66,;-6.14,-17.84,;-4.88,-20.19,;-6.24,-20.92,;-7.55,-20.11,;-8.91,-20.84,;-8.95,-22.24,;-10.19,-22.9,;-11.37,-22.16,;-12.74,-22.89,;-11.34,-20.76,;-10.1,-20.1,;-6.29,-22.46,;-7.65,-23.19,;-4.98,-23.27,)|
Show InChI InChI=1S/C80H118N28O14/c1-3-13-55(69(115)101-59(21-11-35-95-79(89)90)73(119)105-61(65(83)111)37-43-23-27-47(109)28-24-43)99-71(117)57(19-9-33-93-77(85)86)103-75(121)63(39-45-41-97-53-17-7-5-15-49(45)53)107-67(113)51(81)31-32-52(82)68(114)108-64(40-46-42-98-54-18-8-6-16-50(46)54)76(122)104-58(20-10-34-94-78(87)88)72(118)100-56(14-4-2)70(116)102-60(22-12-36-96-80(91)92)74(120)106-62(66(84)112)38-44-25-29-48(110)30-26-44/h5-8,15-18,23-30,41-42,51-52,55-64,97-98,109-110H,3-4,9-14,19-22,31-40,81-82H2,1-2H3,(H2,83,111)(H2,84,112)(H,99,117)(H,100,118)(H,101,115)(H,102,116)(H,103,121)(H,104,122)(H,105,119)(H,106,120)(H,107,113)(H,108,114)(H4,85,86,93)(H4,87,88,94)(H4,89,90,95)(H4,91,92,96)/t51?,52?,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1
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360n/an/an/an/an/an/an/an/a



University of Cincinnati

Curated by ChEMBL


Assay Description
Displacement of [125I]NPY from human NPY2 receptor expressed in CHO cells


J Med Chem 49: 2661-5 (2006)


Article DOI: 10.1021/jm050907d
BindingDB Entry DOI: 10.7270/Q2XS5TZ9
More data for this
Ligand-Target Pair
PPYR1


(Homo sapiens (Human))
BDBM50185365
PNG
(Adp[-Trp-Arg-Nva-Arg-Tyr-NH2]2 | CHEMBL2371909 | C...)
Show SMILES CCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |wU:99.104,3.3,18.18,73.77,66.69,41.43,wD:110.115,7.7,84.88,55.59,32.35,36.39,(.45,-20.37,;.5,-18.83,;-.81,-18.01,;-.76,-16.47,;.6,-15.75,;1.91,-16.56,;1.86,-18.1,;3.26,-15.83,;3.31,-14.29,;2.01,-13.48,;2.06,-11.94,;.74,-11.13,;.79,-9.59,;2.16,-8.86,;-.51,-8.78,;4.57,-16.65,;5.93,-15.92,;5.98,-14.38,;7.24,-16.73,;7.19,-18.27,;5.83,-19,;4.44,-18.35,;3.38,-19.47,;4.11,-20.83,;3.6,-22.29,;4.61,-23.46,;6.13,-23.19,;6.64,-21.73,;5.64,-20.55,;8.6,-16,;8.56,-14.47,;7.22,-13.75,;9.86,-13.67,;11.2,-14.39,;9.82,-12.14,;11.11,-11.35,;11.07,-9.82,;9.73,-9.1,;12.37,-9.03,;12.33,-7.5,;13.71,-9.75,;15.05,-8.98,;15.05,-7.44,;16.38,-6.67,;17.79,-7.28,;18.82,-6.12,;18.04,-4.78,;18.5,-3.31,;17.46,-2.17,;15.95,-2.49,;15.48,-3.97,;16.52,-5.12,;16.38,-9.75,;16.38,-11.29,;17.72,-8.98,;19.05,-9.75,;19.05,-11.29,;20.38,-12.06,;20.38,-13.6,;21.72,-14.37,;21.72,-15.91,;20.38,-16.68,;23.05,-16.68,;20.38,-8.98,;20.38,-7.44,;21.72,-9.75,;23.05,-8.98,;23.05,-7.44,;21.72,-6.67,;21.72,-5.13,;24.39,-9.75,;24.39,-11.29,;25.72,-8.98,;25.72,-7.44,;24.39,-6.67,;24.39,-5.13,;23.05,-4.36,;23.05,-2.82,;21.72,-2.05,;20.38,-2.82,;21.72,-.51,;27.05,-6.67,;28.39,-7.44,;27.05,-5.13,;28.39,-4.36,;29.72,-5.13,;31.05,-4.36,;31.05,-2.96,;32.27,-2.26,;33.47,-2.96,;34.81,-2.19,;33.47,-4.36,;32.26,-5.06,;28.39,-2.82,;29.72,-2.05,;27.05,-2.05,;-2.07,-15.66,;-2.02,-14.12,;-3.43,-16.39,;-3.48,-17.93,;-2.17,-18.74,;-2.22,-20.28,;-.91,-21.09,;-.96,-22.63,;.35,-23.44,;1.71,-22.72,;.3,-24.98,;-4.83,-18.66,;-6.14,-17.84,;-4.88,-20.19,;-6.24,-20.92,;-7.55,-20.11,;-8.91,-20.84,;-8.95,-22.24,;-10.19,-22.9,;-11.37,-22.16,;-12.74,-22.89,;-11.34,-20.76,;-10.1,-20.1,;-6.29,-22.46,;-7.65,-23.19,;-4.98,-23.27,)|
Show InChI InChI=1S/C80H118N28O14/c1-3-13-55(69(115)101-59(21-11-35-95-79(89)90)73(119)105-61(65(83)111)37-43-23-27-47(109)28-24-43)99-71(117)57(19-9-33-93-77(85)86)103-75(121)63(39-45-41-97-53-17-7-5-15-49(45)53)107-67(113)51(81)31-32-52(82)68(114)108-64(40-46-42-98-54-18-8-6-16-50(46)54)76(122)104-58(20-10-34-94-78(87)88)72(118)100-56(14-4-2)70(116)102-60(22-12-36-96-80(91)92)74(120)106-62(66(84)112)38-44-25-29-48(110)30-26-44/h5-8,15-18,23-30,41-42,51-52,55-64,97-98,109-110H,3-4,9-14,19-22,31-40,81-82H2,1-2H3,(H2,83,111)(H2,84,112)(H,99,117)(H,100,118)(H,101,115)(H,102,116)(H,103,121)(H,104,122)(H,105,119)(H,106,120)(H,107,113)(H,108,114)(H4,85,86,93)(H4,87,88,94)(H4,89,90,95)(H4,91,92,96)/t51?,52?,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1
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n/an/an/an/a 460n/an/an/an/a



University of Cincinnati

Curated by ChEMBL


Assay Description
Agonist activity at human NPY4 receptor in HEK293 cells by inhibition of forskolin-stimulated cAMP synthesis


J Med Chem 49: 2661-5 (2006)


Article DOI: 10.1021/jm050907d
BindingDB Entry DOI: 10.7270/Q2XS5TZ9
More data for this
Ligand-Target Pair