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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 2804.4
BDBM50459999

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))
BDBM50459999
PNG
(CHEMBL4225031)
Show SMILES C[C@@H](O)[C@H](NC(=O)C(C)(C)NC(=O)[C@H](CCCCNC(=O)C1CCNCC1)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)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)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:13.13,156.161,176.181,85.89,79.82,44.45,122.126,115.118,66.69,wD:30.31,3.157,1.1,167.172,187.192,77.79,55.57,119.122,(36.79,-44.6,;38.33,-44.43,;39.24,-45.68,;38.95,-43.02,;38.03,-41.78,;36.5,-41.95,;35.88,-43.36,;35.59,-40.71,;34.36,-41.64,;34.17,-40.11,;36.21,-39.3,;35.3,-38.06,;33.76,-38.23,;35.91,-36.65,;37.44,-36.48,;38.06,-35.07,;39.59,-34.9,;40.21,-33.49,;41.74,-33.32,;42.35,-31.91,;41.44,-30.67,;43.88,-31.74,;44.79,-32.98,;46.31,-32.81,;46.94,-31.41,;46.03,-30.16,;44.49,-30.33,;35,-35.41,;33.47,-35.58,;32.85,-36.99,;32.56,-34.34,;31.02,-34.51,;30.41,-35.92,;28.88,-36.09,;31.32,-37.16,;33.18,-32.93,;32.26,-31.69,;30.74,-31.86,;32.87,-30.27,;34.2,-29.49,;34.21,-31.03,;31.97,-29.03,;30.44,-29.21,;29.83,-30.63,;29.52,-27.97,;30.14,-26.56,;31.67,-26.39,;32.58,-27.63,;34.12,-27.46,;34.72,-26.05,;33.81,-24.81,;32.28,-24.97,;28,-28.14,;27.08,-26.91,;27.69,-25.5,;25.55,-27.08,;24.94,-28.49,;25.85,-29.73,;25.22,-31.14,;26.14,-32.38,;27.68,-32.21,;28.29,-30.79,;27.37,-29.55,;24.64,-25.85,;23.1,-26.02,;22.49,-27.43,;22.18,-24.77,;22.8,-23.36,;24.33,-23.18,;24.94,-21.77,;26.47,-21.59,;27.08,-20.18,;28.61,-20,;26.16,-18.94,;20.66,-24.95,;19.74,-23.72,;18.21,-23.9,;20.35,-22.31,;21.85,-21.97,;21.99,-20.44,;23.32,-19.66,;20.58,-19.83,;19.57,-20.99,;18.04,-20.84,;17.16,-22.1,;17.39,-19.44,;18.28,-18.19,;19.82,-18.33,;15.86,-19.31,;15.82,-17.78,;17.15,-16.97,;14.46,-17.03,;14.43,-15.48,;13.07,-14.74,;13.04,-13.2,;14.37,-12.39,;11.68,-12.45,;11.65,-10.9,;10.29,-10.16,;10.26,-8.61,;8.9,-7.86,;8.87,-6.31,;7.51,-5.57,;7.48,-4.03,;8.8,-3.23,;10.16,-3.99,;11.49,-3.19,;12.83,-3.94,;14.16,-3.15,;15.51,-3.9,;16.84,-3.11,;18.18,-3.86,;18.21,-5.41,;19.51,-3.07,;20.87,-3.82,;22.19,-3.03,;23.55,-3.78,;24.88,-2.99,;24.85,-1.44,;26.23,-3.74,;26.26,-5.29,;27.61,-6.05,;28.92,-5.24,;30.28,-5.99,;31.6,-5.19,;32.94,-5.93,;32.99,-7.49,;34.28,-5.14,;35.63,-5.88,;36.95,-5.08,;38.29,-5.81,;39.62,-5.03,;40.96,-5.76,;42.3,-4.96,;43.64,-5.71,;44.97,-4.91,;46.32,-5.65,;47.65,-4.85,;48.98,-5.59,;50.31,-4.79,;51.66,-5.53,;52.99,-4.74,;54.34,-5.45,;55.66,-4.67,;57,-5.4,;58.33,-4.6,;59.67,-5.33,;58.29,-3.05,;28.9,-3.7,;27.56,-2.95,;22.17,-1.48,;23.5,-.68,;20.82,-.72,;40.47,-42.85,;41.09,-41.44,;41.38,-44.1,;42.91,-43.93,;43.54,-42.52,;45.07,-42.36,;45.69,-40.95,;47.22,-40.79,;47.84,-39.38,;49.37,-39.21,;46.93,-38.13,;43.82,-45.18,;43.2,-46.59,;45.35,-45.01,;46.26,-46.25,;45.64,-47.66,;44.11,-47.83,;43.48,-49.24,;41.95,-49.4,;44.39,-50.48,;47.79,-46.09,;48.41,-44.68,;48.7,-47.33,;50.23,-47.17,;50.85,-45.76,;52.38,-45.59,;53.01,-44.19,;54.54,-44.02,;55.16,-42.61,;56.69,-42.45,;54.25,-41.37,;51.14,-48.41,;50.52,-49.82,;52.67,-48.25,;53.58,-49.49,;52.96,-50.9,;53.86,-52.14,;53.24,-53.54,;54.14,-54.78,;55.67,-54.62,;56.3,-53.22,;55.39,-51.96,;55.11,-49.32,;56.02,-50.57,;55.73,-47.92,)|
Show InChI InChI=1S/C132H227N33O33/c1-83(167)110(123(189)156-93(42-32-60-149-130(140)141)114(180)154-95(49-51-103(133)169)117(183)152-91(40-30-58-147-128(136)137)115(181)158-97(111(135)177)73-84-35-22-20-23-36-84)162-127(194)132(4,5)163-120(186)94(39-28-29-57-146-112(178)89-55-65-143-66-56-89)153-119(185)100(77-104(134)170)161-126(193)131(2,3)164-121(187)99(74-85-37-24-21-25-38-85)160-118(184)98(75-86-53-63-142-64-54-86)159-116(182)92(41-31-59-148-129(138)139)155-122(188)102-76-90(168)79-165(102)124(190)101(80-166)151-108(174)82-198-81-107(173)145-62-34-68-196-70-72-197-71-69-195-67-33-61-144-106(172)52-50-96(125(191)192)157-113(179)88-47-45-87(46-48-88)78-150-105(171)43-26-18-16-14-12-10-8-6-7-9-11-13-15-17-19-27-44-109(175)176/h53-54,63-64,83-85,87-102,110,143,166-168H,6-52,55-62,65-82H2,1-5H3,(H2,133,169)(H2,134,170)(H2,135,177)(H,144,172)(H,145,173)(H,146,178)(H,150,171)(H,151,174)(H,152,183)(H,153,185)(H,154,180)(H,155,188)(H,156,189)(H,157,179)(H,158,181)(H,159,182)(H,160,184)(H,161,193)(H,162,194)(H,163,186)(H,164,187)(H,175,176)(H,191,192)(H4,136,137,147)(H4,138,139,148)(H4,140,141,149)/t83-,87-,88-,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102-,110+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.5n/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 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