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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 2441.7
BDBM50003054

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 1


(Homo sapiens (Human))
BDBM50003054
PNG
(CHEMBL406025 | c(30,34)-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](Cc1cnc[nH]1)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)[C@H](C)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](NC(=O)[C@@H](NC1=O)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C111H169N35O28/c1-10-56(5)86(104(170)141-81(51-84(113)153)101(167)132-70-17-12-13-40-123-85(154)38-37-74(94(160)131-72(19-15-42-125-109(116)117)93(159)142-82(107(173)174)49-64-27-35-69(152)36-28-64)133-91(157)73(20-16-43-126-110(118)119)135-106(172)88(60(9)148)146-105(171)87(57(6)11-2)144-96(70)162)145-102(168)79(48-63-25-33-68(151)34-26-63)139-100(166)80(50-65-52-122-54-128-65)140-95(161)75(39-44-127-111(120)121)134-97(163)76(45-55(3)4)136-90(156)59(8)129-103(169)83(53-147)143-99(165)78(47-62-23-31-67(150)32-24-62)138-98(164)77(46-61-21-29-66(149)30-22-61)137-92(158)71(130-89(155)58(7)112)18-14-41-124-108(114)115/h21-36,52,54-60,70-83,86-88,147-152H,10-20,37-51,53,112H2,1-9H3,(H2,113,153)(H,122,128)(H,123,154)(H,129,169)(H,130,155)(H,131,160)(H,132,167)(H,133,157)(H,134,163)(H,135,172)(H,136,156)(H,137,158)(H,138,164)(H,139,166)(H,140,161)(H,141,170)(H,142,159)(H,143,165)(H,144,162)(H,145,168)(H,146,171)(H,173,174)(H4,114,115,124)(H4,116,117,125)(H4,118,119,126)(H4,120,121,127)/t56-,57-,58-,59-,60+,70+,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,86-,87-,88+/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
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM50003054
PNG
(CHEMBL406025 | c(30,34)-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](Cc1cnc[nH]1)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)[C@H](C)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](NC(=O)[C@@H](NC1=O)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C111H169N35O28/c1-10-56(5)86(104(170)141-81(51-84(113)153)101(167)132-70-17-12-13-40-123-85(154)38-37-74(94(160)131-72(19-15-42-125-109(116)117)93(159)142-82(107(173)174)49-64-27-35-69(152)36-28-64)133-91(157)73(20-16-43-126-110(118)119)135-106(172)88(60(9)148)146-105(171)87(57(6)11-2)144-96(70)162)145-102(168)79(48-63-25-33-68(151)34-26-63)139-100(166)80(50-65-52-122-54-128-65)140-95(161)75(39-44-127-111(120)121)134-97(163)76(45-55(3)4)136-90(156)59(8)129-103(169)83(53-147)143-99(165)78(47-62-23-31-67(150)32-24-62)138-98(164)77(46-61-21-29-66(149)30-22-61)137-92(158)71(130-89(155)58(7)112)18-14-41-124-108(114)115/h21-36,52,54-60,70-83,86-88,147-152H,10-20,37-51,53,112H2,1-9H3,(H2,113,153)(H,122,128)(H,123,154)(H,129,169)(H,130,155)(H,131,160)(H,132,167)(H,133,157)(H,134,163)(H,135,172)(H,136,156)(H,137,158)(H,138,164)(H,139,166)(H,140,161)(H,141,170)(H,142,159)(H,143,165)(H,144,162)(H,145,168)(H,146,171)(H,173,174)(H4,114,115,124)(H4,116,117,125)(H4,118,119,126)(H4,120,121,127)/t56-,57-,58-,59-,60+,70+,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,86-,87-,88+/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 360n/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