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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Neuropeptide Y receptor type 2' and Ligand = 'BDBM50445618'   
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))
BDBM50445618
PNG
(CHEMBL3104111)
Show SMILES CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)NCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r,wU:68.69,84.84,106.108,122.124,131.134,138.140,139.143,156.158,176.178,22.22,26.31,35.40,44.53,wD:73.73,94.95,107.110,114.116,130.132,145.147,165.167,(41.62,-23.36,;40.29,-22.59,;38.95,-23.36,;37.62,-22.59,;36.28,-23.36,;34.95,-22.59,;33.62,-23.36,;32.28,-22.59,;30.95,-23.36,;29.62,-22.59,;28.28,-23.36,;26.95,-22.59,;25.62,-23.36,;24.28,-22.59,;22.95,-23.36,;21.61,-22.59,;21.61,-21.05,;20.28,-23.36,;20.28,-24.9,;18.95,-25.67,;18.95,-27.21,;17.61,-27.98,;17.61,-29.52,;16.28,-30.29,;14.95,-29.52,;14.95,-27.98,;13.61,-30.29,;12.28,-29.52,;10.94,-30.29,;9.61,-29.52,;8.28,-30.29,;6.94,-29.52,;13.61,-31.83,;14.95,-32.6,;16.28,-31.83,;14.95,-34.14,;13.61,-34.91,;13.61,-36.45,;12.28,-37.22,;12.28,-38.76,;10.94,-39.53,;16.28,-34.91,;17.61,-34.14,;17.61,-32.6,;18.95,-34.91,;18.95,-36.45,;17.61,-37.22,;16.29,-36.45,;14.95,-37.22,;14.95,-38.76,;13.62,-39.53,;16.3,-39.53,;17.62,-38.76,;20.28,-34.14,;21.61,-34.91,;22.95,-34.14,;21.61,-36.45,;18.95,-30.29,;18.95,-31.83,;20.28,-29.52,;21.61,-30.29,;22.95,-29.52,;24.28,-30.29,;25.62,-29.52,;26.95,-30.29,;28.28,-29.52,;28.28,-27.98,;29.62,-30.29,;30.95,-29.52,;30.95,-27.98,;32.28,-30.29,;32.28,-31.83,;33.62,-29.52,;34.95,-30.29,;34.95,-31.83,;36.28,-32.6,;36.28,-34.14,;37.62,-34.91,;37.62,-36.45,;36.28,-37.22,;38.95,-37.22,;36.28,-29.52,;36.28,-27.98,;37.62,-30.29,;38.95,-29.52,;38.95,-27.98,;40.29,-27.21,;41.7,-27.84,;42.72,-26.69,;41.96,-25.36,;40.45,-25.68,;40.29,-30.29,;40.29,-31.83,;41.62,-29.52,;42.95,-30.29,;42.95,-31.83,;44.29,-32.6,;45.61,-31.83,;46.96,-32.6,;46.95,-34.14,;48.29,-34.91,;45.61,-34.91,;44.29,-34.14,;44.29,-29.52,;44.29,-27.98,;45.62,-30.29,;46.95,-29.52,;46.95,-27.98,;48.29,-27.21,;45.62,-27.21,;45.62,-25.67,;48.29,-30.29,;48.29,-31.83,;49.62,-29.52,;50.95,-30.29,;50.95,-31.83,;52.29,-32.6,;53.62,-31.83,;52.29,-34.14,;52.29,-29.52,;52.29,-27.98,;53.62,-30.29,;54.96,-29.52,;54.96,-27.98,;56.29,-27.21,;56.29,-25.67,;57.62,-27.98,;56.29,-30.29,;56.29,-31.83,;57.62,-29.52,;58.96,-30.29,;58.96,-31.83,;60.29,-32.6,;57.62,-32.6,;57.62,-34.14,;60.29,-29.52,;60.29,-27.98,;61.62,-30.29,;62.96,-29.52,;62.96,-27.98,;61.62,-27.21,;64.29,-27.21,;64.29,-30.29,;64.29,-31.83,;65.63,-29.52,;66.96,-30.29,;66.96,-31.83,;68.29,-32.6,;68.29,-34.14,;69.63,-34.91,;69.63,-36.45,;68.29,-37.22,;70.96,-37.22,;68.29,-29.52,;68.29,-27.98,;69.63,-30.29,;70.96,-29.52,;70.96,-27.98,;72.29,-27.21,;72.29,-25.67,;70.96,-24.9,;73.63,-24.9,;72.29,-30.29,;72.29,-31.83,;73.63,-29.52,;74.96,-30.29,;74.96,-31.83,;76.29,-32.6,;76.29,-34.14,;77.63,-34.91,;77.63,-36.45,;76.29,-37.22,;78.96,-37.22,;76.29,-29.52,;76.29,-27.98,;77.63,-30.29,;78.96,-29.52,;78.96,-27.98,;80.3,-27.21,;81.63,-27.98,;82.96,-27.21,;82.96,-25.67,;84.3,-24.9,;81.63,-24.9,;80.3,-25.67,;80.3,-30.29,;81.63,-29.52,;80.3,-31.83,)|
Show InChI InChI=1S/C127H211N35O26/c1-11-14-15-16-17-18-19-20-21-22-23-24-26-44-103(170)140-62-34-30-40-88(149-111(175)89(38-28-31-60-128)150-112(176)90(39-29-32-61-129)152-117(181)97(147-80(10)164)69-82-48-54-86(166)55-49-82)110(174)141-63-33-25-27-45-104(171)146-78(8)109(173)148-91(41-35-64-142-125(133)134)115(179)158-99(71-84-73-139-74-145-84)118(182)157-98(70-83-50-56-87(167)57-51-83)121(185)160-105(76(6)12-2)122(186)159-100(72-102(131)169)119(183)156-96(67-75(4)5)120(184)161-106(77(7)13-3)123(187)162-107(79(9)163)124(188)154-93(43-37-66-144-127(137)138)113(177)153-94(58-59-101(130)168)116(180)151-92(42-36-65-143-126(135)136)114(178)155-95(108(132)172)68-81-46-52-85(165)53-47-81/h46-57,73-79,88-100,105-107,163,165-167H,11-45,58-72,128-129H2,1-10H3,(H2,130,168)(H2,131,169)(H2,132,172)(H,139,145)(H,140,170)(H,141,174)(H,146,171)(H,147,164)(H,148,173)(H,149,175)(H,150,176)(H,151,180)(H,152,181)(H,153,177)(H,154,188)(H,155,178)(H,156,183)(H,157,182)(H,158,179)(H,159,186)(H,160,185)(H,161,184)(H,162,187)(H4,133,134,142)(H4,135,136,143)(H4,137,138,144)/t76-,77-,78-,79+,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,105-,106-,107-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
26n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to NPYY2 receptor (unknown origin)


Bioorg Med Chem Lett 24: 430-41 (2014)


Article DOI: 10.1016/j.bmcl.2013.11.061
BindingDB Entry DOI: 10.7270/Q2H133HQ
More data for this
Ligand-Target Pair