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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 2772.3
BDBM50460005

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

Found 1 hit 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))
BDBM50460005
PNG
(CHEMBL4224694)
Show SMILES CC[C@](C)(NC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H](CO)NC(=O)c1c[nH]cn1)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCNC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)CC[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)CCCCCCCCCCCCCCCCCCC(O)=O)CC1)C(O)=O)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,wU:51.55,68.72,154.159,174.179,2.1,15.16,9.9,40.43,107.111,100.103,wD:60.64,147.155,148.154,165.170,185.190,7.6,29.31,104.107,(15.38,-24.14,;14.62,-25.49,;15.41,-26.81,;16.16,-25.46,;14.08,-27.58,;12.74,-26.81,;11.41,-27.58,;12.75,-25.27,;14,-24.37,;13.52,-22.91,;14.43,-21.66,;11.98,-22.91,;11.51,-24.37,;10.05,-24.84,;9.73,-26.34,;8.9,-23.81,;9.22,-22.31,;10.69,-21.83,;7.44,-24.29,;6.3,-23.26,;6.61,-21.75,;4.83,-23.73,;4.36,-25.2,;2.81,-25.2,;2.34,-23.73,;3.58,-22.83,;16.75,-27.59,;16.74,-29.13,;18.09,-26.83,;19.41,-27.6,;19.41,-29.14,;20.74,-29.92,;20.72,-31.46,;22.05,-32.23,;23.39,-31.47,;23.4,-29.93,;22.07,-29.15,;20.75,-26.84,;20.75,-25.3,;22.08,-27.61,;23.42,-26.85,;23.43,-25.31,;24.76,-24.55,;26.09,-25.33,;27.43,-24.56,;27.43,-23.03,;26.1,-22.25,;24.76,-23.01,;24.75,-27.63,;24.75,-29.17,;26.08,-26.86,;27.41,-27.64,;28.75,-26.88,;30.08,-27.67,;31.42,-26.91,;30.06,-29.21,;31.4,-28.43,;27.4,-29.18,;26.07,-29.94,;28.73,-29.95,;28.72,-31.5,;27.38,-32.26,;27.37,-33.8,;26.04,-34.56,;28.7,-34.58,;30.05,-32.28,;30.04,-33.82,;31.39,-31.52,;32.72,-32.29,;34.05,-31.53,;34.06,-29.99,;35.4,-29.23,;35.41,-27.69,;36.75,-26.93,;36.71,-25.39,;38.04,-24.59,;35.35,-24.65,;35.32,-23.1,;33.96,-22.35,;33.93,-20.81,;35.26,-20.01,;32.57,-20.07,;32.54,-18.52,;31.18,-17.77,;31.15,-16.22,;29.79,-15.48,;29.76,-13.93,;28.4,-13.18,;28.37,-11.64,;29.69,-10.85,;31.05,-11.6,;32.38,-10.8,;33.72,-11.56,;35.05,-10.76,;36.4,-11.52,;37.73,-10.72,;39.07,-11.48,;39.1,-13.03,;40.4,-10.68,;41.76,-11.44,;43.08,-10.64,;44.44,-11.4,;45.77,-10.6,;45.74,-9.05,;47.12,-11.36,;47.15,-12.91,;48.5,-13.66,;49.81,-12.85,;51.17,-13.6,;52.49,-12.8,;53.83,-13.54,;53.88,-15.1,;55.17,-12.76,;56.52,-13.49,;57.84,-12.69,;59.18,-13.42,;60.51,-12.64,;61.85,-13.37,;63.19,-12.58,;64.53,-13.32,;65.86,-12.53,;67.21,-13.26,;68.54,-12.46,;69.87,-13.21,;71.2,-12.41,;72.55,-13.15,;73.88,-12.35,;75.24,-13.07,;76.55,-12.28,;77.89,-13.01,;79.22,-12.21,;80.56,-12.94,;79.18,-10.67,;49.79,-11.31,;48.45,-10.56,;43.06,-9.09,;44.39,-8.3,;41.71,-8.34,;32.71,-33.83,;31.37,-34.59,;34.04,-34.61,;34.02,-36.15,;33.27,-37.49,;32.48,-36.16,;35.35,-36.93,;35.34,-38.47,;36.69,-36.17,;38.02,-36.95,;38.01,-38.49,;36.67,-39.25,;39.34,-39.27,;39.36,-36.19,;39.37,-34.65,;40.68,-36.97,;42.02,-36.22,;42.04,-34.68,;43.38,-33.92,;43.4,-32.38,;44.74,-31.62,;44.75,-30.08,;46.09,-29.33,;43.43,-29.3,;43.35,-37,;43.34,-38.54,;44.69,-36.24,;46.02,-37.03,;46,-38.57,;44.66,-39.32,;44.65,-40.86,;43.31,-41.62,;45.97,-41.65,;47.36,-36.27,;47.37,-34.73,;48.68,-37.05,;50.03,-36.29,;50.04,-34.75,;51.38,-34,;51.4,-32.46,;52.74,-31.7,;52.75,-30.16,;54.09,-29.4,;51.43,-29.38,;51.35,-37.08,;51.34,-38.62,;52.69,-36.32,;54.02,-37.1,;54,-38.64,;55.33,-39.43,;55.31,-40.96,;56.62,-41.74,;57.97,-40.99,;57.99,-39.45,;56.66,-38.66,;55.36,-36.35,;56.69,-37.13,;55.38,-34.81,)|
Show InChI InChI=1S/C132H223N31O33/c1-9-132(8,162-122(186)102-73-89(166)78-163(102)124(188)101(79-164)158-120(184)100-77-141-82-148-100)127(192)159-97(72-86-55-62-140-63-56-86)117(181)155-96(71-85-40-28-25-29-41-85)116(180)157-99(75-130(3,4)5)119(183)156-98(74-104(134)168)118(182)150-92(121(185)161-131(6,7)126(191)160-110(83(2)165)123(187)152-91(44-35-59-146-129(138)139)113(177)151-93(51-53-103(133)167)115(179)149-90(43-34-58-145-128(136)137)114(178)154-95(111(135)175)70-84-38-26-24-27-39-84)42-32-33-57-143-107(171)80-196-81-108(172)144-61-37-65-194-67-69-195-68-66-193-64-36-60-142-106(170)54-52-94(125(189)190)153-112(176)88-49-47-87(48-50-88)76-147-105(169)45-30-22-20-18-16-14-12-10-11-13-15-17-19-21-23-31-46-109(173)174/h55-56,62-63,77,82-85,87-99,101-102,110,164-166H,9-54,57-61,64-76,78-81H2,1-8H3,(H2,133,167)(H2,134,168)(H2,135,175)(H,141,148)(H,142,170)(H,143,171)(H,144,172)(H,147,169)(H,149,179)(H,150,182)(H,151,177)(H,152,187)(H,153,176)(H,154,178)(H,155,181)(H,156,183)(H,157,180)(H,158,184)(H,159,192)(H,160,191)(H,161,185)(H,162,186)(H,173,174)(H,189,190)(H4,136,137,145)(H4,138,139,146)/t83-,87-,88-,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,101+,102-,110+,132+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 24n/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 micro scintillation ...


Bioorg Med Chem 26: 566-572 (2018)


Article DOI: 10.1016/j.bmc.2017.12.014
BindingDB Entry DOI: 10.7270/Q22B91N1
More data for this
Ligand-Target Pair