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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 = 'BDBM50121806'   
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))
BDBM50121806
PNG
(CHEMBL265907 | [Ala9]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](CC(C)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)N[C@@H](C)C(=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:79.79,74.75,68.68,124.124,56.56,41.41,104.104,2.2,8.12,187.189,20.20,88.88,wD:132.132,157.157,193.195,115.115,46.45,36.36,148.148,4.4,96.96,16.16,26.27,172.174,179.182,143.144,(17.61,-17.46,;17.61,-19,;16.28,-19.77,;14.94,-19,;16.28,-21.31,;17.61,-22.08,;18.94,-21.3,;18.94,-19.77,;20.28,-22.07,;20.28,-23.61,;18.94,-24.38,;18.94,-25.92,;17.61,-23.61,;21.61,-21.3,;22.94,-22.08,;22.94,-23.62,;24.28,-21.31,;25.61,-22.08,;26.95,-21.3,;26.95,-19.76,;28.29,-22.07,;29.62,-21.3,;28.29,-23.61,;26.95,-24.38,;26.96,-25.92,;25.63,-26.7,;24.28,-19.77,;25.61,-19,;22.94,-19,;14.94,-22.08,;14.94,-23.62,;13.61,-21.31,;12.28,-22.08,;10.94,-21.31,;10.94,-19.77,;9.61,-22.08,;8.28,-21.31,;8.28,-19.77,;6.94,-22.08,;6.94,-23.62,;5.61,-21.31,;4.28,-22.08,;4.28,-23.62,;2.94,-21.31,;2.94,-19.77,;1.61,-22.08,;.28,-21.31,;.28,-19.77,;-1.06,-19.01,;-2.29,-19.95,;-3.55,-19.07,;-3.12,-17.6,;-1.58,-17.56,;-1.06,-22.08,;-1.06,-23.62,;-2.4,-21.31,;-3.73,-22.08,;-3.73,-23.62,;-5.07,-24.39,;-6.4,-23.62,;-5.07,-25.93,;-5.07,-21.31,;-5.07,-19.77,;-6.4,-22.08,;-7.72,-21.33,;-7.73,-19.78,;-6.39,-19.02,;-9.06,-19.01,;-9.03,-17.5,;-10.32,-16.69,;-10.28,-15.16,;-7.66,-16.75,;-6.35,-17.56,;-7.63,-15.22,;-6.3,-14.45,;-6.3,-12.91,;-4.96,-15.22,;-4.96,-16.76,;-3.62,-14.45,;-3.64,-12.91,;-4.98,-12.15,;-4.99,-10.6,;-6.32,-9.85,;-7.63,-10.63,;-6.33,-8.3,;-2.29,-12.13,;-2.32,-10.59,;-.96,-12.9,;.37,-12.13,;.37,-10.59,;1.71,-9.82,;1.71,-8.28,;3.04,-10.59,;1.71,-12.9,;1.71,-14.44,;3.04,-12.13,;4.37,-12.9,;4.37,-14.44,;5.71,-15.21,;5.71,-16.75,;7.04,-14.44,;5.71,-12.13,;5.71,-10.59,;7.05,-12.9,;8.38,-12.13,;8.38,-10.59,;9.72,-9.82,;9.72,-8.28,;11.06,-7.53,;12.39,-8.3,;13.72,-7.53,;12.39,-9.83,;9.72,-12.9,;9.72,-14.44,;11.04,-12.12,;12.37,-12.89,;12.37,-14.43,;13.71,-15.2,;13.71,-16.74,;15.04,-17.51,;12.37,-17.51,;13.71,-12.12,;13.71,-10.58,;15.04,-12.89,;16.37,-12.12,;16.37,-10.58,;17.71,-9.81,;17.71,-8.27,;19.05,-10.58,;17.71,-12.89,;17.71,-14.43,;19.05,-12.12,;20.38,-12.89,;20.38,-14.43,;21.72,-15.2,;21.72,-16.74,;23.05,-17.51,;24.39,-16.74,;25.72,-17.51,;24.39,-15.2,;21.72,-12.12,;21.72,-10.58,;23.05,-12.89,;24.39,-12.14,;25.72,-12.91,;24.39,-10.59,;23.06,-9.82,;25.72,-9.82,;25.73,-8.29,;27.07,-7.53,;27.08,-5.98,;28.42,-5.22,;28.43,-3.69,;29.75,-6.01,;24.4,-7.5,;23.06,-8.26,;24.41,-5.96,;23.08,-5.19,;23.1,-3.67,;24.44,-2.9,;24.44,-1.36,;25.77,-3.67,;21.74,-5.96,;21.74,-7.5,;20.41,-5.19,;19.08,-5.96,;17.75,-5.19,;16.42,-5.97,;17.75,-3.65,;18.99,-2.74,;18.52,-1.28,;16.98,-1.28,;16.5,-2.74,;15.17,-3.52,;15.19,-5.06,;13.83,-2.77,;13.35,-1.31,;11.81,-1.31,;11.33,-2.77,;12.58,-3.69,;12.58,-5.23,;13.92,-6,;11.24,-6.01,;9.91,-5.24,;8.57,-6.01,;8.57,-7.55,;7.24,-5.24,;5.91,-6.01,;5.91,-7.55,;4.57,-8.32,;4.57,-5.24,;4.57,-3.7,;3.24,-6.01,;1.91,-5.24,;1.91,-3.7,;.57,-2.93,;.57,-1.39,;-.75,-.62,;-2.08,-1.38,;-3.41,-.61,;-2.08,-2.92,;.57,-6.01,;-.76,-5.23,;.57,-7.55,)|
Show InChI InChI=1S/C124H214N44O35S/c1-19-63(12)96(165-115(197)81(47-62(10)11)164-120(202)97(68(17)171)166-103(185)70(125)36-42-204-18)119(201)143-51-92(176)146-64(13)99(181)147-65(14)102(184)158-82(48-69-50-137-57-145-69)114(196)163-83(49-91(129)175)105(187)141-52-93(177)150-84(55-169)116(198)149-67(16)101(183)154-75(31-34-89(127)173)109(191)161-80(46-61(8)9)113(195)162-79(45-60(6)7)112(194)156-73(27-22-39-140-124(135)136)107(189)157-76(32-35-90(128)174)110(192)160-78(44-59(4)5)111(193)155-72(26-21-38-139-123(133)134)106(188)148-66(15)100(182)153-74(30-33-88(126)172)108(190)159-77(43-58(2)3)104(186)144-54-95(179)167-40-24-29-87(167)121(203)168-41-23-28-86(168)118(200)142-53-94(178)151-85(56-170)117(199)152-71(98(130)180)25-20-37-138-122(131)132/h50,57-68,70-87,96-97,169-171H,19-49,51-56,125H2,1-18H3,(H2,126,172)(H2,127,173)(H2,128,174)(H2,129,175)(H2,130,180)(H,137,145)(H,141,187)(H,142,200)(H,143,201)(H,144,186)(H,146,176)(H,147,181)(H,148,188)(H,149,198)(H,150,177)(H,151,178)(H,152,199)(H,153,182)(H,154,183)(H,155,193)(H,156,194)(H,157,189)(H,158,184)(H,159,190)(H,160,192)(H,161,191)(H,162,195)(H,163,196)(H,164,202)(H,165,197)(H,166,185)(H4,131,132,138)(H4,133,134,139)(H4,135,136,140)/t63-,64-,65-,66-,67-,68+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,96-,97-/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 0.200n/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