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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 = 'BDBM50121803'   
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))
BDBM50121803
PNG
(CHEMBL265404 | [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,wD:132.132,156.156,193.195,115.115,46.45,36.36,147.147,4.4,96.96,16.16,26.27,171.173,178.181,182.185,(16.59,-14.26,;16.59,-15.8,;15.25,-16.57,;13.92,-15.8,;15.25,-18.11,;16.59,-18.88,;17.92,-18.11,;17.92,-16.57,;19.26,-18.88,;19.26,-20.42,;17.92,-21.19,;17.92,-22.73,;16.59,-20.42,;20.59,-18.11,;21.92,-18.88,;21.92,-20.42,;23.26,-18.11,;24.59,-18.88,;25.92,-18.11,;25.92,-16.57,;27.27,-18.88,;28.6,-18.11,;27.27,-20.42,;25.92,-21.19,;25.93,-22.73,;24.61,-23.51,;23.26,-16.57,;24.59,-15.8,;21.92,-15.8,;13.92,-18.88,;13.92,-20.42,;12.59,-18.12,;11.26,-18.89,;9.92,-18.12,;9.92,-16.58,;8.59,-18.89,;7.26,-18.12,;7.26,-16.58,;5.92,-18.89,;5.92,-20.43,;4.59,-18.12,;3.25,-18.89,;3.25,-20.43,;1.92,-18.12,;1.92,-16.58,;.58,-18.89,;-.75,-18.12,;-.75,-16.58,;-2.09,-15.81,;-3.31,-16.75,;-4.58,-15.87,;-4.14,-14.4,;-2.6,-14.36,;-2.09,-18.89,;-2.09,-20.43,;-3.42,-18.12,;-4.75,-18.89,;-4.75,-20.43,;-6.09,-21.2,;-7.42,-20.43,;-6.09,-22.74,;-6.09,-18.12,;-6.09,-16.58,;-7.42,-18.89,;-8.75,-18.13,;-8.75,-16.59,;-7.41,-15.82,;-10.08,-15.82,;-10.05,-14.3,;-11.34,-13.5,;-11.3,-11.96,;-8.69,-13.56,;-7.38,-14.36,;-8.65,-12.02,;-7.32,-11.25,;-7.32,-9.71,;-5.98,-12.02,;-5.98,-13.56,;-4.65,-11.25,;-4.66,-9.71,;-6,-8.95,;-6.01,-7.41,;-7.34,-6.65,;-8.66,-7.43,;-7.35,-5.11,;-3.32,-8.94,;-3.34,-7.4,;-1.98,-9.7,;-.65,-8.93,;-.65,-7.39,;.69,-6.62,;.69,-5.08,;2.02,-7.39,;.69,-9.7,;.69,-11.24,;2.02,-8.93,;3.35,-9.7,;3.35,-11.24,;4.69,-12.01,;4.69,-13.55,;6.02,-11.24,;4.69,-8.93,;4.69,-7.39,;6.02,-9.7,;7.35,-8.93,;7.35,-7.39,;8.69,-6.62,;8.69,-5.08,;10.03,-4.33,;11.37,-5.1,;12.7,-4.33,;11.37,-6.64,;8.69,-9.7,;8.69,-11.24,;10.02,-8.92,;11.35,-9.69,;11.35,-11.23,;12.69,-12,;12.69,-13.54,;14.02,-14.31,;11.35,-14.31,;12.69,-8.92,;12.69,-7.38,;14.02,-9.69,;15.35,-8.92,;15.35,-7.38,;16.69,-6.61,;16.69,-5.07,;18.02,-7.38,;16.69,-9.69,;16.69,-11.23,;18.02,-8.92,;19.36,-9.69,;19.36,-11.23,;20.69,-12,;20.69,-13.54,;22.03,-14.31,;23.37,-13.54,;24.7,-14.31,;23.37,-12.01,;20.69,-8.92,;20.69,-7.38,;22.03,-9.69,;23.37,-8.94,;23.37,-7.39,;22.03,-6.63,;24.69,-6.63,;24.71,-5.09,;26.05,-4.33,;26.06,-2.78,;27.4,-2.02,;27.41,-.49,;28.73,-2.81,;23.38,-4.3,;22.04,-5.06,;23.39,-2.76,;22.06,-1.99,;22.07,-.47,;23.41,.3,;23.41,1.84,;24.74,-.47,;20.72,-2.76,;20.72,-4.3,;19.39,-1.99,;18.06,-2.76,;16.73,-1.99,;15.4,-2.77,;16.72,-.45,;17.97,.46,;17.49,1.92,;15.95,1.92,;15.48,.46,;14.15,-.33,;14.17,-1.87,;12.81,.42,;12.33,1.88,;10.79,1.88,;10.31,.42,;11.56,-.49,;11.56,-2.03,;12.89,-2.8,;10.22,-2.81,;8.89,-2.04,;8.89,-.5,;7.55,-2.81,;7.55,-4.35,;6.21,-2.04,;4.88,-2.81,;4.88,-4.35,;3.54,-5.12,;3.54,-2.04,;3.54,-.5,;2.22,-2.81,;.89,-2.04,;.89,-.5,;-.45,.27,;-.45,1.81,;-1.77,2.58,;-3.1,1.81,;-4.44,2.58,;-3.11,.28,;-.45,-2.81,;-1.78,-2.04,;-.45,-4.35,)|
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 0.180n/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