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BDBM50091685 CHEMBL411637::N-alpha-Ac-[Trp28,30]PYY(22-36)-NH2(N-alpha-Ac-ASLAHYWNWVTRQRY-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](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)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

InChI Key: InChIKey=LWJYJKSLQABRDO-MFSQMSBFSA-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 = 50091685   
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 1


(Homo sapiens (Human))
BDBM50091685
PNG
(CHEMBL411637 | N-alpha-Ac-[Trp28,30]PYY(22-36)-NH2...)
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](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)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/C96H137N31O22/c1-47(2)35-68(119-91(147)74(45-128)125-80(136)49(5)113-51(7)130)85(141)115-64(20-13-33-108-95(102)103)83(139)123-72(40-56-44-106-46-112-56)88(144)120-69(37-53-24-28-58(132)29-25-53)86(142)121-70(38-54-42-110-61-17-10-8-15-59(54)61)87(143)124-73(41-76(98)134)89(145)122-71(39-55-43-111-62-18-11-9-16-60(55)62)90(146)126-77(48(3)4)92(148)127-78(50(6)129)93(149)117-65(21-14-34-109-96(104)105)81(137)116-66(30-31-75(97)133)84(140)114-63(19-12-32-107-94(100)101)82(138)118-67(79(99)135)36-52-22-26-57(131)27-23-52/h8-11,15-18,22-29,42-44,46-50,63-74,77-78,110-111,128-129,131-132H,12-14,19-21,30-41,45H2,1-7H3,(H2,97,133)(H2,98,134)(H2,99,135)(H,106,112)(H,113,130)(H,114,140)(H,115,141)(H,116,137)(H,117,149)(H,118,138)(H,119,147)(H,120,144)(H,121,142)(H,122,145)(H,123,139)(H,124,143)(H,125,136)(H,126,146)(H,127,148)(H4,100,101,107)(H4,102,103,108)(H4,104,105,109)/t49-,50+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,77-,78-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 233n/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
NPY2R


(RAT)
BDBM50091685
PNG
(CHEMBL411637 | N-alpha-Ac-[Trp28,30]PYY(22-36)-NH2...)
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](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)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/C96H137N31O22/c1-47(2)35-68(119-91(147)74(45-128)125-80(136)49(5)113-51(7)130)85(141)115-64(20-13-33-108-95(102)103)83(139)123-72(40-56-44-106-46-112-56)88(144)120-69(37-53-24-28-58(132)29-25-53)86(142)121-70(38-54-42-110-61-17-10-8-15-59(54)61)87(143)124-73(41-76(98)134)89(145)122-71(39-55-43-111-62-18-11-9-16-60(55)62)90(146)126-77(48(3)4)92(148)127-78(50(6)129)93(149)117-65(21-14-34-109-96(104)105)81(137)116-66(30-31-75(97)133)84(140)114-63(19-12-32-107-94(100)101)82(138)118-67(79(99)135)36-52-22-26-57(131)27-23-52/h8-11,15-18,22-29,42-44,46-50,63-74,77-78,110-111,128-129,131-132H,12-14,19-21,30-41,45H2,1-7H3,(H2,97,133)(H2,98,134)(H2,99,135)(H,106,112)(H,113,130)(H,114,140)(H,115,141)(H,116,137)(H,117,149)(H,118,138)(H,119,147)(H,120,144)(H,121,142)(H,122,145)(H,123,139)(H,124,143)(H,125,136)(H,126,146)(H,127,148)(H4,100,101,107)(H4,102,103,108)(H4,104,105,109)/t49-,50+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,77-,78-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 1.07n/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))
BDBM50091685
PNG
(CHEMBL411637 | N-alpha-Ac-[Trp28,30]PYY(22-36)-NH2...)
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](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)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/C96H137N31O22/c1-47(2)35-68(119-91(147)74(45-128)125-80(136)49(5)113-51(7)130)85(141)115-64(20-13-33-108-95(102)103)83(139)123-72(40-56-44-106-46-112-56)88(144)120-69(37-53-24-28-58(132)29-25-53)86(142)121-70(38-54-42-110-61-17-10-8-15-59(54)61)87(143)124-73(41-76(98)134)89(145)122-71(39-55-43-111-62-18-11-9-16-60(55)62)90(146)126-77(48(3)4)92(148)127-78(50(6)129)93(149)117-65(21-14-34-109-96(104)105)81(137)116-66(30-31-75(97)133)84(140)114-63(19-12-32-107-94(100)101)82(138)118-67(79(99)135)36-52-22-26-57(131)27-23-52/h8-11,15-18,22-29,42-44,46-50,63-74,77-78,110-111,128-129,131-132H,12-14,19-21,30-41,45H2,1-7H3,(H2,97,133)(H2,98,134)(H2,99,135)(H,106,112)(H,113,130)(H,114,140)(H,115,141)(H,116,137)(H,117,149)(H,118,138)(H,119,147)(H,120,144)(H,121,142)(H,122,145)(H,123,139)(H,124,143)(H,125,136)(H,126,146)(H,127,148)(H4,100,101,107)(H4,102,103,108)(H4,104,105,109)/t49-,50+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,77-,78-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 3.17n/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