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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 = 'BDBM50121811'   
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))
BDBM50121811
PNG
(CHEMBL440060 | [Ala18]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](C)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](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:78.78,73.74,68.69,123.123,56.56,41.41,103.103,2.2,8.12,185.187,20.20,87.87,wD:131.131,155.155,191.193,114.114,46.45,36.36,146.146,4.4,95.95,16.16,26.27,170.172,177.180,(18.89,-13.52,;18.89,-15.06,;17.55,-15.83,;16.22,-15.06,;17.55,-17.37,;18.89,-18.14,;20.22,-17.36,;20.22,-15.82,;21.56,-18.13,;21.56,-19.67,;20.22,-20.44,;20.22,-21.98,;18.89,-19.67,;22.89,-17.36,;24.22,-18.14,;24.22,-19.68,;25.56,-17.37,;26.89,-18.14,;28.22,-17.36,;28.22,-15.82,;29.56,-18.13,;30.9,-17.36,;29.56,-19.67,;28.22,-20.44,;28.23,-21.98,;26.91,-22.76,;25.56,-15.83,;26.89,-15.06,;24.22,-15.06,;16.22,-18.14,;16.22,-19.68,;14.89,-17.37,;13.56,-18.14,;12.22,-17.37,;12.22,-15.83,;10.89,-18.14,;9.56,-17.37,;9.56,-15.83,;8.22,-18.14,;8.22,-19.68,;6.89,-17.37,;5.56,-18.14,;5.56,-19.68,;4.22,-17.37,;4.22,-15.83,;2.88,-18.14,;1.55,-17.37,;1.55,-15.83,;.21,-15.07,;-1.01,-16.01,;-2.28,-15.13,;-1.84,-13.66,;-.3,-13.62,;.21,-18.14,;.21,-19.68,;-1.12,-17.37,;-2.45,-18.14,;-2.45,-19.68,;-3.79,-20.45,;-5.12,-19.68,;-3.79,-21.99,;-3.79,-17.37,;-3.79,-15.83,;-5.12,-18.14,;-6.45,-17.39,;-6.45,-15.84,;-5.11,-15.08,;-7.78,-15.07,;-7.75,-13.56,;-9.04,-12.75,;-6.39,-12.81,;-5.08,-13.62,;-6.35,-11.28,;-5.02,-10.51,;-5.02,-8.97,;-3.68,-11.28,;-3.68,-12.82,;-2.35,-10.51,;-2.36,-8.97,;-3.7,-8.21,;-3.71,-6.66,;-5.04,-5.91,;-6.36,-6.69,;-5.05,-4.36,;-1.02,-8.19,;-1.04,-6.65,;.32,-8.96,;1.65,-8.19,;1.65,-6.65,;2.99,-5.88,;2.99,-4.34,;4.32,-6.65,;2.99,-8.96,;2.99,-10.5,;4.32,-8.19,;5.65,-8.96,;5.65,-10.5,;6.99,-11.27,;6.99,-12.81,;8.32,-10.5,;6.99,-8.19,;6.99,-6.65,;8.32,-8.96,;9.65,-8.19,;9.65,-6.65,;10.99,-5.88,;10.99,-4.34,;12.33,-3.59,;13.67,-4.36,;15,-3.59,;13.67,-5.89,;10.99,-8.96,;10.99,-10.5,;12.32,-8.18,;13.65,-8.95,;13.65,-10.49,;14.99,-11.26,;14.99,-12.8,;16.32,-13.57,;13.65,-13.57,;14.99,-8.18,;14.99,-6.64,;16.32,-8.95,;17.65,-8.18,;17.65,-6.64,;18.99,-5.87,;18.99,-4.33,;20.32,-6.64,;18.99,-8.95,;18.99,-10.49,;20.32,-8.18,;21.66,-8.95,;21.66,-10.49,;22.99,-11.26,;22.99,-12.8,;24.33,-13.57,;25.67,-12.8,;27,-13.57,;25.67,-11.26,;22.99,-8.18,;22.99,-6.64,;24.33,-8.95,;25.66,-8.2,;25.67,-6.65,;24.33,-5.88,;26.99,-5.88,;27.01,-4.35,;28.35,-3.59,;28.35,-2.04,;29.69,-1.28,;29.71,.25,;31.02,-2.07,;25.68,-3.56,;24.34,-4.32,;25.69,-2.02,;24.36,-1.25,;24.37,.27,;25.71,1.04,;25.71,2.58,;27.04,.27,;23.02,-2.02,;23.02,-3.56,;21.69,-1.25,;20.36,-2.02,;19.03,-1.25,;17.7,-2.03,;19.02,.29,;20.27,1.2,;19.79,2.66,;18.25,2.66,;17.78,1.2,;16.45,.42,;16.47,-1.12,;15.11,1.17,;14.63,2.63,;13.09,2.63,;12.61,1.17,;13.86,.25,;13.86,-1.29,;15.19,-2.06,;12.52,-2.07,;11.19,-1.3,;9.85,-2.07,;9.85,-3.6,;8.51,-1.3,;7.18,-2.07,;7.18,-3.6,;5.84,-4.37,;5.84,-1.3,;5.84,.24,;4.52,-2.07,;3.19,-1.3,;3.19,.24,;1.85,1.01,;1.85,2.55,;.53,3.32,;-.8,2.56,;-2.14,3.33,;-.81,1.02,;1.85,-2.07,;.52,-1.29,;1.85,-3.6,)|
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)147-65(14)100(181)149-67(16)102(183)157-82(48-69-50-136-57-145-69)114(195)162-83(49-90(128)173)106(187)141-51-91(174)146-64(13)99(180)148-66(15)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)142-54-94(177)151-84(56-168)116(197)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,146,174)(H,147,175)(H,148,180)(H,149,181)(H,150,176)(H,151,177)(H,152,197)(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 1.60n/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