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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Orexin/Hypocretin receptor type 1' and Ligand = 'BDBM50121798'   
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/Hypocretin receptor type 1


(Homo sapiens (Human))
BDBM50121798
PNG
(CHEMBL413884 | [Ala21]orexin-B)
Show SMILES [#6]-[#6]-[#6@H](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#16]-[#6])-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](-[#7])=O
Show InChI InChI=1S/C120H210N42O35S/c1-19-61(12)93(159-111(191)78(47-60(10)11)158-116(196)94(66(17)165)160-100(180)67(121)36-42-198-18)115(195)139-49-88(170)141-62(13)96(176)142-63(14)97(177)143-64(15)99(179)153-79(48-87(125)169)103(183)137-51-90(172)146-80(54-163)112(192)144-65(16)98(178)149-72(31-34-85(123)167)106(186)156-77(46-59(8)9)110(190)157-76(45-58(6)7)109(189)151-70(27-22-39-135-120(131)132)104(184)152-73(32-35-86(124)168)107(187)155-75(44-57(4)5)108(188)150-69(26-21-38-134-119(129)130)101(181)136-50-89(171)145-71(30-33-84(122)166)105(185)154-74(43-56(2)3)102(182)140-53-92(174)161-40-24-29-83(161)117(197)162-41-23-28-82(162)114(194)138-52-91(173)147-81(55-164)113(193)148-68(95(126)175)25-20-37-133-118(127)128/h56-83,93-94,163-165H,19-55,121H2,1-18H3,(H2,122,166)(H2,123,167)(H2,124,168)(H2,125,169)(H2,126,175)(H,136,181)(H,137,183)(H,138,194)(H,139,195)(H,140,182)(H,141,170)(H,142,176)(H,143,177)(H,144,192)(H,145,171)(H,146,172)(H,147,173)(H,148,193)(H,149,178)(H,150,188)(H,151,189)(H,152,184)(H,153,179)(H,154,185)(H,155,187)(H,156,186)(H,157,190)(H,158,196)(H,159,191)(H,160,180)(H4,127,128,133)(H4,129,130,134)(H4,131,132,135)/t61-,62-,63-,64-,65-,66+,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 5.70n/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Agonist activity against human orexin 1 receptor; EC50; nM


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


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