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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 1503.7
BDBM50197024

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 4 hits in this display   
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
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM50197024
PNG
(AcPYY(26-36) | CHEMBL397527)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |wU:57.58,20.28,75.76,42.43,58.61,95.96,4.4,wD:34.35,8.17,64.65,50.51,84.85,(4.82,1.3,;4.82,-.24,;6.15,-1.01,;3.49,-1.01,;3.49,-2.55,;2.16,-3.32,;.82,-2.55,;.82,-1.01,;-.51,-3.32,;-.51,-4.86,;.82,-5.63,;2.16,-4.86,;3.49,-5.63,;3.49,-7.17,;4.81,-7.94,;2.16,-7.94,;.82,-7.17,;-1.84,-2.56,;-3.17,-3.34,;-3.17,-4.88,;-4.5,-2.57,;-4.5,-1.03,;-3.17,-.26,;-1.76,-.89,;-.73,.26,;-1.5,1.59,;-3.01,1.27,;-5.84,-3.32,;-7.17,-2.55,;-8.5,-3.32,;-7.17,-1.01,;4.82,-3.32,;4.82,-4.86,;6.15,-2.54,;7.48,-3.31,;7.48,-4.85,;8.81,-5.62,;10.13,-4.84,;8.81,-7.16,;8.81,-2.54,;8.81,-1,;10.15,-3.31,;11.48,-2.55,;11.48,-1.01,;12.81,-.24,;12.81,1.3,;14.15,-1.01,;12.81,-3.32,;12.81,-4.86,;14.14,-2.54,;15.48,-3.32,;15.48,-4.86,;16.8,-5.63,;14.14,-5.63,;16.8,-2.55,;16.8,-1.01,;18.14,-3.32,;19.48,-2.55,;19.48,-1.01,;18.14,-.24,;20.81,-.23,;20.81,-3.32,;20.81,-4.86,;22.14,-2.54,;23.47,-3.31,;23.47,-4.85,;24.8,-5.62,;24.8,-7.16,;26.13,-7.92,;26.13,-9.46,;24.8,-10.23,;27.47,-10.23,;24.8,-2.54,;24.8,-1,;26.13,-3.31,;27.47,-2.54,;27.47,-1,;28.8,-.23,;28.8,1.31,;27.47,2.08,;30.14,2.08,;28.8,-3.31,;28.8,-4.85,;30.13,-2.54,;31.47,-3.31,;31.47,-4.85,;32.79,-5.62,;32.79,-7.16,;34.13,-7.93,;34.13,-9.47,;32.79,-10.23,;35.46,-10.23,;32.79,-2.54,;32.79,-1,;34.13,-3.31,;35.46,-2.54,;35.46,-1,;36.79,-.23,;38.13,-1,;39.47,-.23,;39.47,1.31,;40.79,2.08,;38.13,2.08,;36.79,1.31,;36.79,-3.31,;38.13,-2.54,;36.79,-4.85,)|
Show InChI InChI=1S/C68H106N22O17/c1-33(2)25-47(85-61(102)49(28-39-15-19-42(94)20-16-39)87-62(103)50(80-37(8)92)29-40-31-76-32-79-40)60(101)88-51(30-53(70)96)63(104)86-48(26-34(3)4)64(105)89-54(35(5)6)65(106)90-55(36(7)91)66(107)83-44(12-10-24-78-68(74)75)57(98)82-45(21-22-52(69)95)59(100)81-43(11-9-23-77-67(72)73)58(99)84-46(56(71)97)27-38-13-17-41(93)18-14-38/h13-20,31-36,43-51,54-55,91,93-94H,9-12,21-30H2,1-8H3,(H2,69,95)(H2,70,96)(H2,71,97)(H,76,79)(H,80,92)(H,81,100)(H,82,98)(H,83,107)(H,84,99)(H,85,102)(H,86,104)(H,87,103)(H,88,101)(H,89,105)(H,90,106)(H4,72,73,77)(H4,74,75,78)/t36-,43+,44+,45+,46+,47+,48+,49+,50+,51+,54+,55+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
670n/an/an/an/an/an/an/an/a



Bayer Pharmaceuticals Corporation

Curated by ChEMBL


Assay Description
Displacement of human [125I]PYY from NPY2 receptor expressed in human KAN-TS cells


Bioorg Med Chem Lett 17: 538-41 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.007
BindingDB Entry DOI: 10.7270/Q2959H6F
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5


(Homo sapiens (Human))
BDBM50197024
PNG
(AcPYY(26-36) | CHEMBL397527)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |wU:57.58,20.28,75.76,42.43,58.61,95.96,4.4,wD:34.35,8.17,64.65,50.51,84.85,(4.82,1.3,;4.82,-.24,;6.15,-1.01,;3.49,-1.01,;3.49,-2.55,;2.16,-3.32,;.82,-2.55,;.82,-1.01,;-.51,-3.32,;-.51,-4.86,;.82,-5.63,;2.16,-4.86,;3.49,-5.63,;3.49,-7.17,;4.81,-7.94,;2.16,-7.94,;.82,-7.17,;-1.84,-2.56,;-3.17,-3.34,;-3.17,-4.88,;-4.5,-2.57,;-4.5,-1.03,;-3.17,-.26,;-1.76,-.89,;-.73,.26,;-1.5,1.59,;-3.01,1.27,;-5.84,-3.32,;-7.17,-2.55,;-8.5,-3.32,;-7.17,-1.01,;4.82,-3.32,;4.82,-4.86,;6.15,-2.54,;7.48,-3.31,;7.48,-4.85,;8.81,-5.62,;10.13,-4.84,;8.81,-7.16,;8.81,-2.54,;8.81,-1,;10.15,-3.31,;11.48,-2.55,;11.48,-1.01,;12.81,-.24,;12.81,1.3,;14.15,-1.01,;12.81,-3.32,;12.81,-4.86,;14.14,-2.54,;15.48,-3.32,;15.48,-4.86,;16.8,-5.63,;14.14,-5.63,;16.8,-2.55,;16.8,-1.01,;18.14,-3.32,;19.48,-2.55,;19.48,-1.01,;18.14,-.24,;20.81,-.23,;20.81,-3.32,;20.81,-4.86,;22.14,-2.54,;23.47,-3.31,;23.47,-4.85,;24.8,-5.62,;24.8,-7.16,;26.13,-7.92,;26.13,-9.46,;24.8,-10.23,;27.47,-10.23,;24.8,-2.54,;24.8,-1,;26.13,-3.31,;27.47,-2.54,;27.47,-1,;28.8,-.23,;28.8,1.31,;27.47,2.08,;30.14,2.08,;28.8,-3.31,;28.8,-4.85,;30.13,-2.54,;31.47,-3.31,;31.47,-4.85,;32.79,-5.62,;32.79,-7.16,;34.13,-7.93,;34.13,-9.47,;32.79,-10.23,;35.46,-10.23,;32.79,-2.54,;32.79,-1,;34.13,-3.31,;35.46,-2.54,;35.46,-1,;36.79,-.23,;38.13,-1,;39.47,-.23,;39.47,1.31,;40.79,2.08,;38.13,2.08,;36.79,1.31,;36.79,-3.31,;38.13,-2.54,;36.79,-4.85,)|
Show InChI InChI=1S/C68H106N22O17/c1-33(2)25-47(85-61(102)49(28-39-15-19-42(94)20-16-39)87-62(103)50(80-37(8)92)29-40-31-76-32-79-40)60(101)88-51(30-53(70)96)63(104)86-48(26-34(3)4)64(105)89-54(35(5)6)65(106)90-55(36(7)91)66(107)83-44(12-10-24-78-68(74)75)57(98)82-45(21-22-52(69)95)59(100)81-43(11-9-23-77-67(72)73)58(99)84-46(56(71)97)27-38-13-17-41(93)18-14-38/h13-20,31-36,43-51,54-55,91,93-94H,9-12,21-30H2,1-8H3,(H2,69,95)(H2,70,96)(H2,71,97)(H,76,79)(H,80,92)(H,81,100)(H,82,98)(H,83,107)(H,84,99)(H,85,102)(H,86,104)(H,87,103)(H,88,101)(H,89,105)(H,90,106)(H4,72,73,77)(H4,74,75,78)/t36-,43+,44+,45+,46+,47+,48+,49+,50+,51+,54+,55+/m1/s1
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
>1.00E+3n/an/an/an/an/an/an/an/a



Bayer Pharmaceuticals Corporation

Curated by ChEMBL


Assay Description
Displacement of [125I]PYY from NPY5 receptor expressed in human HEK293 cells


Bioorg Med Chem Lett 17: 538-41 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.007
BindingDB Entry DOI: 10.7270/Q2959H6F
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50197024
PNG
(AcPYY(26-36) | CHEMBL397527)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |wU:57.58,20.28,75.76,42.43,58.61,95.96,4.4,wD:34.35,8.17,64.65,50.51,84.85,(4.82,1.3,;4.82,-.24,;6.15,-1.01,;3.49,-1.01,;3.49,-2.55,;2.16,-3.32,;.82,-2.55,;.82,-1.01,;-.51,-3.32,;-.51,-4.86,;.82,-5.63,;2.16,-4.86,;3.49,-5.63,;3.49,-7.17,;4.81,-7.94,;2.16,-7.94,;.82,-7.17,;-1.84,-2.56,;-3.17,-3.34,;-3.17,-4.88,;-4.5,-2.57,;-4.5,-1.03,;-3.17,-.26,;-1.76,-.89,;-.73,.26,;-1.5,1.59,;-3.01,1.27,;-5.84,-3.32,;-7.17,-2.55,;-8.5,-3.32,;-7.17,-1.01,;4.82,-3.32,;4.82,-4.86,;6.15,-2.54,;7.48,-3.31,;7.48,-4.85,;8.81,-5.62,;10.13,-4.84,;8.81,-7.16,;8.81,-2.54,;8.81,-1,;10.15,-3.31,;11.48,-2.55,;11.48,-1.01,;12.81,-.24,;12.81,1.3,;14.15,-1.01,;12.81,-3.32,;12.81,-4.86,;14.14,-2.54,;15.48,-3.32,;15.48,-4.86,;16.8,-5.63,;14.14,-5.63,;16.8,-2.55,;16.8,-1.01,;18.14,-3.32,;19.48,-2.55,;19.48,-1.01,;18.14,-.24,;20.81,-.23,;20.81,-3.32,;20.81,-4.86,;22.14,-2.54,;23.47,-3.31,;23.47,-4.85,;24.8,-5.62,;24.8,-7.16,;26.13,-7.92,;26.13,-9.46,;24.8,-10.23,;27.47,-10.23,;24.8,-2.54,;24.8,-1,;26.13,-3.31,;27.47,-2.54,;27.47,-1,;28.8,-.23,;28.8,1.31,;27.47,2.08,;30.14,2.08,;28.8,-3.31,;28.8,-4.85,;30.13,-2.54,;31.47,-3.31,;31.47,-4.85,;32.79,-5.62,;32.79,-7.16,;34.13,-7.93,;34.13,-9.47,;32.79,-10.23,;35.46,-10.23,;32.79,-2.54,;32.79,-1,;34.13,-3.31,;35.46,-2.54,;35.46,-1,;36.79,-.23,;38.13,-1,;39.47,-.23,;39.47,1.31,;40.79,2.08,;38.13,2.08,;36.79,1.31,;36.79,-3.31,;38.13,-2.54,;36.79,-4.85,)|
Show InChI InChI=1S/C68H106N22O17/c1-33(2)25-47(85-61(102)49(28-39-15-19-42(94)20-16-39)87-62(103)50(80-37(8)92)29-40-31-76-32-79-40)60(101)88-51(30-53(70)96)63(104)86-48(26-34(3)4)64(105)89-54(35(5)6)65(106)90-55(36(7)91)66(107)83-44(12-10-24-78-68(74)75)57(98)82-45(21-22-52(69)95)59(100)81-43(11-9-23-77-67(72)73)58(99)84-46(56(71)97)27-38-13-17-41(93)18-14-38/h13-20,31-36,43-51,54-55,91,93-94H,9-12,21-30H2,1-8H3,(H2,69,95)(H2,70,96)(H2,71,97)(H,76,79)(H,80,92)(H,81,100)(H,82,98)(H,83,107)(H,84,99)(H,85,102)(H,86,104)(H,87,103)(H,88,101)(H,89,105)(H,90,106)(H4,72,73,77)(H4,74,75,78)/t36-,43+,44+,45+,46+,47+,48+,49+,50+,51+,54+,55+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
>1.00E+3n/an/an/an/an/an/an/an/a



Bayer Pharmaceuticals Corporation

Curated by ChEMBL


Assay Description
Displacement of [125I]PYY from NPY1 receptor expressed in human SK-N-MC cells


Bioorg Med Chem Lett 17: 538-41 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.007
BindingDB Entry DOI: 10.7270/Q2959H6F
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM50197024
PNG
(AcPYY(26-36) | CHEMBL397527)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |wU:57.58,20.28,75.76,42.43,58.61,95.96,4.4,wD:34.35,8.17,64.65,50.51,84.85,(4.82,1.3,;4.82,-.24,;6.15,-1.01,;3.49,-1.01,;3.49,-2.55,;2.16,-3.32,;.82,-2.55,;.82,-1.01,;-.51,-3.32,;-.51,-4.86,;.82,-5.63,;2.16,-4.86,;3.49,-5.63,;3.49,-7.17,;4.81,-7.94,;2.16,-7.94,;.82,-7.17,;-1.84,-2.56,;-3.17,-3.34,;-3.17,-4.88,;-4.5,-2.57,;-4.5,-1.03,;-3.17,-.26,;-1.76,-.89,;-.73,.26,;-1.5,1.59,;-3.01,1.27,;-5.84,-3.32,;-7.17,-2.55,;-8.5,-3.32,;-7.17,-1.01,;4.82,-3.32,;4.82,-4.86,;6.15,-2.54,;7.48,-3.31,;7.48,-4.85,;8.81,-5.62,;10.13,-4.84,;8.81,-7.16,;8.81,-2.54,;8.81,-1,;10.15,-3.31,;11.48,-2.55,;11.48,-1.01,;12.81,-.24,;12.81,1.3,;14.15,-1.01,;12.81,-3.32,;12.81,-4.86,;14.14,-2.54,;15.48,-3.32,;15.48,-4.86,;16.8,-5.63,;14.14,-5.63,;16.8,-2.55,;16.8,-1.01,;18.14,-3.32,;19.48,-2.55,;19.48,-1.01,;18.14,-.24,;20.81,-.23,;20.81,-3.32,;20.81,-4.86,;22.14,-2.54,;23.47,-3.31,;23.47,-4.85,;24.8,-5.62,;24.8,-7.16,;26.13,-7.92,;26.13,-9.46,;24.8,-10.23,;27.47,-10.23,;24.8,-2.54,;24.8,-1,;26.13,-3.31,;27.47,-2.54,;27.47,-1,;28.8,-.23,;28.8,1.31,;27.47,2.08,;30.14,2.08,;28.8,-3.31,;28.8,-4.85,;30.13,-2.54,;31.47,-3.31,;31.47,-4.85,;32.79,-5.62,;32.79,-7.16,;34.13,-7.93,;34.13,-9.47,;32.79,-10.23,;35.46,-10.23,;32.79,-2.54,;32.79,-1,;34.13,-3.31,;35.46,-2.54,;35.46,-1,;36.79,-.23,;38.13,-1,;39.47,-.23,;39.47,1.31,;40.79,2.08,;38.13,2.08,;36.79,1.31,;36.79,-3.31,;38.13,-2.54,;36.79,-4.85,)|
Show InChI InChI=1S/C68H106N22O17/c1-33(2)25-47(85-61(102)49(28-39-15-19-42(94)20-16-39)87-62(103)50(80-37(8)92)29-40-31-76-32-79-40)60(101)88-51(30-53(70)96)63(104)86-48(26-34(3)4)64(105)89-54(35(5)6)65(106)90-55(36(7)91)66(107)83-44(12-10-24-78-68(74)75)57(98)82-45(21-22-52(69)95)59(100)81-43(11-9-23-77-67(72)73)58(99)84-46(56(71)97)27-38-13-17-41(93)18-14-38/h13-20,31-36,43-51,54-55,91,93-94H,9-12,21-30H2,1-8H3,(H2,69,95)(H2,70,96)(H2,71,97)(H,76,79)(H,80,92)(H,81,100)(H,82,98)(H,83,107)(H,84,99)(H,85,102)(H,86,104)(H,87,103)(H,88,101)(H,89,105)(H,90,106)(H4,72,73,77)(H4,74,75,78)/t36-,43+,44+,45+,46+,47+,48+,49+,50+,51+,54+,55+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 430n/an/an/an/a



Bayer Pharmaceuticals Corporation

Curated by ChEMBL


Assay Description
Agonist activity at human NPY2 receptor expressed in human KAN-TS cells by [35S]GTPgammaS incorporation assay


Bioorg Med Chem Lett 17: 538-41 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.007
BindingDB Entry DOI: 10.7270/Q2959H6F
More data for this
Ligand-Target Pair