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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 1617.8
BDBM50197018

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))
BDBM50197018
PNG
(CHEMBL268200 | PYY(25-36))
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CCCN=C(N)N)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:65.66,66.69,4.4,83.84,20.28,50.51,103.104,wD:58.59,8.17,30.32,72.73,42.43,92.93,(7.74,-14.58,;7.74,-16.12,;9.08,-16.89,;6.41,-16.89,;6.41,-18.43,;5.07,-19.18,;3.73,-18.41,;3.73,-16.87,;2.41,-19.18,;2.41,-20.72,;3.73,-21.49,;5.07,-20.72,;6.41,-21.49,;6.41,-23.03,;7.72,-23.8,;5.07,-23.8,;3.73,-23.03,;1.07,-18.42,;-.25,-19.2,;-.25,-20.74,;-1.58,-18.43,;-1.58,-16.89,;-.25,-16.12,;1.15,-16.75,;2.19,-15.6,;1.42,-14.27,;-.09,-14.59,;-2.92,-19.19,;-4.26,-18.42,;-4.26,-16.88,;-5.59,-19.19,;-6.94,-18.41,;-5.59,-20.73,;-4.26,-21.5,;-4.26,-23.04,;-2.92,-23.81,;-2.91,-25.35,;-4.26,-26.11,;-1.6,-26.11,;7.74,-19.2,;7.74,-20.74,;9.07,-18.42,;10.4,-19.19,;10.4,-20.73,;11.73,-21.5,;13.05,-20.72,;11.73,-23.04,;11.73,-18.42,;11.73,-16.88,;13.06,-19.18,;14.4,-18.42,;14.4,-16.88,;15.73,-16.11,;15.73,-14.57,;17.07,-16.88,;15.73,-19.19,;15.73,-20.73,;17.06,-18.41,;18.39,-19.19,;18.39,-20.73,;19.72,-21.5,;17.06,-21.5,;19.72,-18.42,;19.72,-16.88,;21.06,-19.19,;22.39,-18.42,;22.39,-16.88,;21.06,-16.11,;23.72,-16.1,;23.72,-19.19,;23.72,-20.73,;25.05,-18.41,;26.38,-19.18,;26.38,-20.72,;27.71,-21.49,;27.71,-23.03,;29.05,-23.8,;29.05,-25.34,;27.71,-26.1,;30.38,-26.1,;27.71,-18.41,;27.71,-16.87,;29.05,-19.18,;30.39,-18.42,;30.39,-16.88,;31.71,-16.11,;31.71,-14.57,;30.38,-13.79,;33.05,-13.8,;31.71,-19.19,;31.71,-20.73,;33.04,-18.41,;34.38,-19.18,;34.38,-20.72,;35.71,-21.49,;35.71,-23.03,;37.04,-23.8,;37.04,-25.34,;35.7,-26.1,;38.38,-26.1,;35.71,-18.41,;35.71,-16.87,;37.04,-19.18,;38.38,-18.42,;38.38,-16.88,;39.71,-16.11,;41.04,-16.88,;42.38,-16.11,;42.38,-14.57,;43.71,-13.8,;41.04,-13.8,;39.71,-14.57,;39.71,-19.19,;41.04,-18.42,;39.71,-20.73,)|
Show InChI InChI=1S/C72H116N26O17/c1-35(2)27-49(93-64(110)51(30-40-16-20-43(101)21-17-40)95-65(111)52(31-41-33-83-34-87-41)92-59(105)44(73)11-8-24-84-70(77)78)63(109)96-53(32-55(75)103)66(112)94-50(28-36(3)4)67(113)97-56(37(5)6)68(114)98-57(38(7)99)69(115)90-46(13-10-26-86-72(81)82)60(106)89-47(22-23-54(74)102)62(108)88-45(12-9-25-85-71(79)80)61(107)91-48(58(76)104)29-39-14-18-42(100)19-15-39/h14-21,33-38,44-53,56-57,99-101H,8-13,22-32,73H2,1-7H3,(H2,74,102)(H2,75,103)(H2,76,104)(H,83,87)(H,88,108)(H,89,106)(H,90,115)(H,91,107)(H,92,105)(H,93,110)(H,94,112)(H,95,111)(H,96,109)(H,97,113)(H,98,114)(H4,77,78,84)(H4,79,80,85)(H4,81,82,86)/t38-,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,56+,57+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
270n/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))
BDBM50197018
PNG
(CHEMBL268200 | PYY(25-36))
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CCCN=C(N)N)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:65.66,66.69,4.4,83.84,20.28,50.51,103.104,wD:58.59,8.17,30.32,72.73,42.43,92.93,(7.74,-14.58,;7.74,-16.12,;9.08,-16.89,;6.41,-16.89,;6.41,-18.43,;5.07,-19.18,;3.73,-18.41,;3.73,-16.87,;2.41,-19.18,;2.41,-20.72,;3.73,-21.49,;5.07,-20.72,;6.41,-21.49,;6.41,-23.03,;7.72,-23.8,;5.07,-23.8,;3.73,-23.03,;1.07,-18.42,;-.25,-19.2,;-.25,-20.74,;-1.58,-18.43,;-1.58,-16.89,;-.25,-16.12,;1.15,-16.75,;2.19,-15.6,;1.42,-14.27,;-.09,-14.59,;-2.92,-19.19,;-4.26,-18.42,;-4.26,-16.88,;-5.59,-19.19,;-6.94,-18.41,;-5.59,-20.73,;-4.26,-21.5,;-4.26,-23.04,;-2.92,-23.81,;-2.91,-25.35,;-4.26,-26.11,;-1.6,-26.11,;7.74,-19.2,;7.74,-20.74,;9.07,-18.42,;10.4,-19.19,;10.4,-20.73,;11.73,-21.5,;13.05,-20.72,;11.73,-23.04,;11.73,-18.42,;11.73,-16.88,;13.06,-19.18,;14.4,-18.42,;14.4,-16.88,;15.73,-16.11,;15.73,-14.57,;17.07,-16.88,;15.73,-19.19,;15.73,-20.73,;17.06,-18.41,;18.39,-19.19,;18.39,-20.73,;19.72,-21.5,;17.06,-21.5,;19.72,-18.42,;19.72,-16.88,;21.06,-19.19,;22.39,-18.42,;22.39,-16.88,;21.06,-16.11,;23.72,-16.1,;23.72,-19.19,;23.72,-20.73,;25.05,-18.41,;26.38,-19.18,;26.38,-20.72,;27.71,-21.49,;27.71,-23.03,;29.05,-23.8,;29.05,-25.34,;27.71,-26.1,;30.38,-26.1,;27.71,-18.41,;27.71,-16.87,;29.05,-19.18,;30.39,-18.42,;30.39,-16.88,;31.71,-16.11,;31.71,-14.57,;30.38,-13.79,;33.05,-13.8,;31.71,-19.19,;31.71,-20.73,;33.04,-18.41,;34.38,-19.18,;34.38,-20.72,;35.71,-21.49,;35.71,-23.03,;37.04,-23.8,;37.04,-25.34,;35.7,-26.1,;38.38,-26.1,;35.71,-18.41,;35.71,-16.87,;37.04,-19.18,;38.38,-18.42,;38.38,-16.88,;39.71,-16.11,;41.04,-16.88,;42.38,-16.11,;42.38,-14.57,;43.71,-13.8,;41.04,-13.8,;39.71,-14.57,;39.71,-19.19,;41.04,-18.42,;39.71,-20.73,)|
Show InChI InChI=1S/C72H116N26O17/c1-35(2)27-49(93-64(110)51(30-40-16-20-43(101)21-17-40)95-65(111)52(31-41-33-83-34-87-41)92-59(105)44(73)11-8-24-84-70(77)78)63(109)96-53(32-55(75)103)66(112)94-50(28-36(3)4)67(113)97-56(37(5)6)68(114)98-57(38(7)99)69(115)90-46(13-10-26-86-72(81)82)60(106)89-47(22-23-54(74)102)62(108)88-45(12-9-25-85-71(79)80)61(107)91-48(58(76)104)29-39-14-18-42(100)19-15-39/h14-21,33-38,44-53,56-57,99-101H,8-13,22-32,73H2,1-7H3,(H2,74,102)(H2,75,103)(H2,76,104)(H,83,87)(H,88,108)(H,89,106)(H,90,115)(H,91,107)(H,92,105)(H,93,110)(H,94,112)(H,95,111)(H,96,109)(H,97,113)(H,98,114)(H4,77,78,84)(H4,79,80,85)(H4,81,82,86)/t38-,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,56+,57+/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))
BDBM50197018
PNG
(CHEMBL268200 | PYY(25-36))
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CCCN=C(N)N)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:65.66,66.69,4.4,83.84,20.28,50.51,103.104,wD:58.59,8.17,30.32,72.73,42.43,92.93,(7.74,-14.58,;7.74,-16.12,;9.08,-16.89,;6.41,-16.89,;6.41,-18.43,;5.07,-19.18,;3.73,-18.41,;3.73,-16.87,;2.41,-19.18,;2.41,-20.72,;3.73,-21.49,;5.07,-20.72,;6.41,-21.49,;6.41,-23.03,;7.72,-23.8,;5.07,-23.8,;3.73,-23.03,;1.07,-18.42,;-.25,-19.2,;-.25,-20.74,;-1.58,-18.43,;-1.58,-16.89,;-.25,-16.12,;1.15,-16.75,;2.19,-15.6,;1.42,-14.27,;-.09,-14.59,;-2.92,-19.19,;-4.26,-18.42,;-4.26,-16.88,;-5.59,-19.19,;-6.94,-18.41,;-5.59,-20.73,;-4.26,-21.5,;-4.26,-23.04,;-2.92,-23.81,;-2.91,-25.35,;-4.26,-26.11,;-1.6,-26.11,;7.74,-19.2,;7.74,-20.74,;9.07,-18.42,;10.4,-19.19,;10.4,-20.73,;11.73,-21.5,;13.05,-20.72,;11.73,-23.04,;11.73,-18.42,;11.73,-16.88,;13.06,-19.18,;14.4,-18.42,;14.4,-16.88,;15.73,-16.11,;15.73,-14.57,;17.07,-16.88,;15.73,-19.19,;15.73,-20.73,;17.06,-18.41,;18.39,-19.19,;18.39,-20.73,;19.72,-21.5,;17.06,-21.5,;19.72,-18.42,;19.72,-16.88,;21.06,-19.19,;22.39,-18.42,;22.39,-16.88,;21.06,-16.11,;23.72,-16.1,;23.72,-19.19,;23.72,-20.73,;25.05,-18.41,;26.38,-19.18,;26.38,-20.72,;27.71,-21.49,;27.71,-23.03,;29.05,-23.8,;29.05,-25.34,;27.71,-26.1,;30.38,-26.1,;27.71,-18.41,;27.71,-16.87,;29.05,-19.18,;30.39,-18.42,;30.39,-16.88,;31.71,-16.11,;31.71,-14.57,;30.38,-13.79,;33.05,-13.8,;31.71,-19.19,;31.71,-20.73,;33.04,-18.41,;34.38,-19.18,;34.38,-20.72,;35.71,-21.49,;35.71,-23.03,;37.04,-23.8,;37.04,-25.34,;35.7,-26.1,;38.38,-26.1,;35.71,-18.41,;35.71,-16.87,;37.04,-19.18,;38.38,-18.42,;38.38,-16.88,;39.71,-16.11,;41.04,-16.88,;42.38,-16.11,;42.38,-14.57,;43.71,-13.8,;41.04,-13.8,;39.71,-14.57,;39.71,-19.19,;41.04,-18.42,;39.71,-20.73,)|
Show InChI InChI=1S/C72H116N26O17/c1-35(2)27-49(93-64(110)51(30-40-16-20-43(101)21-17-40)95-65(111)52(31-41-33-83-34-87-41)92-59(105)44(73)11-8-24-84-70(77)78)63(109)96-53(32-55(75)103)66(112)94-50(28-36(3)4)67(113)97-56(37(5)6)68(114)98-57(38(7)99)69(115)90-46(13-10-26-86-72(81)82)60(106)89-47(22-23-54(74)102)62(108)88-45(12-9-25-85-71(79)80)61(107)91-48(58(76)104)29-39-14-18-42(100)19-15-39/h14-21,33-38,44-53,56-57,99-101H,8-13,22-32,73H2,1-7H3,(H2,74,102)(H2,75,103)(H2,76,104)(H,83,87)(H,88,108)(H,89,106)(H,90,115)(H,91,107)(H,92,105)(H,93,110)(H,94,112)(H,95,111)(H,96,109)(H,97,113)(H,98,114)(H4,77,78,84)(H4,79,80,85)(H4,81,82,86)/t38-,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,56+,57+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

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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))
BDBM50197018
PNG
(CHEMBL268200 | PYY(25-36))
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CCCN=C(N)N)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:65.66,66.69,4.4,83.84,20.28,50.51,103.104,wD:58.59,8.17,30.32,72.73,42.43,92.93,(7.74,-14.58,;7.74,-16.12,;9.08,-16.89,;6.41,-16.89,;6.41,-18.43,;5.07,-19.18,;3.73,-18.41,;3.73,-16.87,;2.41,-19.18,;2.41,-20.72,;3.73,-21.49,;5.07,-20.72,;6.41,-21.49,;6.41,-23.03,;7.72,-23.8,;5.07,-23.8,;3.73,-23.03,;1.07,-18.42,;-.25,-19.2,;-.25,-20.74,;-1.58,-18.43,;-1.58,-16.89,;-.25,-16.12,;1.15,-16.75,;2.19,-15.6,;1.42,-14.27,;-.09,-14.59,;-2.92,-19.19,;-4.26,-18.42,;-4.26,-16.88,;-5.59,-19.19,;-6.94,-18.41,;-5.59,-20.73,;-4.26,-21.5,;-4.26,-23.04,;-2.92,-23.81,;-2.91,-25.35,;-4.26,-26.11,;-1.6,-26.11,;7.74,-19.2,;7.74,-20.74,;9.07,-18.42,;10.4,-19.19,;10.4,-20.73,;11.73,-21.5,;13.05,-20.72,;11.73,-23.04,;11.73,-18.42,;11.73,-16.88,;13.06,-19.18,;14.4,-18.42,;14.4,-16.88,;15.73,-16.11,;15.73,-14.57,;17.07,-16.88,;15.73,-19.19,;15.73,-20.73,;17.06,-18.41,;18.39,-19.19,;18.39,-20.73,;19.72,-21.5,;17.06,-21.5,;19.72,-18.42,;19.72,-16.88,;21.06,-19.19,;22.39,-18.42,;22.39,-16.88,;21.06,-16.11,;23.72,-16.1,;23.72,-19.19,;23.72,-20.73,;25.05,-18.41,;26.38,-19.18,;26.38,-20.72,;27.71,-21.49,;27.71,-23.03,;29.05,-23.8,;29.05,-25.34,;27.71,-26.1,;30.38,-26.1,;27.71,-18.41,;27.71,-16.87,;29.05,-19.18,;30.39,-18.42,;30.39,-16.88,;31.71,-16.11,;31.71,-14.57,;30.38,-13.79,;33.05,-13.8,;31.71,-19.19,;31.71,-20.73,;33.04,-18.41,;34.38,-19.18,;34.38,-20.72,;35.71,-21.49,;35.71,-23.03,;37.04,-23.8,;37.04,-25.34,;35.7,-26.1,;38.38,-26.1,;35.71,-18.41,;35.71,-16.87,;37.04,-19.18,;38.38,-18.42,;38.38,-16.88,;39.71,-16.11,;41.04,-16.88,;42.38,-16.11,;42.38,-14.57,;43.71,-13.8,;41.04,-13.8,;39.71,-14.57,;39.71,-19.19,;41.04,-18.42,;39.71,-20.73,)|
Show InChI InChI=1S/C72H116N26O17/c1-35(2)27-49(93-64(110)51(30-40-16-20-43(101)21-17-40)95-65(111)52(31-41-33-83-34-87-41)92-59(105)44(73)11-8-24-84-70(77)78)63(109)96-53(32-55(75)103)66(112)94-50(28-36(3)4)67(113)97-56(37(5)6)68(114)98-57(38(7)99)69(115)90-46(13-10-26-86-72(81)82)60(106)89-47(22-23-54(74)102)62(108)88-45(12-9-25-85-71(79)80)61(107)91-48(58(76)104)29-39-14-18-42(100)19-15-39/h14-21,33-38,44-53,56-57,99-101H,8-13,22-32,73H2,1-7H3,(H2,74,102)(H2,75,103)(H2,76,104)(H,83,87)(H,88,108)(H,89,106)(H,90,115)(H,91,107)(H,92,105)(H,93,110)(H,94,112)(H,95,111)(H,96,109)(H,97,113)(H,98,114)(H4,77,78,84)(H4,79,80,85)(H4,81,82,86)/t38-,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,56+,57+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
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Article
PubMed
n/an/an/an/a 240n/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