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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 2003.3
BDBM50091673

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


(RAT)
BDBM50091673
PNG
(CHEMBL438935 | N-alpha-Ac-[Trp29]PYY(22-36)-NH2(N-...)
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](Cc1c[nH]c2ccccc12)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/C93H143N29O21/c1-46(2)35-66(116-88(141)72(44-123)120-77(130)50(9)108-52(11)125)82(135)110-62(20-15-33-104-92(98)99)80(133)119-71(41-56-43-102-45-107-56)86(139)117-69(39-54-24-28-58(127)29-25-54)84(137)114-67(36-47(3)4)83(136)118-70(40-55-42-106-60-18-13-12-17-59(55)60)85(138)115-68(37-48(5)6)87(140)121-74(49(7)8)89(142)122-75(51(10)124)90(143)112-63(21-16-34-105-93(100)101)78(131)111-64(30-31-73(94)128)81(134)109-61(19-14-32-103-91(96)97)79(132)113-65(76(95)129)38-53-22-26-57(126)27-23-53/h12-13,17-18,22-29,42-43,45-51,61-72,74-75,106,123-124,126-127H,14-16,19-21,30-41,44H2,1-11H3,(H2,94,128)(H2,95,129)(H,102,107)(H,108,125)(H,109,134)(H,110,135)(H,111,131)(H,112,143)(H,113,132)(H,114,137)(H,115,138)(H,116,141)(H,117,139)(H,118,136)(H,119,133)(H,120,130)(H,121,140)(H,122,142)(H4,96,97,103)(H4,98,99,104)(H4,100,101,105)/t50-,51+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,74-,75-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 100n/an/an/an/an/an/a



University of Cincinnati Medical Center

Curated by ChEMBL


Assay Description
Tested for the affinity for intestinal PYY from 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))
BDBM50091673
PNG
(CHEMBL438935 | N-alpha-Ac-[Trp29]PYY(22-36)-NH2(N-...)
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](Cc1c[nH]c2ccccc12)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/C93H143N29O21/c1-46(2)35-66(116-88(141)72(44-123)120-77(130)50(9)108-52(11)125)82(135)110-62(20-15-33-104-92(98)99)80(133)119-71(41-56-43-102-45-107-56)86(139)117-69(39-54-24-28-58(127)29-25-54)84(137)114-67(36-47(3)4)83(136)118-70(40-55-42-106-60-18-13-12-17-59(55)60)85(138)115-68(37-48(5)6)87(140)121-74(49(7)8)89(142)122-75(51(10)124)90(143)112-63(21-16-34-105-93(100)101)78(131)111-64(30-31-73(94)128)81(134)109-61(19-14-32-103-91(96)97)79(132)113-65(76(95)129)38-53-22-26-57(126)27-23-53/h12-13,17-18,22-29,42-43,45-51,61-72,74-75,106,123-124,126-127H,14-16,19-21,30-41,44H2,1-11H3,(H2,94,128)(H2,95,129)(H,102,107)(H,108,125)(H,109,134)(H,110,135)(H,111,131)(H,112,143)(H,113,132)(H,114,137)(H,115,138)(H,116,141)(H,117,139)(H,118,136)(H,119,133)(H,120,130)(H,121,140)(H,122,142)(H4,96,97,103)(H4,98,99,104)(H4,100,101,105)/t50-,51+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,74-,75-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 158n/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))
BDBM50091673
PNG
(CHEMBL438935 | N-alpha-Ac-[Trp29]PYY(22-36)-NH2(N-...)
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](Cc1c[nH]c2ccccc12)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/C93H143N29O21/c1-46(2)35-66(116-88(141)72(44-123)120-77(130)50(9)108-52(11)125)82(135)110-62(20-15-33-104-92(98)99)80(133)119-71(41-56-43-102-45-107-56)86(139)117-69(39-54-24-28-58(127)29-25-54)84(137)114-67(36-47(3)4)83(136)118-70(40-55-42-106-60-18-13-12-17-59(55)60)85(138)115-68(37-48(5)6)87(140)121-74(49(7)8)89(142)122-75(51(10)124)90(143)112-63(21-16-34-105-93(100)101)78(131)111-64(30-31-73(94)128)81(134)109-61(19-14-32-103-91(96)97)79(132)113-65(76(95)129)38-53-22-26-57(126)27-23-53/h12-13,17-18,22-29,42-43,45-51,61-72,74-75,106,123-124,126-127H,14-16,19-21,30-41,44H2,1-11H3,(H2,94,128)(H2,95,129)(H,102,107)(H,108,125)(H,109,134)(H,110,135)(H,111,131)(H,112,143)(H,113,132)(H,114,137)(H,115,138)(H,116,141)(H,117,139)(H,118,136)(H,119,133)(H,120,130)(H,121,140)(H,122,142)(H4,96,97,103)(H4,98,99,104)(H4,100,101,105)/t50-,51+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,74-,75-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 762n/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