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BDBM50091684 CHEMBL412257::N-alpha-Ac-[Nle24,28,Trp30,Nva31,CH2-NH35-36]PYY(22-36)-NH2(N-alpha-Ac-ASNleAHYNleNWNvaTRQR[-CH2-NH-]Y-NH2)

SMILES: CCCC[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](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC)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)CN[C@@H](Cc1ccc(O)cc1)C(N)=O

InChI Key: InChIKey=WYPTUECNEYTOCW-BPAFYMQRSA-N

Data: 3 IC50

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   Substructure
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Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50091684   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/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))		BDBM50091684
PNG
(CHEMBL412257 | N-alpha-Ac-[Nle24,28,Trp30,Nva31,CH...)
Show SMILES CCCC[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](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC)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)CN[C@@H](Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C91H140N30O21/c1-7-10-20-61(113-87(141)71(46-122)120-76(130)48(4)108-50(6)124)78(132)111-63(23-15-36-103-90(97)98)81(135)118-69(41-55-44-101-47-107-55)85(139)116-67(39-52-27-31-57(126)32-28-52)83(137)112-62(21-11-8-2)80(134)119-70(42-73(93)128)86(140)117-68(40-53-43-105-59-22-13-12-19-58(53)59)84(138)110-60(17-9-3)82(136)121-74(49(5)123)88(142)115-64(24-16-37-104-91(99)100)79(133)114-65(33-34-72(92)127)77(131)109-54(18-14-35-102-89(95)96)45-106-66(75(94)129)38-51-25-29-56(125)30-26-51/h12-13,19,22,25-32,43-44,47-49,54,60-71,74,105-106,122-123,125-126H,7-11,14-18,20-21,23-24,33-42,45-46H2,1-6H3,(H2,92,127)(H2,93,128)(H2,94,129)(H,101,107)(H,108,124)(H,109,131)(H,110,138)(H,111,132)(H,112,137)(H,113,141)(H,114,133)(H,115,142)(H,116,139)(H,117,140)(H,118,135)(H,119,134)(H,120,130)(H,121,136)(H4,95,96,102)(H4,97,98,103)(H4,99,100,104)/t48-,49+,54-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,74-/m0/s1
PDB

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KEGG

UniProtKB/SwissProt

DrugBank
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GoogleScholar
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CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 1.75n/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
NPY2R


(RAT)		BDBM50091684
PNG
(CHEMBL412257 | N-alpha-Ac-[Nle24,28,Trp30,Nva31,CH...)
Show SMILES CCCC[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](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC)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)CN[C@@H](Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C91H140N30O21/c1-7-10-20-61(113-87(141)71(46-122)120-76(130)48(4)108-50(6)124)78(132)111-63(23-15-36-103-90(97)98)81(135)118-69(41-55-44-101-47-107-55)85(139)116-67(39-52-27-31-57(126)32-28-52)83(137)112-62(21-11-8-2)80(134)119-70(42-73(93)128)86(140)117-68(40-53-43-105-59-22-13-12-19-58(53)59)84(138)110-60(17-9-3)82(136)121-74(49(5)123)88(142)115-64(24-16-37-104-91(99)100)79(133)114-65(33-34-72(92)127)77(131)109-54(18-14-35-102-89(95)96)45-106-66(75(94)129)38-51-25-29-56(125)30-26-51/h12-13,19,22,25-32,43-44,47-49,54,60-71,74,105-106,122-123,125-126H,7-11,14-18,20-21,23-24,33-42,45-46H2,1-6H3,(H2,92,127)(H2,93,128)(H2,94,129)(H,101,107)(H,108,124)(H,109,131)(H,110,138)(H,111,132)(H,112,137)(H,113,141)(H,114,133)(H,115,142)(H,116,139)(H,117,140)(H,118,135)(H,119,134)(H,120,130)(H,121,136)(H4,95,96,102)(H4,97,98,103)(H4,99,100,104)/t48-,49+,54-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,74-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 0.310n/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))		BDBM50091684
PNG
(CHEMBL412257 | N-alpha-Ac-[Nle24,28,Trp30,Nva31,CH...)
Show SMILES CCCC[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](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC)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)CN[C@@H](Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C91H140N30O21/c1-7-10-20-61(113-87(141)71(46-122)120-76(130)48(4)108-50(6)124)78(132)111-63(23-15-36-103-90(97)98)81(135)118-69(41-55-44-101-47-107-55)85(139)116-67(39-52-27-31-57(126)32-28-52)83(137)112-62(21-11-8-2)80(134)119-70(42-73(93)128)86(140)117-68(40-53-43-105-59-22-13-12-19-58(53)59)84(138)110-60(17-9-3)82(136)121-74(49(5)123)88(142)115-64(24-16-37-104-91(99)100)79(133)114-65(33-34-72(92)127)77(131)109-54(18-14-35-102-89(95)96)45-106-66(75(94)129)38-51-25-29-56(125)30-26-51/h12-13,19,22,25-32,43-44,47-49,54,60-71,74,105-106,122-123,125-126H,7-11,14-18,20-21,23-24,33-42,45-46H2,1-6H3,(H2,92,127)(H2,93,128)(H2,94,129)(H,101,107)(H,108,124)(H,109,131)(H,110,138)(H,111,132)(H,112,137)(H,113,141)(H,114,133)(H,115,142)(H,116,139)(H,117,140)(H,118,135)(H,119,134)(H,120,130)(H,121,136)(H4,95,96,102)(H4,97,98,103)(H4,99,100,104)/t48-,49+,54-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,74-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 1.57E+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