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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Orexin receptor type 2' and Ligand = 'BDBM50121762'   
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
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50121762
PNG
(CHEMBL442503 | [Ala15]orexin-B)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)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](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:79.79,74.75,68.68,121.121,56.56,41.41,101.101,2.2,8.12,183.185,20.20,88.89,wD:129.129,153.153,189.191,46.45,112.112,36.36,144.144,4.4,16.16,26.27,93.93,168.170,175.178,(17.4,-18.13,;17.4,-19.67,;16.07,-20.44,;14.73,-19.67,;16.07,-21.98,;17.4,-22.75,;18.73,-21.98,;18.73,-20.44,;20.07,-22.75,;20.07,-24.29,;18.73,-25.06,;18.73,-26.6,;17.4,-24.29,;21.4,-21.98,;22.74,-22.75,;22.74,-24.29,;24.08,-21.98,;25.41,-22.75,;26.74,-21.98,;26.74,-20.44,;28.08,-22.75,;29.41,-21.98,;28.08,-24.29,;26.74,-25.06,;26.75,-26.6,;25.43,-27.37,;24.08,-20.44,;25.41,-19.67,;22.74,-19.67,;14.73,-22.75,;14.73,-24.29,;13.41,-21.98,;12.08,-22.76,;10.74,-21.98,;10.74,-20.45,;9.4,-22.76,;8.07,-21.99,;8.07,-20.45,;6.73,-22.76,;6.73,-24.3,;5.4,-21.98,;4.07,-22.76,;4.07,-24.29,;2.73,-21.98,;2.73,-20.45,;1.4,-22.76,;.07,-21.99,;.07,-20.45,;-1.27,-19.68,;-2.49,-20.62,;-3.76,-19.74,;-3.33,-18.27,;-1.79,-18.23,;-1.27,-22.76,;-1.27,-24.3,;-2.61,-21.98,;-3.94,-22.76,;-3.94,-24.29,;-5.28,-25.06,;-6.61,-24.29,;-5.28,-26.6,;-5.28,-21.98,;-5.28,-20.45,;-6.61,-22.76,;-7.93,-22,;-7.93,-20.46,;-6.6,-19.69,;-9.27,-19.68,;-9.23,-18.17,;-10.53,-17.36,;-10.49,-15.83,;-7.87,-17.43,;-6.56,-18.23,;-7.84,-15.89,;-6.5,-15.12,;-6.5,-13.58,;-5.17,-15.89,;-5.17,-17.43,;-3.83,-15.12,;-3.85,-13.58,;-5.19,-12.82,;-5.19,-11.28,;-6.53,-10.52,;-7.84,-11.3,;-6.54,-8.97,;-2.5,-12.8,;-2.52,-11.26,;-1.17,-13.57,;.16,-12.8,;.16,-11.26,;1.5,-13.57,;1.5,-15.11,;2.83,-12.8,;4.17,-13.57,;4.17,-15.11,;5.5,-15.88,;5.5,-17.42,;6.84,-15.11,;5.5,-12.8,;5.5,-11.26,;6.84,-13.57,;8.17,-12.8,;8.17,-11.26,;9.51,-10.49,;9.51,-8.95,;10.85,-8.2,;12.18,-8.97,;13.52,-8.2,;12.18,-10.5,;9.51,-13.57,;9.51,-15.11,;10.83,-12.79,;12.16,-13.56,;12.16,-15.1,;13.5,-15.87,;13.5,-17.41,;14.83,-18.18,;12.16,-18.18,;13.5,-12.79,;13.5,-11.25,;14.84,-13.56,;16.17,-12.79,;16.17,-11.25,;17.51,-10.48,;17.51,-8.94,;18.84,-11.25,;17.51,-13.56,;17.51,-15.1,;18.84,-12.79,;20.17,-13.56,;20.17,-15.1,;21.51,-15.87,;21.51,-17.41,;22.85,-18.18,;24.18,-17.41,;25.51,-18.18,;24.18,-15.87,;21.51,-12.79,;21.51,-11.25,;22.84,-13.56,;24.18,-12.81,;24.18,-11.26,;22.85,-10.49,;25.51,-10.49,;25.52,-8.96,;26.86,-8.2,;26.87,-6.65,;28.21,-5.89,;28.22,-4.36,;29.54,-6.68,;24.19,-8.17,;22.85,-8.93,;24.21,-6.63,;22.87,-5.86,;22.89,-4.34,;24.23,-3.57,;24.23,-2.03,;25.56,-4.34,;21.53,-6.63,;21.53,-8.17,;20.2,-5.86,;18.87,-6.63,;17.54,-5.86,;16.21,-6.64,;17.54,-4.32,;18.79,-3.41,;18.31,-1.95,;16.77,-1.95,;16.29,-3.41,;14.96,-4.19,;14.98,-5.73,;13.62,-3.44,;13.14,-1.98,;11.6,-1.98,;11.13,-3.44,;12.37,-4.36,;12.37,-5.9,;13.71,-6.67,;11.03,-6.68,;9.7,-5.91,;8.36,-6.68,;8.36,-8.22,;7.03,-5.91,;5.7,-6.68,;5.7,-8.22,;4.36,-8.99,;4.36,-5.91,;4.36,-4.37,;3.03,-6.68,;1.7,-5.91,;1.7,-4.37,;.36,-3.6,;.36,-2.06,;-.95,-1.29,;-2.29,-2.05,;-3.62,-1.28,;-2.29,-3.59,;.36,-6.68,;-.97,-5.9,;.36,-8.22,)|
Show InChI InChI=1S/C120H206N44O35S/c1-17-60(10)93(161-111(193)77(44-59(8)9)160-116(198)94(65(15)167)162-100(182)67(121)34-40-200-16)115(197)140-48-88(172)143-61(11)96(178)144-62(12)98(180)156-78(45-66-47-133-55-142-66)110(192)159-79(46-87(125)171)103(185)138-50-90(174)148-80(53-165)112(194)146-63(13)97(179)151-72(29-32-85(123)169)104(186)145-64(14)99(181)155-75(42-57(4)5)108(190)153-70(25-20-37-136-120(131)132)105(187)154-73(30-33-86(124)170)107(189)158-76(43-58(6)7)109(191)152-69(24-19-36-135-119(129)130)101(183)137-49-89(173)147-71(28-31-84(122)168)106(188)157-74(41-56(2)3)102(184)141-52-92(176)163-38-22-27-83(163)117(199)164-39-21-26-82(164)114(196)139-51-91(175)149-81(54-166)113(195)150-68(95(126)177)23-18-35-134-118(127)128/h47,55-65,67-83,93-94,165-167H,17-46,48-54,121H2,1-16H3,(H2,122,168)(H2,123,169)(H2,124,170)(H2,125,171)(H2,126,177)(H,133,142)(H,137,183)(H,138,185)(H,139,196)(H,140,197)(H,141,184)(H,143,172)(H,144,178)(H,145,186)(H,146,194)(H,147,173)(H,148,174)(H,149,175)(H,150,195)(H,151,179)(H,152,191)(H,153,190)(H,154,187)(H,155,181)(H,156,180)(H,157,188)(H,158,189)(H,159,192)(H,160,198)(H,161,193)(H,162,182)(H4,127,128,134)(H4,129,130,135)(H4,131,132,136)/t60-,61-,62-,63-,64-,65+,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,93-,94-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/an/an/a 2.20n/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Agonist activity against human orexin 2 receptor; EC50; nM


Bioorg Med Chem Lett 13: 111-3 (2002)


BindingDB Entry DOI: 10.7270/Q2HD7V0D
More data for this
Ligand-Target Pair