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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 1968.2
BDBM50091686

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

Found 3 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))
BDBM50091686
PNG
(CHEMBL415644 | N-alpha-Ac-[Trp27]PYY(22-36)-NH2-CH...)
Show SMILES CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(C)=O)C(C)C)[C@@H](C)O
Show InChI InChI=1S/C89H142N30O21/c1-43(2)32-60(112-84(138)67(41-120)117-72(126)47(9)105-49(11)122)78(132)107-57(21-16-30-101-88(94)95)76(130)115-65(37-52-40-99-42-104-52)81(135)114-64(36-51-39-103-55-19-14-13-18-54(51)55)80(134)110-61(33-44(3)4)79(133)116-66(38-69(91)125)82(136)111-62(34-45(5)6)83(137)118-70(46(7)8)85(139)119-71(48(10)121)86(140)109-58(22-17-31-102-89(96)97)74(128)108-59(27-28-68(90)124)77(131)106-56(20-15-29-100-87(92)93)75(129)113-63(73(127)98-12)35-50-23-25-53(123)26-24-50/h13-14,18-19,23-26,39-40,42-48,56-67,70-71,103,120-121,123H,15-17,20-22,27-38,41H2,1-12H3,(H2,90,124)(H2,91,125)(H,98,127)(H,99,104)(H,105,122)(H,106,131)(H,107,132)(H,108,128)(H,109,140)(H,110,134)(H,111,136)(H,112,138)(H,113,129)(H,114,135)(H,115,130)(H,116,133)(H,117,126)(H,118,137)(H,119,139)(H4,92,93,100)(H4,94,95,101)(H4,96,97,102)/t47-,48+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,70-,71-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a>100n/an/an/an/an/an/a



University of Cincinnati Medical Center

Curated by ChEMBL


Assay Description
Affinity against Neuropeptide Y receptor Y2 in SK-N-BE2 cell line


J Med Chem 43: 3420-7 (2000)


BindingDB Entry DOI: 10.7270/Q2QR4WCX
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(RAT)
BDBM50091686
PNG
(CHEMBL415644 | N-alpha-Ac-[Trp27]PYY(22-36)-NH2-CH...)
Show SMILES CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(C)=O)C(C)C)[C@@H](C)O
Show InChI InChI=1S/C89H142N30O21/c1-43(2)32-60(112-84(138)67(41-120)117-72(126)47(9)105-49(11)122)78(132)107-57(21-16-30-101-88(94)95)76(130)115-65(37-52-40-99-42-104-52)81(135)114-64(36-51-39-103-55-19-14-13-18-54(51)55)80(134)110-61(33-44(3)4)79(133)116-66(38-69(91)125)82(136)111-62(34-45(5)6)83(137)118-70(46(7)8)85(139)119-71(48(10)121)86(140)109-58(22-17-31-102-89(96)97)74(128)108-59(27-28-68(90)124)77(131)106-56(20-15-29-100-87(92)93)75(129)113-63(73(127)98-12)35-50-23-25-53(123)26-24-50/h13-14,18-19,23-26,39-40,42-48,56-67,70-71,103,120-121,123H,15-17,20-22,27-38,41H2,1-12H3,(H2,90,124)(H2,91,125)(H,98,127)(H,99,104)(H,105,122)(H,106,131)(H,107,132)(H,108,128)(H,109,140)(H,110,134)(H,111,136)(H,112,138)(H,113,129)(H,114,135)(H,115,130)(H,116,133)(H,117,126)(H,118,137)(H,119,139)(H4,92,93,100)(H4,94,95,101)(H4,96,97,102)/t47-,48+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,70-,71-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a>100n/an/an/an/an/an/a



University of Cincinnati Medical Center

Curated by ChEMBL


Assay Description
Tested for the affinity for intestinal PYY from rat jejunum by using short circuit current (SCC) method.


J Med Chem 43: 3420-7 (2000)


BindingDB Entry DOI: 10.7270/Q2QR4WCX
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 1


(Homo sapiens (Human))
BDBM50091686
PNG
(CHEMBL415644 | N-alpha-Ac-[Trp27]PYY(22-36)-NH2-CH...)
Show SMILES CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(C)=O)C(C)C)[C@@H](C)O
Show InChI InChI=1S/C89H142N30O21/c1-43(2)32-60(112-84(138)67(41-120)117-72(126)47(9)105-49(11)122)78(132)107-57(21-16-30-101-88(94)95)76(130)115-65(37-52-40-99-42-104-52)81(135)114-64(36-51-39-103-55-19-14-13-18-54(51)55)80(134)110-61(33-44(3)4)79(133)116-66(38-69(91)125)82(136)111-62(34-45(5)6)83(137)118-70(46(7)8)85(139)119-71(48(10)121)86(140)109-58(22-17-31-102-89(96)97)74(128)108-59(27-28-68(90)124)77(131)106-56(20-15-29-100-87(92)93)75(129)113-63(73(127)98-12)35-50-23-25-53(123)26-24-50/h13-14,18-19,23-26,39-40,42-48,56-67,70-71,103,120-121,123H,15-17,20-22,27-38,41H2,1-12H3,(H2,90,124)(H2,91,125)(H,98,127)(H,99,104)(H,105,122)(H,106,131)(H,107,132)(H,108,128)(H,109,140)(H,110,134)(H,111,136)(H,112,138)(H,113,129)(H,114,135)(H,115,130)(H,116,133)(H,117,126)(H,118,137)(H,119,139)(H4,92,93,100)(H4,94,95,101)(H4,96,97,102)/t47-,48+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,70-,71-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

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



University of Cincinnati Medical Center

Curated by ChEMBL


Assay Description
Affinity against Neuropeptide Y receptor Y1 in SK-N-MC cell line


J Med Chem 43: 3420-7 (2000)


BindingDB Entry DOI: 10.7270/Q2QR4WCX
More data for this
Ligand-Target Pair