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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 2347.6
BDBM50003052

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

Found 2 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))
BDBM50003052
PNG
(CHEMBL413658 | c(33,36)-Ala-Arg-Tyr-Tyr-Ser-Ala-Le...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]1CCCCNC(=O)CC[C@@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC1=O)C(N)=O)C(=O)N[C@@H](CC(N)=O)C(C)=O |wU:112.115,96.99,4.4,20.28,71.83,59.70,159.163,129.157,30.38,144.148,113.118,48.50,105.109,wD:53.57,104.107,8.17,40.46,119.122,83.94,133.137,2.2,(16.33,-35.94,;16.45,-37.49,;17.83,-38.16,;18.23,-36.64,;17.95,-39.68,;16.67,-40.54,;15.29,-39.88,;15.17,-38.35,;14.03,-40.75,;14.13,-42.28,;15.51,-42.96,;16.79,-42.09,;18.17,-42.74,;18.29,-44.28,;19.67,-44.95,;17.01,-45.15,;15.63,-44.47,;12.62,-40.08,;11.36,-40.96,;11.48,-42.49,;9.98,-40.28,;9.86,-38.75,;11.12,-37.89,;12.57,-38.39,;13.51,-37.18,;12.66,-35.91,;11.17,-36.34,;8.71,-41.15,;7.31,-40.48,;6.05,-41.34,;7.19,-38.95,;8.5,-38.07,;8.48,-36.53,;9.83,-35.75,;9.83,-34.98,;8.5,-34.21,;11.16,-34.23,;5.82,-38.28,;5.71,-36.75,;6.98,-35.89,;4.33,-36.08,;3.06,-36.95,;3.17,-38.49,;1.9,-39.35,;4.55,-39.15,;4.21,-34.54,;2.83,-33.89,;1.56,-34.76,;2.71,-32.34,;3.97,-31.48,;1.32,-31.69,;1.21,-30.15,;2.48,-29.29,;-.17,-29.49,;-1.45,-30.35,;-1.33,-31.88,;-.29,-27.95,;-1.68,-27.27,;-2.94,-28.15,;-1.8,-25.76,;-.52,-24.89,;.86,-25.55,;2.14,-24.7,;3.5,-25.35,;3.62,-26.87,;5.02,-27.55,;2.36,-27.76,;.98,-27.09,;-3.18,-25.08,;-3.29,-23.55,;-4.67,-22.88,;-2.01,-22.69,;-.46,-22.69,;2.14,-22.66,;2.94,-23.98,;4.48,-23.93,;5.21,-22.57,;6.75,-22.53,;4.39,-21.26,;2.85,-21.31,;-2.13,-21.15,;-.86,-20.29,;.52,-20.96,;-.98,-18.74,;-2.36,-18.09,;-3.63,-18.95,;-5.03,-18.28,;-6.29,-19.14,;-7.68,-18.49,;-7.79,-16.97,;-8.95,-19.35,;.28,-17.9,;.16,-16.36,;-1.22,-15.69,;1.45,-15.5,;2.83,-16.17,;1.99,-14.1,;1.13,-12.81,;1.87,-11.42,;1.03,-10.2,;3.44,-11.28,;3.56,-14.04,;4.42,-15.31,;4.34,-12.76,;5.84,-12.78,;6.66,-14.02,;8.25,-13.84,;5.95,-15.38,;6.8,-16.67,;6.48,-11.34,;5.63,-10.06,;7.98,-11.13,;8.56,-9.73,;7.68,-8.45,;6.11,-8.59,;8.41,-7.05,;10.12,-9.64,;10.99,-10.92,;11.29,-8.65,;12.74,-9.19,;12.47,-10.71,;12.74,-12.22,;13.51,-13.55,;14.7,-14.56,;16.15,-15.08,;17.69,-15.08,;17.95,-16.59,;19.13,-14.56,;20.32,-13.55,;21.09,-12.22,;21.36,-10.71,;21.09,-9.19,;22.54,-8.65,;20.32,-7.87,;21.5,-6.87,;22.94,-7.39,;24.14,-6.4,;25.58,-6.93,;25.85,-8.45,;27.3,-8.97,;24.65,-9.44,;19.13,-6.87,;17.69,-6.34,;17.95,-4.83,;16.15,-6.34,;15.89,-4.83,;17.06,-3.85,;16.79,-2.32,;15.33,-1.77,;17.97,-1.32,;14.7,-6.87,;13.51,-7.87,;12.33,-6.87,;22.54,-12.76,;23.72,-11.77,;22.81,-14.28,;19.32,-40.36,;19.44,-41.9,;20.59,-39.49,;20.47,-37.95,;19.09,-37.29,;18.98,-35.75,;20.25,-34.89,;17.6,-35.09,;21.75,-37.09,;22.84,-35.98,;23.13,-37.76,)|
Show InChI InChI=1S/C107H167N33O27/c1-13-55(7)84(101(164)129-73(58(10)142)49-82(109)148)137-98(161)77(47-62-26-32-66(146)33-27-62)133-97(160)78(48-63-50-117-52-122-63)134-93(156)72(38-42-121-106(115)116)127-94(157)74(43-53(3)4)130-88(151)57(9)123-99(162)79(51-141)135-96(159)76(46-61-24-30-65(145)31-25-61)132-95(158)75(45-60-22-28-64(144)29-23-60)131-91(154)70(21-18-41-120-105(113)114)136-107(167)140(12)80(44-54(5)6)100(163)138-85(56(8)14-2)102(165)139-86(59(11)143)103(166)128-68-19-15-16-39-118-83(149)37-35-67(87(110)150)124-89(152)69(20-17-40-119-104(111)112)125-92(155)71(126-90(68)153)34-36-81(108)147/h22-33,50,52-57,59,67-80,84-86,141,143-146H,13-21,34-49,51H2,1-12H3,(H2,108,147)(H2,109,148)(H2,110,150)(H,117,122)(H,118,149)(H,123,162)(H,124,152)(H,125,155)(H,126,153)(H,127,157)(H,128,166)(H,129,164)(H,130,151)(H,131,154)(H,132,158)(H,133,160)(H,134,156)(H,135,159)(H,136,167)(H,137,161)(H,138,163)(H,139,165)(H4,111,112,119)(H4,113,114,120)(H4,115,116,121)/t55-,56-,57-,59+,67+,68-,69+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,84-,85-,86-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

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



Salk Institute

Curated by ChEMBL


Assay Description
Displacement of l25I-PYY from Neuropeptide Y receptor type 2 of human neuroblastoma SK-N-BE cells


J Med Chem 35: 3653-9 (1992)


BindingDB Entry DOI: 10.7270/Q2QZ2BK9
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50003052
PNG
(CHEMBL413658 | c(33,36)-Ala-Arg-Tyr-Tyr-Ser-Ala-Le...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]1CCCCNC(=O)CC[C@@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC1=O)C(N)=O)C(=O)N[C@@H](CC(N)=O)C(C)=O |wU:112.115,96.99,4.4,20.28,71.83,59.70,159.163,129.157,30.38,144.148,113.118,48.50,105.109,wD:53.57,104.107,8.17,40.46,119.122,83.94,133.137,2.2,(16.33,-35.94,;16.45,-37.49,;17.83,-38.16,;18.23,-36.64,;17.95,-39.68,;16.67,-40.54,;15.29,-39.88,;15.17,-38.35,;14.03,-40.75,;14.13,-42.28,;15.51,-42.96,;16.79,-42.09,;18.17,-42.74,;18.29,-44.28,;19.67,-44.95,;17.01,-45.15,;15.63,-44.47,;12.62,-40.08,;11.36,-40.96,;11.48,-42.49,;9.98,-40.28,;9.86,-38.75,;11.12,-37.89,;12.57,-38.39,;13.51,-37.18,;12.66,-35.91,;11.17,-36.34,;8.71,-41.15,;7.31,-40.48,;6.05,-41.34,;7.19,-38.95,;8.5,-38.07,;8.48,-36.53,;9.83,-35.75,;9.83,-34.98,;8.5,-34.21,;11.16,-34.23,;5.82,-38.28,;5.71,-36.75,;6.98,-35.89,;4.33,-36.08,;3.06,-36.95,;3.17,-38.49,;1.9,-39.35,;4.55,-39.15,;4.21,-34.54,;2.83,-33.89,;1.56,-34.76,;2.71,-32.34,;3.97,-31.48,;1.32,-31.69,;1.21,-30.15,;2.48,-29.29,;-.17,-29.49,;-1.45,-30.35,;-1.33,-31.88,;-.29,-27.95,;-1.68,-27.27,;-2.94,-28.15,;-1.8,-25.76,;-.52,-24.89,;.86,-25.55,;2.14,-24.7,;3.5,-25.35,;3.62,-26.87,;5.02,-27.55,;2.36,-27.76,;.98,-27.09,;-3.18,-25.08,;-3.29,-23.55,;-4.67,-22.88,;-2.01,-22.69,;-.46,-22.69,;2.14,-22.66,;2.94,-23.98,;4.48,-23.93,;5.21,-22.57,;6.75,-22.53,;4.39,-21.26,;2.85,-21.31,;-2.13,-21.15,;-.86,-20.29,;.52,-20.96,;-.98,-18.74,;-2.36,-18.09,;-3.63,-18.95,;-5.03,-18.28,;-6.29,-19.14,;-7.68,-18.49,;-7.79,-16.97,;-8.95,-19.35,;.28,-17.9,;.16,-16.36,;-1.22,-15.69,;1.45,-15.5,;2.83,-16.17,;1.99,-14.1,;1.13,-12.81,;1.87,-11.42,;1.03,-10.2,;3.44,-11.28,;3.56,-14.04,;4.42,-15.31,;4.34,-12.76,;5.84,-12.78,;6.66,-14.02,;8.25,-13.84,;5.95,-15.38,;6.8,-16.67,;6.48,-11.34,;5.63,-10.06,;7.98,-11.13,;8.56,-9.73,;7.68,-8.45,;6.11,-8.59,;8.41,-7.05,;10.12,-9.64,;10.99,-10.92,;11.29,-8.65,;12.74,-9.19,;12.47,-10.71,;12.74,-12.22,;13.51,-13.55,;14.7,-14.56,;16.15,-15.08,;17.69,-15.08,;17.95,-16.59,;19.13,-14.56,;20.32,-13.55,;21.09,-12.22,;21.36,-10.71,;21.09,-9.19,;22.54,-8.65,;20.32,-7.87,;21.5,-6.87,;22.94,-7.39,;24.14,-6.4,;25.58,-6.93,;25.85,-8.45,;27.3,-8.97,;24.65,-9.44,;19.13,-6.87,;17.69,-6.34,;17.95,-4.83,;16.15,-6.34,;15.89,-4.83,;17.06,-3.85,;16.79,-2.32,;15.33,-1.77,;17.97,-1.32,;14.7,-6.87,;13.51,-7.87,;12.33,-6.87,;22.54,-12.76,;23.72,-11.77,;22.81,-14.28,;19.32,-40.36,;19.44,-41.9,;20.59,-39.49,;20.47,-37.95,;19.09,-37.29,;18.98,-35.75,;20.25,-34.89,;17.6,-35.09,;21.75,-37.09,;22.84,-35.98,;23.13,-37.76,)|
Show InChI InChI=1S/C107H167N33O27/c1-13-55(7)84(101(164)129-73(58(10)142)49-82(109)148)137-98(161)77(47-62-26-32-66(146)33-27-62)133-97(160)78(48-63-50-117-52-122-63)134-93(156)72(38-42-121-106(115)116)127-94(157)74(43-53(3)4)130-88(151)57(9)123-99(162)79(51-141)135-96(159)76(46-61-24-30-65(145)31-25-61)132-95(158)75(45-60-22-28-64(144)29-23-60)131-91(154)70(21-18-41-120-105(113)114)136-107(167)140(12)80(44-54(5)6)100(163)138-85(56(8)14-2)102(165)139-86(59(11)143)103(166)128-68-19-15-16-39-118-83(149)37-35-67(87(110)150)124-89(152)69(20-17-40-119-104(111)112)125-92(155)71(126-90(68)153)34-36-81(108)147/h22-33,50,52-57,59,67-80,84-86,141,143-146H,13-21,34-49,51H2,1-12H3,(H2,108,147)(H2,109,148)(H2,110,150)(H,117,122)(H,118,149)(H,123,162)(H,124,152)(H,125,155)(H,126,153)(H,127,157)(H,128,166)(H,129,164)(H,130,151)(H,131,154)(H,132,158)(H,133,160)(H,134,156)(H,135,159)(H,136,167)(H,137,161)(H,138,163)(H,139,165)(H4,111,112,119)(H4,113,114,120)(H4,115,116,121)/t55-,56-,57-,59+,67+,68-,69+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,84-,85-,86-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

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



Salk Institute

Curated by ChEMBL


Assay Description
Displacement of l25I-PYY from Neuropeptide Y receptor type 1 of human neuroblastoma SK-N-MC cells


J Med Chem 35: 3653-9 (1992)


BindingDB Entry DOI: 10.7270/Q2QZ2BK9
More data for this
Ligand-Target Pair