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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Neuropeptide Y receptor type 2' and Ligand = 'BDBM50460007'   
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))
BDBM50460007
PNG
(CHEMBL4226974)
Show SMILES CC[C@](C)(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](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)C1CCNCC1)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:108.112,125.129,155.160,175.180,2.1,15.16,9.9,97.100,52.53,45.45,wD:117.121,148.156,149.155,166.171,186.191,7.6,86.88,49.49,(16.1,-22,;14.87,-22.94,;15.08,-24.47,;16.3,-23.52,;13.55,-24.65,;12.63,-23.41,;11.1,-23.59,;13.24,-22,;14.74,-21.67,;14.88,-20.13,;16.21,-19.35,;13.47,-19.53,;12.46,-20.69,;10.93,-20.54,;10.05,-21.79,;10.28,-19.14,;11.17,-17.89,;12.71,-18.03,;8.75,-19.01,;8.71,-17.47,;10.04,-16.67,;7.35,-16.73,;7.32,-15.18,;5.96,-14.44,;5.94,-12.89,;7.26,-12.09,;4.58,-12.15,;4.54,-10.6,;3.18,-9.85,;3.15,-8.3,;1.79,-7.56,;1.76,-6.01,;.4,-5.27,;.38,-3.72,;1.7,-2.93,;3.05,-3.68,;4.38,-2.88,;5.72,-3.64,;7.05,-2.84,;8.4,-3.6,;9.73,-2.8,;11.07,-3.56,;11.1,-5.11,;12.4,-2.76,;13.76,-3.52,;15.09,-2.72,;16.44,-3.48,;17.77,-2.68,;17.75,-1.13,;19.12,-3.44,;19.15,-4.99,;20.5,-5.74,;21.81,-4.94,;23.17,-5.68,;24.49,-4.88,;25.83,-5.62,;25.88,-7.19,;27.18,-4.84,;28.52,-5.58,;29.84,-4.77,;31.18,-5.51,;32.51,-4.73,;33.85,-5.45,;35.19,-4.66,;36.53,-5.41,;37.86,-4.61,;39.22,-5.34,;40.54,-4.54,;41.88,-5.29,;43.21,-4.49,;44.55,-5.23,;45.88,-4.43,;47.24,-5.15,;48.55,-4.36,;49.9,-5.09,;51.22,-4.3,;52.57,-5.03,;51.18,-2.75,;21.79,-3.4,;20.45,-2.64,;15.06,-1.17,;16.4,-.38,;13.71,-.42,;16,-25.71,;15.38,-27.13,;17.53,-25.54,;18.44,-26.78,;17.83,-28.19,;18.74,-29.43,;18.12,-30.84,;19.03,-32.07,;20.57,-31.9,;21.18,-30.49,;20.26,-29.25,;19.97,-26.61,;20.58,-25.19,;20.89,-27.84,;22.42,-27.67,;23.03,-26.26,;24.56,-26.09,;25.47,-27.33,;27.01,-27.15,;27.62,-25.75,;26.7,-24.51,;25.17,-24.67,;23.33,-28.91,;22.72,-30.32,;24.86,-28.73,;25.77,-29.97,;27.3,-29.81,;28.21,-31.05,;29.74,-30.89,;27.59,-32.46,;29.13,-32.28,;25.15,-31.39,;23.63,-31.56,;26.07,-32.62,;25.45,-34.03,;23.92,-34.21,;23.3,-35.62,;21.77,-35.79,;24.21,-36.86,;26.36,-35.28,;25.74,-36.69,;27.89,-35.11,;28.8,-36.34,;30.33,-36.17,;30.95,-34.76,;32.48,-34.59,;33.1,-33.18,;34.63,-33.01,;35.25,-31.6,;34.33,-30.36,;36.78,-31.43,;37.68,-32.68,;39.2,-32.51,;39.83,-31.1,;38.92,-29.86,;37.38,-30.02,;28.19,-37.76,;26.66,-37.92,;29.1,-39,;28.48,-40.4,;27.25,-41.34,;27.06,-39.81,;29.39,-41.64,;28.78,-43.06,;30.92,-41.48,;31.84,-42.72,;31.22,-44.13,;29.68,-44.3,;32.13,-45.37,;33.36,-42.55,;33.98,-41.14,;34.27,-43.79,;35.8,-43.63,;36.43,-42.22,;37.96,-42.06,;38.58,-40.65,;40.11,-40.48,;40.73,-39.07,;42.26,-38.91,;39.83,-37.83,;36.71,-44.87,;36.09,-46.28,;38.24,-44.71,;39.15,-45.95,;38.53,-47.36,;37,-47.53,;36.38,-48.93,;34.84,-49.1,;37.28,-50.18,;40.68,-45.79,;41.31,-44.38,;41.59,-47.03,;43.12,-46.86,;43.75,-45.46,;45.28,-45.29,;45.9,-43.88,;47.43,-43.72,;48.05,-42.31,;49.58,-42.14,;47.14,-41.07,;44.03,-48.11,;43.41,-49.52,;45.56,-47.94,;46.47,-49.19,;45.85,-50.6,;46.76,-51.84,;46.13,-53.24,;47.03,-54.48,;48.56,-54.32,;49.19,-52.91,;48.28,-51.66,;48,-49.02,;48.91,-50.27,;48.62,-47.61,)|
Show InChI InChI=1S/C134H230N30O33/c1-9-134(8,163-124(187)104-77-92(167)81-164(104)126(189)103(82-165)150-110(173)84-197-83-109(172)145-63-37-69-195-71-73-196-72-70-194-68-36-62-144-108(171)54-52-97(127(190)191)155-115(178)90-49-47-89(48-50-90)80-149-107(170)45-30-22-20-18-16-14-12-10-11-13-15-17-19-21-23-31-46-111(174)175)129(193)160-100(76-88-55-64-142-65-56-88)120(183)157-99(75-87-40-28-25-29-41-87)119(182)159-102(79-132(3,4)5)122(185)158-101(78-106(136)169)121(184)152-95(42-32-33-59-146-114(177)91-57-66-143-67-58-91)123(186)162-133(6,7)128(192)161-112(85(2)166)125(188)154-94(44-35-61-148-131(140)141)116(179)153-96(51-53-105(135)168)118(181)151-93(43-34-60-147-130(138)139)117(180)156-98(113(137)176)74-86-38-26-24-27-39-86/h55-56,64-65,85-87,89-104,112,143,165-167H,9-54,57-63,66-84H2,1-8H3,(H2,135,168)(H2,136,169)(H2,137,176)(H,144,171)(H,145,172)(H,146,177)(H,149,170)(H,150,173)(H,151,181)(H,152,184)(H,153,179)(H,154,188)(H,155,178)(H,156,180)(H,157,183)(H,158,185)(H,159,182)(H,160,193)(H,161,192)(H,162,186)(H,163,187)(H,174,175)(H,190,191)(H4,138,139,147)(H4,140,141,148)/t85-,89-,90-,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104-,112+,134+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7.60n/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