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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 1991.3
BDBM50091682

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))
BDBM50091682
PNG
(CHEMBL262221 | N-alpha-Ac-[Dip27]PYY(22-36)-NH2)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CC(C)C)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](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C92H143N29O21/c1-46(2)37-63(114-86(139)68(44-122)118-76(129)50(9)107-52(11)124)81(134)109-59(26-19-35-104-91(98)99)79(132)115-66(41-56-43-102-45-106-56)85(138)121-74(71(54-21-14-12-15-22-54)55-23-16-13-17-24-55)89(142)117-64(38-47(3)4)82(135)116-67(42-70(94)127)83(136)113-65(39-48(5)6)84(137)119-72(49(7)8)87(140)120-73(51(10)123)88(141)111-60(27-20-36-105-92(100)101)77(130)110-61(32-33-69(93)126)80(133)108-58(25-18-34-103-90(96)97)78(131)112-62(75(95)128)40-53-28-30-57(125)31-29-53/h12-17,21-24,28-31,43,45-51,58-68,71-74,122-123,125H,18-20,25-27,32-42,44H2,1-11H3,(H2,93,126)(H2,94,127)(H2,95,128)(H,102,106)(H,107,124)(H,108,133)(H,109,134)(H,110,130)(H,111,141)(H,112,131)(H,113,136)(H,114,139)(H,115,132)(H,116,135)(H,117,142)(H,118,129)(H,119,137)(H,120,140)(H,121,138)(H4,96,97,103)(H4,98,99,104)(H4,100,101,105)/t50-,51+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,72-,73-,74-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 10n/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)
BDBM50091682
PNG
(CHEMBL262221 | N-alpha-Ac-[Dip27]PYY(22-36)-NH2)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CC(C)C)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](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C92H143N29O21/c1-46(2)37-63(114-86(139)68(44-122)118-76(129)50(9)107-52(11)124)81(134)109-59(26-19-35-104-91(98)99)79(132)115-66(41-56-43-102-45-106-56)85(138)121-74(71(54-21-14-12-15-22-54)55-23-16-13-17-24-55)89(142)117-64(38-47(3)4)82(135)116-67(42-70(94)127)83(136)113-65(39-48(5)6)84(137)119-72(49(7)8)87(140)120-73(51(10)123)88(141)111-60(27-20-36-105-92(100)101)77(130)110-61(32-33-69(93)126)80(133)108-58(25-18-34-103-90(96)97)78(131)112-62(75(95)128)40-53-28-30-57(125)31-29-53/h12-17,21-24,28-31,43,45-51,58-68,71-74,122-123,125H,18-20,25-27,32-42,44H2,1-11H3,(H2,93,126)(H2,94,127)(H2,95,128)(H,102,106)(H,107,124)(H,108,133)(H,109,134)(H,110,130)(H,111,141)(H,112,131)(H,113,136)(H,114,139)(H,115,132)(H,116,135)(H,117,142)(H,118,129)(H,119,137)(H,120,140)(H,121,138)(H4,96,97,103)(H4,98,99,104)(H4,100,101,105)/t50-,51+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,72-,73-,74-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 16.5n/an/an/an/an/an/a



University of Cincinnati Medical Center

Curated by ChEMBL


Assay Description
Antisecretory potency, affinity for intestinal PYY of 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))
BDBM50091682
PNG
(CHEMBL262221 | N-alpha-Ac-[Dip27]PYY(22-36)-NH2)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CC(C)C)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](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C92H143N29O21/c1-46(2)37-63(114-86(139)68(44-122)118-76(129)50(9)107-52(11)124)81(134)109-59(26-19-35-104-91(98)99)79(132)115-66(41-56-43-102-45-106-56)85(138)121-74(71(54-21-14-12-15-22-54)55-23-16-13-17-24-55)89(142)117-64(38-47(3)4)82(135)116-67(42-70(94)127)83(136)113-65(39-48(5)6)84(137)119-72(49(7)8)87(140)120-73(51(10)123)88(141)111-60(27-20-36-105-92(100)101)77(130)110-61(32-33-69(93)126)80(133)108-58(25-18-34-103-90(96)97)78(131)112-62(75(95)128)40-53-28-30-57(125)31-29-53/h12-17,21-24,28-31,43,45-51,58-68,71-74,122-123,125H,18-20,25-27,32-42,44H2,1-11H3,(H2,93,126)(H2,94,127)(H2,95,128)(H,102,106)(H,107,124)(H,108,133)(H,109,134)(H,110,130)(H,111,141)(H,112,131)(H,113,136)(H,114,139)(H,115,132)(H,116,135)(H,117,142)(H,118,129)(H,119,137)(H,120,140)(H,121,138)(H4,96,97,103)(H4,98,99,104)(H4,100,101,105)/t50-,51+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,72-,73-,74-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 447n/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