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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 1917.2
BDBM50091657

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


(RAT)
BDBM50091657
PNG
(CHEMBL217692 | N-alpha-Ac-[CH2-NH31-32]PYY(22-36)-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)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(=O)N[C@H](CN[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)C(C)C
Show InChI InChI=1S/C86H141N29O21/c1-42(2)31-59(110-82(135)66(40-116)115-71(124)46(9)102-48(11)118)76(129)104-55(16-13-29-98-85(92)93)74(127)112-63(36-51-38-96-41-101-51)80(133)111-62(35-50-20-24-53(120)25-21-50)79(132)108-60(32-43(3)4)77(130)113-64(37-68(88)122)81(134)109-61(33-44(5)6)78(131)114-65(45(7)8)39-100-69(47(10)117)83(136)106-56(17-14-30-99-86(94)95)72(125)105-57(26-27-67(87)121)75(128)103-54(15-12-28-97-84(90)91)73(126)107-58(70(89)123)34-49-18-22-52(119)23-19-49/h18-25,38,41-47,54-66,69,100,116-117,119-120H,12-17,26-37,39-40H2,1-11H3,(H2,87,121)(H2,88,122)(H2,89,123)(H,96,101)(H,102,118)(H,103,128)(H,104,129)(H,105,125)(H,106,136)(H,107,126)(H,108,132)(H,109,134)(H,110,135)(H,111,133)(H,112,127)(H,113,130)(H,114,131)(H,115,124)(H4,90,91,97)(H4,92,93,98)(H4,94,95,99)/t46-,47+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65+,66-,69-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 11.9n/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 2


(Homo sapiens (Human))
BDBM50091657
PNG
(CHEMBL217692 | N-alpha-Ac-[CH2-NH31-32]PYY(22-36)-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)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(=O)N[C@H](CN[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)C(C)C
Show InChI InChI=1S/C86H141N29O21/c1-42(2)31-59(110-82(135)66(40-116)115-71(124)46(9)102-48(11)118)76(129)104-55(16-13-29-98-85(92)93)74(127)112-63(36-51-38-96-41-101-51)80(133)111-62(35-50-20-24-53(120)25-21-50)79(132)108-60(32-43(3)4)77(130)113-64(37-68(88)122)81(134)109-61(33-44(5)6)78(131)114-65(45(7)8)39-100-69(47(10)117)83(136)106-56(17-14-30-99-86(94)95)72(125)105-57(26-27-67(87)121)75(128)103-54(15-12-28-97-84(90)91)73(126)107-58(70(89)123)34-49-18-22-52(119)23-19-49/h18-25,38,41-47,54-66,69,100,116-117,119-120H,12-17,26-37,39-40H2,1-11H3,(H2,87,121)(H2,88,122)(H2,89,123)(H,96,101)(H,102,118)(H,103,128)(H,104,129)(H,105,125)(H,106,136)(H,107,126)(H,108,132)(H,109,134)(H,110,135)(H,111,133)(H,112,127)(H,113,130)(H,114,131)(H,115,124)(H4,90,91,97)(H4,92,93,98)(H4,94,95,99)/t46-,47+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65+,66-,69-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 105n/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 1


(Homo sapiens (Human))
BDBM50091657
PNG
(CHEMBL217692 | N-alpha-Ac-[CH2-NH31-32]PYY(22-36)-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)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(=O)N[C@H](CN[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)C(C)C
Show InChI InChI=1S/C86H141N29O21/c1-42(2)31-59(110-82(135)66(40-116)115-71(124)46(9)102-48(11)118)76(129)104-55(16-13-29-98-85(92)93)74(127)112-63(36-51-38-96-41-101-51)80(133)111-62(35-50-20-24-53(120)25-21-50)79(132)108-60(32-43(3)4)77(130)113-64(37-68(88)122)81(134)109-61(33-44(5)6)78(131)114-65(45(7)8)39-100-69(47(10)117)83(136)106-56(17-14-30-99-86(94)95)72(125)105-57(26-27-67(87)121)75(128)103-54(15-12-28-97-84(90)91)73(126)107-58(70(89)123)34-49-18-22-52(119)23-19-49/h18-25,38,41-47,54-66,69,100,116-117,119-120H,12-17,26-37,39-40H2,1-11H3,(H2,87,121)(H2,88,122)(H2,89,123)(H,96,101)(H,102,118)(H,103,128)(H,104,129)(H,105,125)(H,106,136)(H,107,126)(H,108,132)(H,109,134)(H,110,135)(H,111,133)(H,112,127)(H,113,130)(H,114,131)(H,115,124)(H4,90,91,97)(H4,92,93,98)(H4,94,95,99)/t46-,47+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65+,66-,69-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 1.60E+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