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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 1912.2
BDBM50451001

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 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


(Homo sapiens (Human))
BDBM50451001
PNG
(CHEMBL4211438)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(=O)c1ccccc1)C(=O)NC(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](CC1CCCCC1)C(N)=O |r|
Show InChI InChI=1S/C89H146N28O19/c1-49(2)40-61(81(132)116-89(4,5)85(136)115-70(50(3)119)83(134)107-58(32-20-38-102-88(97)98)73(124)105-59(34-35-68(90)120)76(127)104-56(30-18-36-100-86(93)94)74(125)108-60(71(92)122)41-51-22-10-6-11-23-51)109-80(131)65(45-69(91)121)113-78(129)63(43-53-26-14-8-15-27-53)110-77(128)62(42-52-24-12-7-13-25-52)111-79(130)64(44-55-46-99-48-103-55)112-75(126)57(31-19-37-101-87(95)96)106-82(133)67-33-21-39-117(67)84(135)66(47-118)114-72(123)54-28-16-9-17-29-54/h9,16-17,28-29,46,48-53,56-67,70,118-119H,6-8,10-15,18-27,30-45,47H2,1-5H3,(H2,90,120)(H2,91,121)(H2,92,122)(H,99,103)(H,104,127)(H,105,124)(H,106,133)(H,107,134)(H,108,125)(H,109,131)(H,110,128)(H,111,130)(H,112,126)(H,113,129)(H,114,123)(H,115,136)(H,116,132)(H4,93,94,100)(H4,95,96,101)(H4,97,98,102)/t50-,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67-,70+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.5n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Displacement of [125I]-PYY from human neuropeptide Y2 receptor expressed in CHO cell membranes incubated for 60 mins by TopCount based method


Bioorg Med Chem 25: 5718-5725 (2017)


Article DOI: 10.1016/j.bmc.2017.08.044
BindingDB Entry DOI: 10.7270/Q23X8969
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))
BDBM50451001
PNG
(CHEMBL4211438)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(=O)c1ccccc1)C(=O)NC(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](CC1CCCCC1)C(N)=O |r|
Show InChI InChI=1S/C89H146N28O19/c1-49(2)40-61(81(132)116-89(4,5)85(136)115-70(50(3)119)83(134)107-58(32-20-38-102-88(97)98)73(124)105-59(34-35-68(90)120)76(127)104-56(30-18-36-100-86(93)94)74(125)108-60(71(92)122)41-51-22-10-6-11-23-51)109-80(131)65(45-69(91)121)113-78(129)63(43-53-26-14-8-15-27-53)110-77(128)62(42-52-24-12-7-13-25-52)111-79(130)64(44-55-46-99-48-103-55)112-75(126)57(31-19-37-101-87(95)96)106-82(133)67-33-21-39-117(67)84(135)66(47-118)114-72(123)54-28-16-9-17-29-54/h9,16-17,28-29,46,48-53,56-67,70,118-119H,6-8,10-15,18-27,30-45,47H2,1-5H3,(H2,90,120)(H2,91,121)(H2,92,122)(H,99,103)(H,104,127)(H,105,124)(H,106,133)(H,107,134)(H,108,125)(H,109,131)(H,110,128)(H,111,130)(H,112,126)(H,113,129)(H,114,123)(H,115,136)(H,116,132)(H4,93,94,100)(H4,95,96,101)(H4,97,98,102)/t50-,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67-,70+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 0.800n/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at human neuropeptide Y2 receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 12...


Bioorg Med Chem 25: 5718-5725 (2017)


Article DOI: 10.1016/j.bmc.2017.08.044
BindingDB Entry DOI: 10.7270/Q23X8969
More data for this
Ligand-Target Pair