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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 = 'BDBM50121778'   
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))
BDBM50121778
PNG
(CHEMBL265423 | [D-Ala3]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)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)N[C@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:79.79,74.75,68.68,124.124,56.56,41.41,104.104,2.2,8.12,187.189,20.20,88.88,182.185,wD:132.132,156.156,193.195,115.115,46.45,36.36,147.147,4.4,96.96,16.16,26.27,171.173,178.181,(17.74,-19.9,;17.74,-21.44,;16.41,-22.21,;15.07,-21.44,;16.41,-23.75,;17.74,-24.52,;19.08,-23.75,;19.08,-22.21,;20.42,-24.52,;20.42,-26.06,;19.08,-26.83,;19.08,-28.37,;17.75,-26.06,;21.75,-23.75,;23.08,-24.52,;23.08,-26.06,;24.42,-23.75,;25.75,-24.52,;27.08,-23.75,;27.08,-22.21,;28.42,-24.52,;29.76,-23.75,;28.42,-26.06,;27.08,-26.83,;27.09,-28.37,;25.77,-29.15,;24.42,-22.21,;25.75,-21.44,;23.08,-21.44,;15.07,-24.52,;15.07,-26.06,;13.75,-23.76,;12.42,-24.53,;11.08,-23.76,;11.08,-22.22,;9.75,-24.53,;8.42,-23.76,;8.42,-22.22,;7.08,-24.53,;7.08,-26.07,;5.74,-23.76,;4.41,-24.53,;4.41,-26.07,;3.07,-23.76,;3.07,-22.22,;1.74,-24.53,;.41,-23.76,;.41,-22.22,;-.93,-21.45,;-2.15,-22.39,;-3.42,-21.52,;-2.98,-20.04,;-1.44,-20,;-.93,-24.53,;-.93,-26.07,;-2.26,-23.76,;-3.59,-24.53,;-3.59,-26.07,;-4.93,-26.84,;-6.26,-26.07,;-4.93,-28.38,;-4.93,-23.76,;-4.93,-22.22,;-6.26,-24.53,;-7.59,-23.78,;-7.59,-22.23,;-6.25,-21.46,;-8.92,-21.46,;-8.89,-19.94,;-10.18,-19.14,;-10.14,-17.6,;-7.53,-19.2,;-6.22,-20.01,;-7.49,-17.66,;-6.16,-16.89,;-6.16,-15.35,;-4.82,-17.66,;-4.82,-19.2,;-3.49,-16.89,;-3.5,-15.35,;-4.84,-14.6,;-4.85,-13.05,;-6.18,-12.29,;-7.5,-13.08,;-6.19,-10.75,;-2.16,-14.58,;-2.18,-13.04,;-.82,-15.34,;.51,-14.57,;.51,-13.03,;1.85,-12.26,;1.85,-10.72,;3.18,-13.03,;1.85,-15.34,;1.85,-16.88,;3.18,-14.57,;4.51,-15.34,;4.51,-16.88,;5.85,-17.65,;5.85,-19.19,;7.18,-16.88,;5.85,-14.57,;5.85,-13.03,;7.18,-15.34,;8.51,-14.57,;8.51,-13.03,;9.85,-12.26,;9.85,-10.72,;11.19,-9.97,;12.53,-10.74,;13.86,-9.97,;12.53,-12.28,;9.85,-15.34,;9.85,-16.88,;11.18,-14.57,;12.51,-15.34,;12.51,-16.88,;13.85,-17.65,;13.85,-19.18,;15.18,-19.95,;12.51,-19.95,;13.85,-14.57,;13.85,-13.03,;15.18,-15.34,;16.51,-14.57,;16.51,-13.03,;17.85,-12.26,;17.85,-10.72,;19.18,-13.03,;17.85,-15.34,;17.85,-16.88,;19.18,-14.57,;20.51,-15.34,;20.51,-16.88,;21.85,-17.65,;21.85,-19.18,;23.19,-19.95,;24.52,-19.19,;25.86,-19.96,;24.53,-17.65,;21.85,-14.57,;21.85,-13.03,;23.19,-15.34,;24.52,-14.58,;24.53,-13.04,;23.19,-12.27,;25.85,-12.27,;25.87,-10.73,;27.2,-9.97,;27.21,-8.43,;28.55,-7.67,;28.57,-6.13,;29.88,-8.45,;24.53,-9.95,;23.2,-10.71,;24.55,-8.41,;23.22,-7.64,;23.23,-6.11,;24.57,-5.34,;24.57,-3.8,;25.9,-6.11,;21.88,-8.41,;21.88,-9.95,;20.55,-7.64,;19.21,-8.41,;17.89,-7.64,;16.56,-8.41,;17.88,-6.1,;19.13,-5.18,;18.65,-3.72,;17.11,-3.72,;16.64,-5.18,;15.31,-5.97,;15.32,-7.51,;13.96,-5.22,;13.49,-3.76,;11.95,-3.76,;11.47,-5.22,;12.72,-6.13,;12.72,-7.67,;14.05,-8.44,;11.38,-8.45,;10.05,-7.68,;10.05,-6.14,;8.71,-8.45,;8.71,-9.99,;7.37,-7.68,;6.04,-8.45,;6.04,-9.99,;4.7,-10.76,;4.7,-7.68,;4.7,-6.14,;3.38,-8.45,;2.05,-7.68,;2.05,-6.14,;.71,-5.37,;.71,-3.83,;-.61,-3.06,;-1.94,-3.83,;-3.28,-3.06,;-1.95,-5.37,;.71,-8.45,;-.62,-7.68,;.71,-9.99,)|
Show InChI InChI=1S/C124H214N44O35S/c1-19-63(12)96(165-115(197)81(47-62(10)11)163-120(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)101(183)157-82(48-69-50-137-57-145-69)114(196)162-83(49-91(129)175)106(188)142-53-94(178)151-84(55-169)116(198)148-66(15)100(182)153-75(31-34-89(127)173)109(191)160-80(46-61(8)9)113(195)161-79(45-60(6)7)112(194)155-73(27-22-39-140-124(135)136)107(189)156-76(32-35-90(128)174)110(192)159-78(44-59(4)5)111(193)154-72(26-21-38-139-123(133)134)104(186)141-52-93(177)150-74(30-33-88(126)172)108(190)158-77(43-58(2)3)105(187)144-54-95(179)167-40-24-29-87(167)121(203)168-41-23-28-86(168)118(200)149-67(16)102(184)164-85(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,141,186)(H,142,188)(H,143,201)(H,144,187)(H,146,176)(H,147,181)(H,148,198)(H,149,200)(H,150,177)(H,151,178)(H,152,199)(H,153,182)(H,154,193)(H,155,194)(H,156,189)(H,157,183)(H,158,190)(H,159,192)(H,160,191)(H,161,195)(H,162,196)(H,163,202)(H,164,184)(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 0.160n/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