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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 2915.5
BDBM50460004

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))
BDBM50460004
PNG
(CHEMBL4227359)
Show SMILES C[C@@H](O)[C@H](NC(=O)C(C)(C)NC(=O)[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)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)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:61.61,54.53,21.21,13.13,164.169,184.189,150.154,144.147,109.110,131.134,wD:58.57,95.96,3.165,1.1,175.180,195.200,142.144,120.122,(34.59,-34.03,;35.96,-33.3,;37.26,-34.12,;36.01,-31.76,;34.71,-30.95,;33.34,-31.66,;33.29,-33.2,;32.04,-30.85,;31.24,-32.17,;30.49,-30.82,;32.09,-29.31,;30.79,-28.5,;29.43,-29.21,;30.84,-26.96,;32.2,-26.23,;32.25,-24.7,;33.61,-23.97,;33.66,-22.43,;32.36,-21.62,;32.33,-20.08,;30.99,-19.33,;33.65,-19.28,;33.62,-17.74,;35,-20.02,;36.32,-19.23,;36.29,-17.69,;37.61,-16.89,;37.58,-15.35,;38.9,-14.56,;40.25,-15.31,;38.86,-13.02,;40.19,-12.21,;40.16,-10.67,;41.49,-9.87,;42.84,-10.63,;41.46,-8.33,;42.79,-7.52,;42.76,-5.98,;44.08,-5.19,;44.05,-3.63,;45.38,-2.84,;45.35,-1.28,;46.68,-.5,;48.02,-1.24,;48.04,-2.79,;49.4,-3.54,;49.41,-5.08,;50.76,-5.85,;50.78,-7.39,;52.13,-8.15,;52.14,-9.7,;50.81,-10.48,;53.49,-10.45,;53.51,-11.99,;54.86,-12.76,;54.88,-14.31,;56.23,-15.06,;57.56,-14.28,;56.25,-16.61,;54.92,-17.4,;54.94,-18.95,;56.29,-19.68,;56.32,-21.23,;57.67,-21.98,;57.69,-23.51,;56.36,-24.34,;59.04,-24.29,;59.07,-25.83,;60.42,-26.57,;60.45,-28.1,;61.79,-28.86,;61.83,-30.39,;63.18,-31.15,;63.2,-32.69,;64.56,-33.44,;64.59,-34.98,;65.94,-35.74,;65.96,-37.27,;67.32,-38.02,;67.35,-39.56,;68.7,-40.31,;68.75,-41.85,;70.09,-42.6,;70.12,-44.13,;71.48,-44.88,;71.51,-46.41,;72.79,-44.08,;57.62,-18.9,;57.6,-17.36,;56.19,-11.97,;57.55,-12.73,;56.18,-10.42,;29.53,-26.14,;28.18,-26.87,;28.12,-28.4,;26.87,-26.05,;25.51,-26.77,;25.46,-28.31,;24.1,-29.03,;26.76,-29.12,;26.92,-24.51,;25.62,-23.69,;24.26,-24.42,;25.66,-22.15,;26.24,-20.72,;27.19,-21.94,;24.36,-21.34,;23.01,-22.07,;22.96,-23.61,;21.7,-21.25,;21.75,-19.71,;23.11,-18.99,;24.41,-19.81,;25.78,-19.08,;25.82,-17.54,;24.52,-16.73,;23.15,-17.45,;20.35,-21.97,;19.04,-21.17,;19.08,-19.63,;17.67,-21.89,;17.63,-23.43,;18.94,-24.24,;18.87,-25.78,;20.18,-26.59,;21.55,-25.87,;21.59,-24.33,;20.28,-23.51,;16.37,-21.08,;15.01,-21.8,;14.96,-23.34,;13.7,-20.99,;13.74,-19.45,;15.1,-18.72,;15.15,-17.18,;16.5,-16.45,;17.81,-17.26,;19.17,-16.53,;17.77,-18.8,;12.34,-21.72,;11.03,-20.91,;9.68,-21.64,;11.08,-19.37,;12.35,-18.5,;11.92,-17.03,;12.87,-15.81,;10.38,-16.99,;9.87,-18.44,;8.39,-18.86,;8.04,-20.36,;7.28,-17.8,;7.64,-16.31,;9.12,-15.88,;5.8,-18.24,;4.7,-17.18,;5.05,-15.68,;3.21,-17.61,;2.7,-19.06,;1.17,-19.02,;.72,-17.53,;1.99,-16.67,;37.37,-31.04,;37.42,-29.5,;38.67,-31.86,;40.04,-31.14,;40.09,-29.6,;41.46,-28.89,;41.52,-27.35,;42.88,-26.63,;42.94,-25.09,;44.3,-24.37,;41.63,-24.27,;41.34,-31.96,;41.28,-33.5,;42.7,-31.24,;44,-32.06,;43.95,-33.6,;42.58,-34.32,;42.53,-35.86,;41.16,-36.58,;43.83,-36.68,;45.37,-31.35,;45.43,-29.81,;46.67,-32.17,;48.03,-31.45,;48.09,-29.91,;49.45,-29.19,;49.51,-27.65,;50.87,-26.93,;50.93,-25.39,;52.29,-24.68,;49.63,-24.57,;49.34,-32.27,;49.28,-33.81,;50.7,-31.55,;52,-32.37,;51.94,-33.91,;53.25,-34.73,;53.18,-36.26,;54.47,-37.08,;55.84,-36.37,;55.9,-34.83,;54.6,-34,;53.36,-31.65,;54.67,-32.47,;53.42,-30.11,)|
Show InChI InChI=1S/C136H232N36O34/c1-85(174)113(127(197)162-95(45-34-62-155-134(145)146)117(187)160-97(52-54-106(138)176)120(190)158-93(43-32-60-153-132(141)142)118(188)164-99(114(140)184)73-86-37-22-20-23-38-86)169-131(202)136(4,5)170-124(194)96(159-122(192)102(77-107(139)177)168-130(201)135(2,3)171-125(195)101(74-87-39-24-21-25-40-87)166-121(191)100(75-88-56-65-147-66-57-88)165-119(189)94(44-33-61-154-133(143)144)161-126(196)105-76-91(175)80-172(105)128(198)104(81-173)167-123(193)103-79-148-84-157-103)42-29-31-59-152-116(186)92(137)41-28-30-58-150-110(180)82-206-83-111(181)151-64-36-68-204-70-72-205-71-69-203-67-35-63-149-109(179)55-53-98(129(199)200)163-115(185)90-50-48-89(49-51-90)78-156-108(178)46-26-18-16-14-12-10-8-6-7-9-11-13-15-17-19-27-47-112(182)183/h56-57,65-66,79,84-87,89-102,104-105,113,173-175H,6-55,58-64,67-78,80-83,137H2,1-5H3,(H2,138,176)(H2,139,177)(H2,140,184)(H,148,157)(H,149,179)(H,150,180)(H,151,181)(H,152,186)(H,156,178)(H,158,190)(H,159,192)(H,160,187)(H,161,196)(H,162,197)(H,163,185)(H,164,188)(H,165,189)(H,166,191)(H,167,193)(H,168,201)(H,169,202)(H,170,194)(H,171,195)(H,182,183)(H,199,200)(H4,141,142,153)(H4,143,144,154)(H4,145,146,155)/t85-,89-,90-,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,104+,105-,113+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 8n/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