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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 1927.2
BDBM50091687

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 2


(RAT)
BDBM50091687
PNG
(CHEMBL263350 | N-alpha-Ac-[Tic27]PYY(22-36)-NH2(N-...)
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)N1Cc2ccccc2CC1C(=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/C87H139N29O21/c1-42(2)31-59(109-80(133)64(40-117)113-71(124)46(9)102-48(11)119)76(129)104-55(20-15-29-99-86(93)94)74(127)112-63(36-52-38-97-41-101-52)84(137)116-39-51-18-13-12-17-50(51)35-65(116)81(134)111-60(32-43(3)4)77(130)110-62(37-67(89)122)78(131)108-61(33-44(5)6)79(132)114-68(45(7)8)82(135)115-69(47(10)118)83(136)106-56(21-16-30-100-87(95)96)72(125)105-57(26-27-66(88)121)75(128)103-54(19-14-28-98-85(91)92)73(126)107-58(70(90)123)34-49-22-24-53(120)25-23-49/h12-13,17-18,22-25,38,41-47,54-65,68-69,117-118,120H,14-16,19-21,26-37,39-40H2,1-11H3,(H2,88,121)(H2,89,122)(H2,90,123)(H,97,101)(H,102,119)(H,103,128)(H,104,129)(H,105,125)(H,106,136)(H,107,126)(H,108,131)(H,109,133)(H,110,130)(H,111,134)(H,112,127)(H,113,124)(H,114,132)(H,115,135)(H4,91,92,98)(H4,93,94,99)(H4,95,96,100)/t46-,47+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65?,68-,69-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 3.40n/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))
BDBM50091687
PNG
(CHEMBL263350 | N-alpha-Ac-[Tic27]PYY(22-36)-NH2(N-...)
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)N1Cc2ccccc2CC1C(=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/C87H139N29O21/c1-42(2)31-59(109-80(133)64(40-117)113-71(124)46(9)102-48(11)119)76(129)104-55(20-15-29-99-86(93)94)74(127)112-63(36-52-38-97-41-101-52)84(137)116-39-51-18-13-12-17-50(51)35-65(116)81(134)111-60(32-43(3)4)77(130)110-62(37-67(89)122)78(131)108-61(33-44(5)6)79(132)114-68(45(7)8)82(135)115-69(47(10)118)83(136)106-56(21-16-30-100-87(95)96)72(125)105-57(26-27-66(88)121)75(128)103-54(19-14-28-98-85(91)92)73(126)107-58(70(90)123)34-49-22-24-53(120)25-23-49/h12-13,17-18,22-25,38,41-47,54-65,68-69,117-118,120H,14-16,19-21,26-37,39-40H2,1-11H3,(H2,88,121)(H2,89,122)(H2,90,123)(H,97,101)(H,102,119)(H,103,128)(H,104,129)(H,105,125)(H,106,136)(H,107,126)(H,108,131)(H,109,133)(H,110,130)(H,111,134)(H,112,127)(H,113,124)(H,114,132)(H,115,135)(H4,91,92,98)(H4,93,94,99)(H4,95,96,100)/t46-,47+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65?,68-,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 186n/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