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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 2957.5
BDBM50459998

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))
BDBM50459998
PNG
(CHEMBL4226958)
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@H](CC(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:61.61,54.53,21.21,103.104,13.13,167.172,187.192,153.157,147.150,112.113,134.137,wD:58.57,95.96,3.168,1.1,178.183,198.203,145.147,123.125,(36.3,-35.18,;37.62,-34.39,;38.97,-35.14,;37.6,-32.85,;36.25,-32.1,;34.93,-32.88,;34.95,-34.42,;33.58,-32.13,;32.86,-33.49,;32.04,-32.18,;33.56,-30.6,;32.22,-29.85,;30.89,-30.63,;32.19,-28.31,;33.51,-27.52,;33.49,-25.98,;34.81,-25.19,;34.79,-23.65,;33.44,-22.91,;33.39,-21.37,;32.03,-20.64,;34.7,-20.56,;34.66,-19.02,;36.06,-21.29,;37.37,-20.48,;37.32,-18.94,;38.63,-18.13,;38.59,-16.59,;39.9,-15.78,;41.26,-16.52,;39.85,-14.24,;41.17,-13.43,;41.12,-11.88,;42.44,-11.07,;43.8,-11.81,;42.39,-9.52,;43.71,-8.72,;43.67,-7.16,;44.99,-6.35,;44.94,-4.8,;46.26,-3.98,;46.21,-2.44,;47.53,-1.64,;48.88,-2.38,;48.92,-3.91,;50.28,-4.66,;50.31,-6.2,;51.67,-6.94,;51.7,-8.5,;53.06,-9.24,;53.09,-10.79,;51.77,-11.59,;54.45,-11.52,;54.48,-13.07,;55.84,-13.82,;55.88,-15.36,;57.24,-16.1,;58.56,-15.3,;57.27,-17.65,;55.94,-18.46,;55.98,-20.01,;57.34,-20.73,;57.38,-22.28,;58.74,-23.01,;58.78,-24.54,;57.46,-25.38,;60.14,-25.31,;60.19,-26.84,;61.54,-27.57,;61.59,-29.1,;62.94,-29.85,;62.99,-31.38,;64.35,-32.13,;64.39,-33.66,;65.75,-34.4,;65.8,-35.94,;67.16,-36.68,;67.19,-38.21,;68.56,-38.95,;68.6,-40.49,;69.96,-41.23,;70.03,-42.76,;71.37,-43.5,;71.42,-45.03,;72.78,-45.77,;72.83,-47.3,;74.09,-44.95,;58.66,-19.93,;58.63,-18.4,;57.17,-13.02,;58.53,-13.77,;57.13,-11.47,;30.85,-27.56,;29.53,-28.35,;29.55,-29.89,;28.19,-27.6,;26.86,-28.39,;26.88,-29.93,;25.57,-30.72,;28.23,-30.68,;28.16,-26.06,;26.81,-25.31,;25.5,-26.1,;26.79,-23.77,;28.11,-22.98,;29.46,-23.74,;30.78,-22.95,;29.47,-25.28,;30.8,-24.48,;25.44,-23.02,;24.13,-23.81,;24.16,-25.35,;22.78,-23.06,;22.76,-21.52,;24.07,-20.73,;25.41,-21.49,;26.74,-20.69,;26.71,-19.16,;25.37,-18.41,;24.04,-19.19,;21.46,-23.85,;20.11,-23.11,;20.08,-21.57,;18.79,-23.9,;18.82,-25.44,;20.17,-26.19,;20.18,-27.73,;21.53,-28.48,;22.86,-27.69,;22.83,-26.14,;21.48,-25.4,;17.45,-23.16,;16.13,-23.95,;16.16,-25.49,;14.77,-23.2,;14.74,-21.66,;16.06,-20.86,;16.03,-19.32,;17.35,-18.53,;18.7,-19.27,;20.02,-18.48,;18.73,-20.81,;13.46,-24,;12.11,-23.26,;10.79,-24.06,;12.08,-21.72,;13.31,-20.79,;12.8,-19.34,;13.69,-18.07,;11.26,-19.37,;10.82,-20.85,;9.37,-21.34,;9.1,-22.85,;8.21,-20.34,;8.49,-18.83,;9.95,-18.32,;6.77,-20.86,;5.6,-19.84,;5.88,-18.33,;4.15,-20.35,;3.69,-21.83,;2.15,-21.86,;1.64,-20.4,;2.86,-19.48,;38.92,-32.06,;38.89,-30.52,;40.26,-32.81,;41.59,-32.03,;41.57,-30.49,;42.89,-29.7,;42.87,-28.16,;44.2,-27.38,;44.18,-25.84,;45.5,-25.05,;42.84,-25.08,;42.93,-32.78,;42.95,-34.32,;44.25,-32,;45.6,-32.75,;45.61,-34.29,;44.29,-35.08,;44.31,-36.62,;42.98,-37.4,;45.65,-37.37,;46.92,-31.97,;46.9,-30.43,;48.26,-32.72,;49.59,-31.93,;49.57,-30.39,;50.89,-29.61,;50.88,-28.07,;52.2,-27.28,;52.18,-25.74,;53.51,-24.96,;50.84,-24.99,;50.93,-32.69,;50.95,-34.23,;52.25,-31.9,;53.6,-32.66,;53.62,-34.2,;54.96,-34.95,;54.97,-36.48,;56.3,-37.24,;57.63,-36.46,;57.62,-34.92,;56.27,-34.16,;54.92,-31.87,;56.26,-32.63,;54.9,-30.33,)|
Show InChI InChI=1S/C139H238N36O34/c1-87(177)116(131(201)165-97(46-35-63-158-137(148)149)120(190)163-99(53-55-109(141)179)123(193)161-95(44-33-61-156-135(144)145)121(191)167-101(117(143)187)74-88-38-23-21-24-39-88)173-134(205)139(5,6)174-129(199)98(162-126(196)104(78-110(142)180)170-127(197)105(79-138(2,3)4)171-125(195)102(75-89-40-25-22-26-41-89)169-124(194)103(76-90-57-66-150-67-58-90)168-122(192)96(45-34-62-157-136(146)147)164-130(200)108-77-93(178)82-175(108)132(202)107(83-176)172-128(198)106-81-151-86-160-106)43-30-32-60-155-119(189)94(140)42-29-31-59-153-113(183)84-209-85-114(184)154-65-37-69-207-71-73-208-72-70-206-68-36-64-152-112(182)56-54-100(133(203)204)166-118(188)92-51-49-91(50-52-92)80-159-111(181)47-27-19-17-15-13-11-9-7-8-10-12-14-16-18-20-28-48-115(185)186/h57-58,66-67,81,86-89,91-105,107-108,116,176-178H,7-56,59-65,68-80,82-85,140H2,1-6H3,(H2,141,179)(H2,142,180)(H2,143,187)(H,151,160)(H,152,182)(H,153,183)(H,154,184)(H,155,189)(H,159,181)(H,161,193)(H,162,196)(H,163,190)(H,164,200)(H,165,201)(H,166,188)(H,167,191)(H,168,192)(H,169,194)(H,170,197)(H,171,195)(H,172,198)(H,173,205)(H,174,199)(H,185,186)(H,203,204)(H4,144,145,156)(H4,146,147,157)(H4,148,149,158)/t87-,91-,92-,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,107+,108-,116+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.40n/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