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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Neuropeptide Y receptor type 1' and Ligand = 'BDBM50309856'   
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 1


(Homo sapiens (Human))
BDBM50309856
PNG
(CHEMBL604165)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r,wU:115.119,108.110,102.107,86.87,70.76,42.47,25.25,8.12,128.133,144.148,168.174,179.185,198.204,wD:93.101,78.84,63.63,50.56,37.38,30.29,16.21,4.4,133.137,156.161,174.181,187.193,208.215,(-7.15,2.46,;-5.84,1.71,;-5.84,.16,;-4.52,-.61,;-4.52,-2.17,;-3.17,-2.95,;-1.85,-2.19,;-1.85,-.63,;-.5,-2.97,;-.5,-4.49,;-1.85,-5.26,;-3.2,-4.49,;-1.85,-6.79,;.81,-2.2,;2.17,-2.98,;2.17,-4.51,;3.49,-2.22,;3.49,-.67,;2.16,.09,;2.16,1.65,;3.51,2.43,;.85,2.41,;4.83,-3,;6.15,-2.24,;6.15,-.69,;7.5,-3.01,;7.5,-4.55,;8.83,-2.25,;10.16,-3.02,;10.16,-4.56,;11.49,-2.25,;11.42,-.71,;13.08,-.39,;13.89,-1.85,;12.75,-3.09,;12.94,-4.62,;11.71,-5.54,;14.36,-5.22,;15.59,-4.29,;14.54,-6.75,;15.96,-7.35,;17.19,-6.42,;16.15,-8.88,;14.92,-9.8,;13.5,-9.21,;13.31,-7.67,;12.27,-10.13,;17.57,-9.48,;17.75,-11.01,;16.52,-11.93,;19.17,-11.61,;20.4,-10.69,;20.22,-9.16,;21.44,-8.23,;22.86,-8.83,;21.26,-6.7,;19.36,-13.14,;20.78,-13.74,;22.01,-12.82,;20.96,-15.27,;22.39,-15.87,;22.57,-17.4,;21.34,-18.33,;23.95,-18.08,;25.2,-17.14,;26.4,-18.33,;25.65,-19.83,;23.98,-19.58,;22.82,-20.6,;21.36,-20.1,;23.12,-22.11,;21.96,-23.12,;20.5,-22.63,;19.34,-23.64,;20.2,-21.12,;24.58,-22.61,;24.88,-24.12,;23.72,-25.13,;26.34,-24.61,;27.49,-23.6,;27.19,-22.08,;25.73,-21.59,;28.35,-21.07,;26.63,-26.12,;28.09,-26.62,;29.25,-25.6,;28.39,-28.13,;27.17,-29.09,;28.02,-30.56,;29.65,-30.21,;29.84,-28.53,;31.14,-27.64,;31.14,-26.14,;32.51,-28.42,;33.81,-27.67,;33.81,-26.09,;35.11,-25.34,;36.4,-26.09,;36.4,-27.59,;32.51,-29.93,;33.88,-30.71,;35.18,-29.96,;33.88,-32.22,;32.52,-33.01,;32.52,-34.58,;35.2,-32.99,;36.54,-32.22,;36.54,-30.67,;37.86,-32.99,;37.82,-34.51,;39.48,-34.82,;40.27,-33.34,;39.12,-32.12,;39.29,-30.59,;38.07,-29.64,;40.71,-30,;40.91,-28.47,;41.94,-30.93,;43.36,-30.35,;43.56,-28.83,;44.98,-28.25,;46.2,-29.19,;47.63,-28.61,;45.99,-30.72,;44.58,-31.29,;-5.84,-2.93,;-5.84,-4.45,;-7.19,-2.15,;-8.5,-2.91,;-8.5,-4.43,;-9.85,-2.13,;-9.85,-.57,;-11.18,-2.89,;-12.53,-2.11,;-12.53,-.55,;-13.85,.21,;-13.85,1.77,;-12.5,2.54,;-12.5,4.06,;-13.82,4.83,;-11.14,4.84,;-13.85,-2.87,;-13.85,-4.39,;-15.2,-2.09,;-16.52,-2.85,;-16.52,-4.38,;-17.87,-5.15,;-17.89,-6.68,;-19.23,-7.43,;-20.56,-6.65,;-21.88,-7.42,;-20.54,-5.11,;-19.2,-4.36,;-17.87,-2.07,;-17.87,-.51,;-19.18,-2.83,;-20.53,-2.06,;-20.53,-.49,;-21.85,.27,;-21.84,1.82,;-23.15,2.6,;-24.49,1.84,;-25.82,2.61,;-24.5,.3,;-23.17,-.48,;-21.85,-2.82,;-21.85,-4.33,;-23.2,-2.04,;-24.51,-2.8,;-24.51,-4.32,;-23.2,-5.08,;-25.86,-2.02,;-25.86,-.46,;-27.19,-2.77,;-28.54,-2,;-28.54,-.44,;-29.86,-2.76,;-29.86,-4.28,;-31.21,-1.98,;-32.52,-2.74,;-32.52,-4.26,;-33.87,-5.04,;-33.87,-6.56,;-35.22,-4.26,;-33.87,-1.96,;-33.87,-.4,;-35.19,-2.72,;-36.54,-1.94,;-36.54,-.38,;-37.86,.38,;-37.86,1.94,;-36.5,2.71,;-36.5,4.24,;-37.82,5,;-35.15,5.01,;-37.86,-2.7,;-37.86,-4.22,;-39.21,-1.92,;-40.52,-2.68,;-40.52,-4.2,;-41.88,-4.98,;-42.06,-6.5,;-43.56,-6.8,;-44.32,-5.46,;-43.29,-4.33,;-41.88,-1.9,;-41.88,-.34,;-43.2,-2.66,;-44.55,-1.89,;-44.55,-.33,;-45.85,.44,;-45.83,2,;-47.17,2.77,;-48.5,2.02,;-49.83,2.78,;-48.51,.47,;-47.18,-.3,;-45.85,-2.64,;-47.2,-1.86,;-45.85,-4.17,)|
Show InChI InChI=1S/C137H198N38O44S/c1-67(2)52-89(120(204)158-83(18-11-46-148-137(144)145)116(200)165-92(57-76-62-146-66-150-76)123(207)161-88(110(141)194)54-73-25-33-78(179)34-26-73)162-113(197)69(4)152-126(210)97(64-176)170-122(206)91(56-75-29-37-80(181)38-30-75)164-121(205)90(55-74-27-35-79(180)36-28-74)163-115(199)82(17-10-45-147-136(142)143)156-111(195)68(3)151-114(198)86(43-51-220-7)159-124(208)94(60-108(190)191)167-118(202)85(40-42-106(186)187)157-112(196)70(5)153-129(213)100-20-13-47-172(100)132(216)71(6)154-119(203)93(59-107(188)189)166-117(201)84(39-41-105(184)185)155-104(183)63-149-128(212)99-19-12-49-174(99)135(219)96(58-103(140)182)169-125(209)95(61-109(192)193)168-130(214)102-22-15-50-175(102)134(218)87(16-8-9-44-138)160-127(211)98(65-177)171-131(215)101-21-14-48-173(101)133(217)81(139)53-72-23-31-77(178)32-24-72/h23-38,62,66-71,81-102,176-181H,8-22,39-61,63-65,138-139H2,1-7H3,(H2,140,182)(H2,141,194)(H,146,150)(H,149,212)(H,151,198)(H,152,210)(H,153,213)(H,154,203)(H,155,183)(H,156,195)(H,157,196)(H,158,204)(H,159,208)(H,160,211)(H,161,207)(H,162,197)(H,163,199)(H,164,205)(H,165,200)(H,166,201)(H,167,202)(H,168,214)(H,169,209)(H,170,206)(H,171,215)(H,184,185)(H,186,187)(H,188,189)(H,190,191)(H,192,193)(H4,142,143,147)(H4,144,145,148)/t68-,69-,70-,71-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-/m0/s1
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PC cid
PC sid
UniChem

Similars

Article
PubMed
3.10n/an/an/an/an/an/an/an/a



Universit£ de Sherbrooke

Curated by ChEMBL


Assay Description
Displacement of [125I]NPY from human neuropeptide Y1 receptor expressed in human MCF7 cells after 40 mins


Bioorg Med Chem Lett 20: 950-3 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.068
BindingDB Entry DOI: 10.7270/Q2V9886H
More data for this
Ligand-Target Pair