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BDBM50091651 CHEMBL411200::N-alpha-Ac-[Nle24,28,Trp30,Nva31]PYY(22-36)-NH2(N-alpha-Ac-ASNleAHYNleNWNvaTRQRY-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)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O

InChI Key: InChIKey=HSIJKUAIIWWPSW-RDYJSRSKSA-N

Data: 3 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50091651   
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
NPY2R


(RAT)		BDBM50091651
PNG
(CHEMBL411200 | N-alpha-Ac-[Nle24,28,Trp30,Nva31]PY...)
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)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C91H138N30O22/c1-7-10-19-59(112-87(142)70(45-122)120-75(130)47(4)107-49(6)124)76(131)109-62(23-15-36-103-90(97)98)80(135)118-68(41-53-44-101-46-106-53)85(140)116-66(39-51-27-31-55(126)32-28-51)83(138)111-60(20-11-8-2)79(134)119-69(42-72(93)128)86(141)117-67(40-52-43-105-57-21-13-12-18-56(52)57)84(139)108-58(17-9-3)82(137)121-73(48(5)123)88(143)114-63(24-16-37-104-91(99)100)77(132)113-64(33-34-71(92)127)81(136)110-61(22-14-35-102-89(95)96)78(133)115-65(74(94)129)38-50-25-29-54(125)30-26-50/h12-13,18,21,25-32,43-44,46-48,58-70,73,105,122-123,125-126H,7-11,14-17,19-20,22-24,33-42,45H2,1-6H3,(H2,92,127)(H2,93,128)(H2,94,129)(H,101,106)(H,107,124)(H,108,139)(H,109,131)(H,110,136)(H,111,138)(H,112,142)(H,113,132)(H,114,143)(H,115,133)(H,116,140)(H,117,141)(H,118,135)(H,119,134)(H,120,130)(H,121,137)(H4,95,96,102)(H4,97,98,103)(H4,99,100,104)/t47-,48+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,73-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 0.560n/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))		BDBM50091651
PNG
(CHEMBL411200 | N-alpha-Ac-[Nle24,28,Trp30,Nva31]PY...)
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)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C91H138N30O22/c1-7-10-19-59(112-87(142)70(45-122)120-75(130)47(4)107-49(6)124)76(131)109-62(23-15-36-103-90(97)98)80(135)118-68(41-53-44-101-46-106-53)85(140)116-66(39-51-27-31-55(126)32-28-51)83(138)111-60(20-11-8-2)79(134)119-69(42-72(93)128)86(141)117-67(40-52-43-105-57-21-13-12-18-56(52)57)84(139)108-58(17-9-3)82(137)121-73(48(5)123)88(143)114-63(24-16-37-104-91(99)100)77(132)113-64(33-34-71(92)127)81(136)110-61(22-14-35-102-89(95)96)78(133)115-65(74(94)129)38-50-25-29-54(125)30-26-50/h12-13,18,21,25-32,43-44,46-48,58-70,73,105,122-123,125-126H,7-11,14-17,19-20,22-24,33-42,45H2,1-6H3,(H2,92,127)(H2,93,128)(H2,94,129)(H,101,106)(H,107,124)(H,108,139)(H,109,131)(H,110,136)(H,111,138)(H,112,142)(H,113,132)(H,114,143)(H,115,133)(H,116,140)(H,117,141)(H,118,135)(H,119,134)(H,120,130)(H,121,137)(H4,95,96,102)(H4,97,98,103)(H4,99,100,104)/t47-,48+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,73-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 183n/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
Neuropeptide Y receptor type 2


(Homo sapiens (Human))		BDBM50091651
PNG
(CHEMBL411200 | N-alpha-Ac-[Nle24,28,Trp30,Nva31]PY...)
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)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C91H138N30O22/c1-7-10-19-59(112-87(142)70(45-122)120-75(130)47(4)107-49(6)124)76(131)109-62(23-15-36-103-90(97)98)80(135)118-68(41-53-44-101-46-106-53)85(140)116-66(39-51-27-31-55(126)32-28-51)83(138)111-60(20-11-8-2)79(134)119-69(42-72(93)128)86(141)117-67(40-52-43-105-57-21-13-12-18-56(52)57)84(139)108-58(17-9-3)82(137)121-73(48(5)123)88(143)114-63(24-16-37-104-91(99)100)77(132)113-64(33-34-71(92)127)81(136)110-61(22-14-35-102-89(95)96)78(133)115-65(74(94)129)38-50-25-29-54(125)30-26-50/h12-13,18,21,25-32,43-44,46-48,58-70,73,105,122-123,125-126H,7-11,14-17,19-20,22-24,33-42,45H2,1-6H3,(H2,92,127)(H2,93,128)(H2,94,129)(H,101,106)(H,107,124)(H,108,139)(H,109,131)(H,110,136)(H,111,138)(H,112,142)(H,113,132)(H,114,143)(H,115,133)(H,116,140)(H,117,141)(H,118,135)(H,119,134)(H,120,130)(H,121,137)(H4,95,96,102)(H4,97,98,103)(H4,99,100,104)/t47-,48+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,73-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 3.73n/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