BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 2829.4
BDBM50460001

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))
BDBM50460001
PNG
(CHEMBL4226347)
Show SMILES CCCCCCCCCCCCCCCC(=O)NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)NCCCC[C@H](N)C(=O)NCCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)C(C)(C)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H](CO)NC(=O)c1c[nH]cn1)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)C(O)=O |r,wU:19.18,28.29,60.61,69.69,155.160,175.180,128.132,122.125,87.88,109.112,wD:22.25,73.74,148.156,149.155,166.171,186.191,120.122,98.100,(57.36,-43.73,;56.04,-42.9,;56.1,-41.37,;54.78,-40.54,;54.84,-39.01,;53.54,-38.19,;53.58,-36.65,;52.27,-35.83,;52.32,-34.29,;51.02,-33.46,;51.06,-31.93,;49.76,-31.1,;49.81,-29.57,;48.5,-28.76,;48.55,-27.22,;47.24,-26.37,;45.87,-27.13,;47.3,-24.84,;45.99,-24.02,;46.04,-22.48,;44.73,-21.68,;44.79,-20.13,;46.16,-19.4,;47.47,-20.23,;47.41,-21.77,;46.23,-17.85,;47.6,-17.13,;44.92,-17.03,;44.98,-15.48,;43.67,-14.65,;43.73,-13.11,;42.42,-12.28,;41.05,-13,;42.49,-10.75,;41.18,-9.91,;41.24,-8.36,;39.93,-7.54,;40,-6,;38.69,-5.18,;38.75,-3.63,;37.45,-2.81,;36.08,-3.52,;36.03,-5.08,;34.66,-5.8,;34.61,-7.35,;33.24,-8.08,;33.19,-9.63,;31.82,-10.37,;31.77,-11.91,;33.09,-12.73,;30.41,-12.64,;30.36,-14.18,;28.99,-14.9,;28.94,-16.45,;30.25,-17.27,;27.58,-17.18,;27.53,-18.71,;26.17,-19.44,;26.12,-20.98,;24.77,-21.71,;23.46,-20.89,;23.51,-19.35,;22.1,-21.62,;20.79,-20.8,;22.05,-23.16,;23.35,-23.98,;23.29,-25.52,;21.93,-26.23,;21.86,-27.77,;20.5,-28.48,;19.2,-27.67,;17.84,-28.38,;17.77,-29.92,;16.54,-27.55,;15.17,-28.27,;15.11,-29.81,;13.75,-30.52,;16.41,-30.63,;16.6,-26.01,;15.3,-25.19,;13.94,-25.91,;15.36,-23.65,;15.94,-22.22,;16.88,-23.44,;14.06,-22.83,;12.7,-23.55,;12.65,-25.09,;11.4,-22.73,;11.46,-21.19,;12.82,-20.47,;14.12,-21.3,;15.49,-20.58,;15.54,-19.04,;14.24,-18.22,;12.87,-18.93,;10.04,-23.44,;8.73,-22.62,;8.79,-21.09,;7.37,-23.34,;7.31,-24.88,;8.62,-25.7,;8.55,-27.24,;9.85,-28.06,;11.22,-27.34,;11.27,-25.8,;9.97,-24.98,;6.07,-22.52,;4.71,-23.24,;4.65,-24.78,;3.4,-22.41,;3.45,-20.87,;4.81,-20.15,;4.87,-18.61,;6.23,-17.89,;7.53,-18.71,;8.9,-17.99,;7.48,-20.25,;2.04,-23.14,;.73,-22.32,;-.63,-23.05,;.79,-20.78,;2.07,-19.92,;1.64,-18.45,;2.6,-17.23,;.1,-18.39,;-.42,-19.84,;-1.9,-20.26,;-2.27,-21.75,;-3.02,-19.19,;-2.64,-17.7,;-1.16,-17.28,;-4.49,-19.62,;-5.6,-18.55,;-5.23,-17.06,;-7.08,-18.97,;-7.6,-20.42,;-9.14,-20.37,;-9.57,-18.88,;-8.29,-18.03,;20.44,-30.02,;19.08,-30.73,;21.74,-30.85,;21.68,-32.38,;20.88,-33.7,;20.13,-32.34,;22.98,-33.21,;22.92,-34.75,;24.35,-32.5,;25.65,-33.32,;25.59,-34.86,;24.21,-35.58,;26.88,-35.69,;27.01,-32.61,;27.07,-31.07,;28.31,-33.44,;29.67,-32.73,;29.74,-31.19,;31.11,-30.48,;31.18,-28.94,;32.54,-28.23,;32.61,-26.69,;33.98,-25.98,;31.31,-25.86,;30.97,-33.55,;30.9,-35.09,;32.34,-32.84,;33.64,-33.67,;33.57,-35.21,;32.2,-35.92,;32.13,-37.46,;30.77,-38.17,;33.43,-38.29,;35,-32.96,;35.07,-31.42,;36.3,-33.79,;37.67,-33.08,;37.74,-31.54,;39.1,-30.83,;39.17,-29.29,;40.54,-28.58,;40.6,-27.04,;41.97,-26.33,;39.3,-26.21,;38.97,-33.91,;38.9,-35.44,;40.33,-33.2,;41.63,-34.02,;41.56,-35.56,;42.86,-36.39,;42.78,-37.92,;44.07,-38.75,;45.44,-38.05,;45.52,-36.51,;44.22,-35.67,;43,-33.31,;44.29,-34.14,;43.06,-31.77,;46.35,-14.76,;47.67,-15.58,;46.41,-13.21,)|
Show InChI InChI=1S/C132H226N36O32/c1-7-8-9-10-11-12-13-14-15-16-17-18-25-44-105(174)152-75-86-45-47-87(48-46-86)111(179)159-95(125(193)194)50-52-106(175)145-60-33-64-197-66-68-199-69-67-198-65-34-61-147-108(177)80-200-79-107(176)146-55-28-26-39-89(133)112(180)148-56-29-27-40-93(120(188)166-132(5,6)127(196)165-109(82(2)170)123(191)158-92(43-32-59-151-130(141)142)113(181)156-94(49-51-103(134)172)116(184)154-90(41-30-57-149-128(137)138)114(182)160-96(110(136)178)70-83-35-21-19-22-36-83)155-118(186)99(74-104(135)173)164-126(195)131(3,4)167-121(189)98(71-84-37-23-20-24-38-84)162-117(185)97(72-85-53-62-143-63-54-85)161-115(183)91(42-31-58-150-129(139)140)157-122(190)102-73-88(171)77-168(102)124(192)101(78-169)163-119(187)100-76-144-81-153-100/h53-54,62-63,76,81-84,86-99,101-102,109,169-171H,7-52,55-61,64-75,77-80,133H2,1-6H3,(H2,134,172)(H2,135,173)(H2,136,178)(H,144,153)(H,145,175)(H,146,176)(H,147,177)(H,148,180)(H,152,174)(H,154,184)(H,155,186)(H,156,181)(H,157,190)(H,158,191)(H,159,179)(H,160,182)(H,161,183)(H,162,185)(H,163,187)(H,164,195)(H,165,196)(H,166,188)(H,167,189)(H,193,194)(H4,137,138,149)(H4,139,140,150)(H4,141,142,151)/t82-,86-,87-,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,101+,102-,109+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.190n/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