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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
BDBM50091677

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))
BDBM50091677
PNG
(CHEMBL405527 | N-alpha-Ac-[Phe22,27]PYY(22-36)-NH2...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)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/c1-47(2)36-63(115-87(140)70(45-122)119-82(135)66(107-52(10)124)40-53-20-13-11-14-21-53)80(133)109-59(25-18-34-104-91(98)99)78(131)117-68(42-56-44-102-46-106-56)84(137)116-67(41-54-22-15-12-16-23-54)83(136)113-64(37-48(3)4)81(134)118-69(43-72(94)127)85(138)114-65(38-49(5)6)86(139)120-73(50(7)8)88(141)121-74(51(9)123)89(142)111-60(26-19-35-105-92(100)101)76(129)110-61(31-32-71(93)126)79(132)108-58(24-17-33-103-90(96)97)77(130)112-62(75(95)128)39-55-27-29-57(125)30-28-55/h11-16,20-23,27-30,44,46-51,58-70,73-74,122-123,125H,17-19,24-26,31-43,45H2,1-10H3,(H2,93,126)(H2,94,127)(H2,95,128)(H,102,106)(H,107,124)(H,108,132)(H,109,133)(H,110,129)(H,111,142)(H,112,130)(H,113,136)(H,114,138)(H,115,140)(H,116,137)(H,117,131)(H,118,134)(H,119,135)(H,120,139)(H,121,141)(H4,96,97,103)(H4,98,99,104)(H4,100,101,105)/t51-,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,73+,74+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 5.61n/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)
BDBM50091677
PNG
(CHEMBL405527 | N-alpha-Ac-[Phe22,27]PYY(22-36)-NH2...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)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/c1-47(2)36-63(115-87(140)70(45-122)119-82(135)66(107-52(10)124)40-53-20-13-11-14-21-53)80(133)109-59(25-18-34-104-91(98)99)78(131)117-68(42-56-44-102-46-106-56)84(137)116-67(41-54-22-15-12-16-23-54)83(136)113-64(37-48(3)4)81(134)118-69(43-72(94)127)85(138)114-65(38-49(5)6)86(139)120-73(50(7)8)88(141)121-74(51(9)123)89(142)111-60(26-19-35-105-92(100)101)76(129)110-61(31-32-71(93)126)79(132)108-58(24-17-33-103-90(96)97)77(130)112-62(75(95)128)39-55-27-29-57(125)30-28-55/h11-16,20-23,27-30,44,46-51,58-70,73-74,122-123,125H,17-19,24-26,31-43,45H2,1-10H3,(H2,93,126)(H2,94,127)(H2,95,128)(H,102,106)(H,107,124)(H,108,132)(H,109,133)(H,110,129)(H,111,142)(H,112,130)(H,113,136)(H,114,138)(H,115,140)(H,116,137)(H,117,131)(H,118,134)(H,119,135)(H,120,139)(H,121,141)(H4,96,97,103)(H4,98,99,104)(H4,100,101,105)/t51-,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,73+,74+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 11.2n/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))
BDBM50091677
PNG
(CHEMBL405527 | N-alpha-Ac-[Phe22,27]PYY(22-36)-NH2...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)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/c1-47(2)36-63(115-87(140)70(45-122)119-82(135)66(107-52(10)124)40-53-20-13-11-14-21-53)80(133)109-59(25-18-34-104-91(98)99)78(131)117-68(42-56-44-102-46-106-56)84(137)116-67(41-54-22-15-12-16-23-54)83(136)113-64(37-48(3)4)81(134)118-69(43-72(94)127)85(138)114-65(38-49(5)6)86(139)120-73(50(7)8)88(141)121-74(51(9)123)89(142)111-60(26-19-35-105-92(100)101)76(129)110-61(31-32-71(93)126)79(132)108-58(24-17-33-103-90(96)97)77(130)112-62(75(95)128)39-55-27-29-57(125)30-28-55/h11-16,20-23,27-30,44,46-51,58-70,73-74,122-123,125H,17-19,24-26,31-43,45H2,1-10H3,(H2,93,126)(H2,94,127)(H2,95,128)(H,102,106)(H,107,124)(H,108,132)(H,109,133)(H,110,129)(H,111,142)(H,112,130)(H,113,136)(H,114,138)(H,115,140)(H,116,137)(H,117,131)(H,118,134)(H,119,135)(H,120,139)(H,121,141)(H4,96,97,103)(H4,98,99,104)(H4,100,101,105)/t51-,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,73+,74+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 275n/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