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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 2539.0
BDBM50049746

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))
BDBM50049746
PNG
(CHEMBL441204 | NPY-analogs)
Show SMILES CCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C122H180N34O22S2/c1-11-23-85(105(165)143-89(31-21-51-137-121(131)132)109(169)147-91(101(125)161)57-71-37-45-77(159)46-38-71)141-107(167)87(29-19-49-135-119(127)128)145-113(173)95(59-73-61-139-83-27-17-15-25-79(73)83)149-115(175)97(153-111(171)93(53-65(5)6)151-117(177)99(67(9)13-3)155-103(163)81(123)55-69-33-41-75(157)42-34-69)63-179-180-64-98(154-112(172)94(54-66(7)8)152-118(178)100(68(10)14-4)156-104(164)82(124)56-70-35-43-76(158)44-36-70)116(176)150-96(60-74-62-140-84-28-18-16-26-80(74)84)114(174)146-88(30-20-50-136-120(129)130)108(168)142-86(24-12-2)106(166)144-90(32-22-52-138-122(133)134)110(170)148-92(102(126)162)58-72-39-47-78(160)48-40-72/h15-18,25-28,33-48,61-62,65-68,81-82,85-100,139-140,157-160H,11-14,19-24,29-32,49-60,63-64,123-124H2,1-10H3,(H2,125,161)(H2,126,162)(H,141,167)(H,142,168)(H,143,165)(H,144,166)(H,145,173)(H,146,174)(H,147,169)(H,148,170)(H,149,175)(H,150,176)(H,151,177)(H,152,178)(H,153,171)(H,154,172)(H,155,163)(H,156,164)(H4,127,128,135)(H4,129,130,136)(H4,131,132,137)(H4,133,134,138)/t67-,68-,81-,82-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
95n/an/an/an/an/an/an/an/a



University of Cincinnati Medical Center

Curated by ChEMBL


Assay Description
Compound was tested for the displacement of [125I]-PYY (SK-N-MC) from Neuropeptide Y receptor type 1 in the membranes prepared from cells


J Med Chem 39: 811-3 (1996)


Article DOI: 10.1021/jm950811r
BindingDB Entry DOI: 10.7270/Q2FB5218
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM50049746
PNG
(CHEMBL441204 | NPY-analogs)
Show SMILES CCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C122H180N34O22S2/c1-11-23-85(105(165)143-89(31-21-51-137-121(131)132)109(169)147-91(101(125)161)57-71-37-45-77(159)46-38-71)141-107(167)87(29-19-49-135-119(127)128)145-113(173)95(59-73-61-139-83-27-17-15-25-79(73)83)149-115(175)97(153-111(171)93(53-65(5)6)151-117(177)99(67(9)13-3)155-103(163)81(123)55-69-33-41-75(157)42-34-69)63-179-180-64-98(154-112(172)94(54-66(7)8)152-118(178)100(68(10)14-4)156-104(164)82(124)56-70-35-43-76(158)44-36-70)116(176)150-96(60-74-62-140-84-28-18-16-26-80(74)84)114(174)146-88(30-20-50-136-120(129)130)108(168)142-86(24-12-2)106(166)144-90(32-22-52-138-122(133)134)110(170)148-92(102(126)162)58-72-39-47-78(160)48-40-72/h15-18,25-28,33-48,61-62,65-68,81-82,85-100,139-140,157-160H,11-14,19-24,29-32,49-60,63-64,123-124H2,1-10H3,(H2,125,161)(H2,126,162)(H,141,167)(H,142,168)(H,143,165)(H,144,166)(H,145,173)(H,146,174)(H,147,169)(H,148,170)(H,149,175)(H,150,176)(H,151,177)(H,152,178)(H,153,171)(H,154,172)(H,155,163)(H,156,164)(H4,127,128,135)(H4,129,130,136)(H4,131,132,137)(H4,133,134,138)/t67-,68-,81-,82-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
988n/an/an/an/an/an/an/an/a



University of Cincinnati Medical Center

Curated by ChEMBL


Assay Description
Compound was tested for the displacement of [125I]-PYY(3-36) (SK-N-BE2) from Neuropeptide Y receptor type 2 in the membranes prepared from cells


J Med Chem 39: 811-3 (1996)


Article DOI: 10.1021/jm950811r
BindingDB Entry DOI: 10.7270/Q2FB5218
More data for this
Ligand-Target Pair