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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 2900.5
BDBM50460006

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))
BDBM50460006
PNG
(CHEMBL4224861)
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)[C@@H](N)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:116.120,109.112,76.80,51.55,68.72,163.168,183.188,2.1,15.16,9.9,40.43,wD:113.116,60.64,156.164,157.163,174.179,194.199,7.6,29.31,(11.35,-21.43,;10.67,-22.82,;11.53,-24.1,;12.21,-22.71,;10.24,-24.94,;8.87,-24.24,;7.57,-25.08,;8.79,-22.7,;9.99,-21.73,;9.43,-20.3,;10.28,-19.01,;7.9,-20.38,;7.51,-21.87,;6.07,-22.41,;5.84,-23.93,;4.87,-21.45,;5.11,-19.93,;6.55,-19.38,;3.44,-22.01,;2.24,-21.03,;2.47,-19.51,;.8,-21.59,;.4,-23.08,;-1.15,-23.16,;-1.7,-21.71,;-.5,-20.75,;12.9,-24.81,;12.98,-26.35,;14.2,-23.98,;15.57,-24.67,;15.64,-26.21,;17.02,-26.92,;17.08,-28.46,;18.45,-29.16,;19.75,-28.33,;19.67,-26.79,;18.3,-26.08,;16.86,-23.84,;16.78,-22.31,;18.23,-24.54,;19.53,-23.71,;19.45,-22.17,;20.74,-21.34,;22.11,-22.05,;23.41,-21.21,;23.33,-19.68,;21.96,-18.98,;20.66,-19.8,;20.9,-24.42,;20.98,-25.96,;22.19,-23.58,;23.55,-24.29,;24.85,-23.46,;26.22,-24.17,;27.52,-23.35,;26.29,-25.71,;27.59,-24.87,;23.63,-25.83,;22.34,-26.66,;25,-26.53,;25.07,-28.07,;23.77,-28.91,;23.84,-30.44,;22.55,-31.27,;25.21,-31.15,;26.44,-28.78,;26.5,-30.32,;27.73,-27.95,;29.1,-28.65,;30.39,-27.82,;30.32,-26.29,;31.62,-25.46,;31.54,-23.92,;30.17,-23.22,;30.1,-21.68,;28.74,-20.97,;31.4,-20.85,;31.33,-19.32,;32.77,-21.56,;34.06,-20.73,;33.99,-19.2,;35.29,-18.38,;35.23,-16.83,;36.52,-16.01,;37.9,-16.72,;36.45,-14.45,;37.76,-13.62,;37.69,-12.08,;39,-11.26,;40.37,-11.97,;38.93,-9.71,;40.24,-8.87,;40.17,-7.33,;41.48,-6.5,;41.41,-4.96,;42.71,-4.14,;42.65,-2.57,;43.95,-1.75,;45.32,-2.46,;45.37,-4.02,;46.75,-4.74,;46.79,-6.27,;48.16,-6.99,;48.22,-8.54,;49.59,-9.27,;49.64,-10.81,;48.33,-11.63,;51.01,-11.53,;51.07,-13.08,;52.44,-13.8,;52.49,-15.35,;53.87,-16.07,;55.18,-15.25,;53.92,-17.62,;52.61,-18.46,;52.67,-19.99,;54.04,-20.7,;54.12,-22.25,;55.48,-22.96,;55.55,-24.49,;54.24,-25.34,;56.91,-25.23,;56.97,-26.76,;58.35,-27.48,;58.42,-29,;59.77,-29.73,;59.86,-31.26,;61.21,-31.99,;61.27,-33.52,;62.64,-34.24,;62.72,-35.78,;64.09,-36.5,;64.14,-38.03,;65.52,-38.75,;65.58,-40.29,;66.95,-41.01,;67.04,-42.54,;68.4,-43.26,;68.47,-44.78,;69.84,-45.5,;69.91,-47.03,;71.14,-44.66,;55.35,-19.89,;55.29,-18.34,;53.75,-12.98,;55.13,-13.71,;53.69,-11.44,;29.17,-30.19,;27.87,-31.02,;30.54,-30.9,;30.61,-32.43,;29.93,-33.82,;29.07,-32.53,;31.98,-33.14,;32.05,-34.68,;33.28,-32.32,;34.65,-33.02,;34.72,-34.56,;33.41,-35.39,;36.08,-35.27,;35.94,-32.19,;35.87,-30.65,;37.3,-32.91,;38.6,-32.08,;38.54,-30.54,;39.84,-29.71,;39.77,-28.17,;41.07,-27.35,;41,-25.81,;42.3,-24.98,;39.64,-25.1,;39.97,-32.79,;40.04,-34.33,;41.27,-31.96,;42.63,-32.67,;42.7,-34.21,;41.4,-35.04,;41.47,-36.58,;40.17,-37.41,;42.83,-37.29,;43.93,-31.85,;43.87,-30.31,;45.3,-32.56,;46.6,-31.73,;46.53,-30.19,;47.83,-29.37,;47.76,-27.83,;49.06,-27,;49,-25.46,;50.29,-24.64,;47.63,-24.75,;47.96,-32.44,;48.03,-33.98,;49.26,-31.62,;50.63,-32.33,;50.69,-33.87,;52.06,-34.58,;52.12,-36.11,;53.48,-36.82,;54.78,-36,;54.72,-34.46,;53.35,-33.74,;51.93,-31.5,;53.29,-32.21,;51.86,-29.96,)|
Show InChI InChI=1S/C138H235N33O34/c1-9-138(8,170-128(195)107-77-93(174)82-171(107)130(197)106(83-172)166-126(193)105-81-148-86-156-105)133(201)167-102(76-90-58-66-147-67-59-90)123(190)163-101(75-89-42-28-25-29-43-89)122(189)165-104(79-136(3,4)5)125(192)164-103(78-109(141)176)124(191)158-97(127(194)169-137(6,7)132(200)168-115(87(2)173)129(196)160-96(47-37-63-154-135(145)146)119(186)159-98(54-56-108(140)175)121(188)157-95(46-36-62-153-134(143)144)120(187)162-100(116(142)183)74-88-40-26-24-27-41-88)45-33-35-61-152-118(185)94(139)44-32-34-60-150-112(179)84-205-85-113(180)151-65-39-69-203-71-73-204-72-70-202-68-38-64-149-111(178)57-55-99(131(198)199)161-117(184)92-52-50-91(51-53-92)80-155-110(177)48-30-22-20-18-16-14-12-10-11-13-15-17-19-21-23-31-49-114(181)182/h58-59,66-67,81,86-89,91-104,106-107,115,172-174H,9-57,60-65,68-80,82-85,139H2,1-8H3,(H2,140,175)(H2,141,176)(H2,142,183)(H,148,156)(H,149,178)(H,150,179)(H,151,180)(H,152,185)(H,155,177)(H,157,188)(H,158,191)(H,159,186)(H,160,196)(H,161,184)(H,162,187)(H,163,190)(H,164,192)(H,165,189)(H,166,193)(H,167,201)(H,168,200)(H,169,194)(H,170,195)(H,181,182)(H,198,199)(H4,143,144,153)(H4,145,146,154)/t87-,91-,92-,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,106+,107-,115+,138+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 13n/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