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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 = 'BDBM50121780'   
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))
BDBM50121780
PNG
(CHEMBL414332 | [Ala2]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)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:79.79,74.75,68.68,124.124,56.56,41.41,104.104,2.2,8.12,186.189,20.20,88.88,wD:132.132,156.156,191.193,115.115,46.45,36.36,147.147,4.4,96.96,16.16,26.27,171.173,178.181,(18.44,-12.81,;18.44,-14.35,;17.11,-15.12,;15.77,-14.35,;17.11,-16.66,;18.44,-17.43,;19.77,-16.66,;19.77,-15.12,;21.11,-17.43,;21.11,-18.97,;19.77,-19.74,;19.77,-21.28,;18.44,-18.97,;22.44,-16.66,;23.78,-17.43,;23.78,-18.97,;25.12,-16.66,;26.45,-17.43,;27.78,-16.66,;27.78,-15.12,;29.12,-17.43,;30.45,-16.66,;29.12,-18.97,;27.78,-19.74,;27.79,-21.28,;26.47,-22.06,;25.12,-15.12,;26.45,-14.35,;23.78,-14.35,;15.77,-17.43,;15.77,-18.97,;14.45,-16.67,;13.12,-17.44,;11.78,-16.67,;11.78,-15.13,;10.44,-17.44,;9.11,-16.67,;9.11,-15.13,;7.77,-17.44,;7.77,-18.98,;6.44,-16.67,;5.11,-17.44,;5.11,-18.98,;3.77,-16.67,;3.77,-15.13,;2.44,-17.44,;1.11,-16.67,;1.11,-15.13,;-.23,-14.36,;-1.45,-15.3,;-2.72,-14.42,;-2.28,-12.95,;-.75,-12.91,;-.23,-17.44,;-.23,-18.98,;-1.56,-16.67,;-2.89,-17.44,;-2.89,-18.98,;-4.23,-19.75,;-5.56,-18.98,;-4.23,-21.29,;-4.23,-16.67,;-4.23,-15.13,;-5.57,-17.44,;-6.89,-16.68,;-6.89,-15.14,;-5.56,-14.37,;-8.22,-14.37,;-8.19,-12.85,;-9.48,-12.05,;-9.44,-10.51,;-6.83,-12.11,;-5.52,-12.91,;-6.79,-10.57,;-5.46,-9.8,;-5.46,-8.26,;-4.12,-10.57,;-4.12,-12.11,;-2.79,-9.8,;-2.8,-8.26,;-4.14,-7.5,;-4.15,-5.96,;-5.49,-5.2,;-6.8,-5.98,;-5.49,-3.66,;-1.46,-7.49,;-1.48,-5.95,;-.13,-8.25,;1.2,-7.48,;1.2,-5.94,;2.54,-5.17,;2.54,-3.63,;3.87,-5.94,;2.54,-8.25,;2.54,-9.79,;3.88,-7.48,;5.21,-8.25,;5.21,-9.79,;6.55,-10.56,;6.55,-12.1,;7.88,-9.79,;6.55,-7.48,;6.55,-5.94,;7.88,-8.25,;9.21,-7.48,;9.21,-5.94,;10.55,-5.17,;10.55,-3.63,;11.89,-2.88,;13.22,-3.65,;14.56,-2.88,;13.23,-5.19,;10.55,-8.25,;10.55,-9.79,;11.87,-7.47,;13.21,-8.24,;13.21,-9.78,;14.55,-10.55,;14.55,-12.09,;15.88,-12.86,;13.21,-12.86,;14.55,-7.47,;14.55,-5.93,;15.88,-8.24,;17.21,-7.47,;17.21,-5.93,;18.55,-5.16,;18.55,-3.62,;19.88,-5.93,;18.55,-8.24,;18.55,-9.78,;19.88,-7.47,;21.21,-8.24,;21.21,-9.78,;22.55,-10.55,;22.55,-12.09,;23.89,-12.86,;25.22,-12.09,;26.55,-12.86,;25.22,-10.56,;22.55,-7.47,;22.55,-5.93,;23.88,-8.24,;25.22,-7.49,;25.22,-5.94,;23.89,-5.18,;26.55,-5.18,;26.56,-3.64,;27.9,-2.88,;27.91,-1.34,;29.25,-.58,;29.26,.96,;30.58,-1.36,;25.23,-2.85,;23.89,-3.61,;25.25,-1.31,;23.91,-.54,;23.93,.98,;25.27,1.75,;25.27,3.29,;26.6,.98,;22.58,-1.31,;22.58,-2.85,;21.24,-.54,;19.91,-1.31,;18.58,-.54,;17.25,-1.32,;18.58,1,;19.83,1.91,;19.35,3.37,;17.81,3.37,;17.33,1.91,;16.01,1.12,;16.02,-.42,;14.66,1.87,;14.18,3.33,;12.64,3.33,;12.17,1.87,;13.41,.96,;13.41,-.58,;14.75,-1.35,;12.07,-1.36,;10.74,-.59,;9.4,-1.36,;9.4,-2.9,;8.07,-.59,;6.74,-1.36,;6.74,-2.9,;5.4,-.59,;5.4,.95,;4.08,-1.36,;2.75,-.59,;2.75,.95,;1.41,1.72,;1.41,3.26,;.09,4.03,;-1.25,3.26,;-2.58,4.03,;-1.25,1.72,;1.41,-1.36,;.07,-.59,;1.41,-2.9,)|
Show InChI InChI=1S/C123H212N44O34S/c1-19-63(12)96(164-115(196)81(47-62(10)11)163-119(200)97(68(17)169)165-103(184)70(124)36-42-202-18)118(199)143-52-92(175)146-64(13)99(180)148-66(15)102(183)157-82(48-69-50-136-57-145-69)114(195)162-83(49-90(128)173)106(187)141-54-94(177)151-84(56-168)116(197)149-67(16)101(182)153-75(31-34-88(126)171)109(190)160-80(46-61(8)9)113(194)161-79(45-60(6)7)112(193)155-73(27-22-39-139-123(134)135)107(188)156-76(32-35-89(127)172)110(191)159-78(44-59(4)5)111(192)154-72(26-21-38-138-122(132)133)104(185)140-53-93(176)150-74(30-33-87(125)170)108(189)158-77(43-58(2)3)105(186)144-55-95(178)166-40-24-29-86(166)120(201)167-41-23-28-85(167)117(198)142-51-91(174)147-65(14)100(181)152-71(98(129)179)25-20-37-137-121(130)131/h50,57-68,70-86,96-97,168-169H,19-49,51-56,124H2,1-18H3,(H2,125,170)(H2,126,171)(H2,127,172)(H2,128,173)(H2,129,179)(H,136,145)(H,140,185)(H,141,187)(H,142,198)(H,143,199)(H,144,186)(H,146,175)(H,147,174)(H,148,180)(H,149,197)(H,150,176)(H,151,177)(H,152,181)(H,153,182)(H,154,192)(H,155,193)(H,156,188)(H,157,183)(H,158,189)(H,159,191)(H,160,190)(H,161,194)(H,162,195)(H,163,200)(H,164,196)(H,165,184)(H4,130,131,137)(H4,132,133,138)(H4,134,135,139)/t63-,64-,65-,66-,67-,68+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,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 0.220n/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