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BDBM50091672 CHEMBL412704::N-alpha-Ac-[CH2-NH35-36]PYY(22-36)-NH2(N-alpha-Ac-ASLAHYLNLVTRQR-CH2-NH-Y-NH2)

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)N[C@@H](Cc1ccc(O)cc1)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)CN[C@@H](Cc1ccc(O)cc1)C(N)=O

InChI Key: InChIKey=CHCSULASBLFVIO-JEDCGELUSA-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 = 50091672   
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)		BDBM50091672
PNG
(CHEMBL412704 | N-alpha-Ac-[CH2-NH35-36]PYY(22-36)-...)
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)N[C@@H](Cc1ccc(O)cc1)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)CN[C@@H](Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C86H141N29O21/c1-42(2)31-59(109-81(134)65(40-116)113-71(124)46(9)102-48(11)118)75(128)104-55(16-13-29-98-85(92)93)74(127)111-63(36-52-38-96-41-101-52)78(131)110-62(35-50-20-24-54(120)25-21-50)77(130)107-60(32-43(3)4)76(129)112-64(37-67(88)122)79(132)108-61(33-44(5)6)80(133)114-68(45(7)8)82(135)115-69(47(10)117)83(136)106-56(17-14-30-99-86(94)95)73(126)105-57(26-27-66(87)121)72(125)103-51(15-12-28-97-84(90)91)39-100-58(70(89)123)34-49-18-22-53(119)23-19-49/h18-25,38,41-47,51,55-65,68-69,100,116-117,119-120H,12-17,26-37,39-40H2,1-11H3,(H2,87,121)(H2,88,122)(H2,89,123)(H,96,101)(H,102,118)(H,103,125)(H,104,128)(H,105,126)(H,106,136)(H,107,130)(H,108,132)(H,109,134)(H,110,131)(H,111,127)(H,112,129)(H,113,124)(H,114,133)(H,115,135)(H4,90,91,97)(H4,92,93,98)(H4,94,95,99)/t46-,47+,51-,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 0.0500n/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))		BDBM50091672
PNG
(CHEMBL412704 | N-alpha-Ac-[CH2-NH35-36]PYY(22-36)-...)
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)N[C@@H](Cc1ccc(O)cc1)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)CN[C@@H](Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C86H141N29O21/c1-42(2)31-59(109-81(134)65(40-116)113-71(124)46(9)102-48(11)118)75(128)104-55(16-13-29-98-85(92)93)74(127)111-63(36-52-38-96-41-101-52)78(131)110-62(35-50-20-24-54(120)25-21-50)77(130)107-60(32-43(3)4)76(129)112-64(37-67(88)122)79(132)108-61(33-44(5)6)80(133)114-68(45(7)8)82(135)115-69(47(10)117)83(136)106-56(17-14-30-99-86(94)95)73(126)105-57(26-27-66(87)121)72(125)103-51(15-12-28-97-84(90)91)39-100-58(70(89)123)34-49-18-22-53(119)23-19-49/h18-25,38,41-47,51,55-65,68-69,100,116-117,119-120H,12-17,26-37,39-40H2,1-11H3,(H2,87,121)(H2,88,122)(H2,89,123)(H,96,101)(H,102,118)(H,103,125)(H,104,128)(H,105,126)(H,106,136)(H,107,130)(H,108,132)(H,109,134)(H,110,131)(H,111,127)(H,112,129)(H,113,124)(H,114,133)(H,115,135)(H4,90,91,97)(H4,92,93,98)(H4,94,95,99)/t46-,47+,51-,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 1.32n/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))		BDBM50091672
PNG
(CHEMBL412704 | N-alpha-Ac-[CH2-NH35-36]PYY(22-36)-...)
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)N[C@@H](Cc1ccc(O)cc1)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)CN[C@@H](Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C86H141N29O21/c1-42(2)31-59(109-81(134)65(40-116)113-71(124)46(9)102-48(11)118)75(128)104-55(16-13-29-98-85(92)93)74(127)111-63(36-52-38-96-41-101-52)78(131)110-62(35-50-20-24-54(120)25-21-50)77(130)107-60(32-43(3)4)76(129)112-64(37-67(88)122)79(132)108-61(33-44(5)6)80(133)114-68(45(7)8)82(135)115-69(47(10)117)83(136)106-56(17-14-30-99-86(94)95)73(126)105-57(26-27-66(87)121)72(125)103-51(15-12-28-97-84(90)91)39-100-58(70(89)123)34-49-18-22-53(119)23-19-49/h18-25,38,41-47,51,55-65,68-69,100,116-117,119-120H,12-17,26-37,39-40H2,1-11H3,(H2,87,121)(H2,88,122)(H2,89,123)(H,96,101)(H,102,118)(H,103,125)(H,104,128)(H,105,126)(H,106,136)(H,107,130)(H,108,132)(H,109,134)(H,110,131)(H,111,127)(H,112,129)(H,113,124)(H,114,133)(H,115,135)(H4,90,91,97)(H4,92,93,98)(H4,94,95,99)/t46-,47+,51-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,68-,69-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a>1.00E+4n/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