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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 = 'BDBM50121779'   
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))
BDBM50121779
PNG
(CHEMBL275281 | [D-Met28]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](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:79.79,74.75,68.68,124.124,56.56,41.41,104.104,2.2,8.12,186.188,88.88,wD:132.132,156.156,192.194,115.115,46.45,36.36,147.147,4.4,96.96,16.16,26.27,20.20,171.173,178.181,(18.08,-19.43,;18.08,-20.97,;16.75,-21.74,;15.41,-20.97,;16.75,-23.28,;18.08,-24.05,;19.41,-23.28,;19.41,-21.74,;20.75,-24.05,;20.75,-25.59,;19.41,-26.36,;19.41,-27.9,;18.08,-25.59,;22.08,-23.28,;23.42,-24.05,;23.42,-25.59,;24.76,-23.28,;26.09,-24.05,;27.42,-23.28,;27.42,-21.74,;28.76,-24.05,;30.09,-23.28,;28.76,-25.59,;27.42,-26.36,;27.43,-27.9,;26.11,-28.68,;24.76,-21.74,;26.09,-20.97,;23.42,-20.97,;15.41,-24.05,;15.41,-25.59,;14.09,-23.29,;12.76,-24.06,;11.42,-23.29,;11.42,-21.75,;10.08,-24.06,;8.75,-23.29,;8.75,-21.75,;7.41,-24.06,;7.41,-25.6,;6.08,-23.29,;4.75,-24.06,;4.75,-25.6,;3.41,-23.29,;3.41,-21.75,;2.08,-24.06,;.75,-23.29,;.75,-21.75,;-.59,-20.98,;-1.82,-21.92,;-3.08,-21.05,;-2.65,-19.57,;-1.11,-19.53,;-.59,-24.06,;-.59,-25.6,;-1.93,-23.29,;-3.26,-24.06,;-3.26,-25.6,;-4.6,-26.37,;-5.93,-25.6,;-4.6,-27.91,;-4.6,-23.29,;-4.6,-21.75,;-5.93,-24.06,;-7.25,-23.31,;-7.25,-21.76,;-5.92,-20.99,;-8.59,-20.99,;-8.56,-19.48,;-9.85,-18.67,;-9.81,-17.13,;-7.19,-18.73,;-5.88,-19.54,;-7.16,-17.19,;-5.83,-16.42,;-5.83,-14.88,;-4.49,-17.19,;-4.49,-18.73,;-3.15,-16.42,;-3.17,-14.88,;-4.51,-14.12,;-4.52,-12.58,;-5.85,-11.82,;-7.16,-12.61,;-5.86,-10.28,;-1.82,-14.11,;-1.84,-12.57,;-.49,-14.87,;.84,-14.1,;.84,-12.56,;2.18,-11.79,;2.18,-10.25,;3.51,-12.56,;2.18,-14.87,;2.18,-16.41,;3.51,-14.1,;4.84,-14.87,;4.84,-16.41,;6.18,-17.18,;6.18,-18.72,;7.51,-16.41,;6.18,-14.1,;6.18,-12.56,;7.52,-14.87,;8.85,-14.1,;8.85,-12.56,;10.19,-11.79,;10.19,-10.25,;11.53,-9.5,;12.86,-10.27,;14.19,-9.5,;12.86,-11.81,;10.19,-14.87,;10.19,-16.41,;11.51,-14.09,;12.84,-14.87,;12.84,-16.4,;14.18,-17.17,;14.18,-18.71,;15.51,-19.48,;12.84,-19.48,;14.18,-14.09,;14.18,-12.56,;15.52,-14.87,;16.85,-14.1,;16.85,-12.56,;18.19,-11.79,;18.19,-10.25,;19.52,-12.56,;18.19,-14.87,;18.19,-16.41,;19.52,-14.09,;20.85,-14.87,;20.85,-16.4,;22.19,-17.17,;22.19,-18.71,;23.53,-19.48,;24.86,-18.72,;26.19,-19.49,;24.86,-17.18,;22.19,-14.09,;22.19,-12.56,;23.52,-14.87,;24.86,-14.11,;24.86,-12.57,;23.53,-11.8,;26.19,-11.8,;26.2,-10.26,;27.54,-9.5,;27.55,-7.96,;28.89,-7.2,;28.9,-5.66,;30.22,-7.98,;24.87,-9.48,;23.53,-10.24,;24.88,-7.94,;23.55,-7.17,;23.57,-5.64,;24.91,-4.87,;24.91,-3.33,;26.24,-5.64,;22.21,-7.94,;22.21,-9.48,;20.88,-7.16,;19.55,-7.93,;18.22,-7.17,;16.89,-7.94,;18.22,-5.63,;19.47,-4.71,;18.99,-3.25,;17.45,-3.25,;16.97,-4.71,;15.64,-5.5,;15.66,-7.04,;14.3,-4.75,;13.82,-3.29,;12.28,-3.29,;11.81,-4.75,;13.05,-5.66,;13.05,-7.2,;14.39,-7.97,;11.71,-7.98,;10.38,-7.21,;9.04,-7.98,;9.04,-9.52,;7.71,-7.21,;6.38,-7.98,;6.38,-9.52,;5.04,-10.29,;5.04,-7.21,;5.04,-5.67,;3.71,-7.98,;2.38,-7.21,;2.38,-5.67,;1.04,-4.9,;1.04,-3.36,;-.27,-2.59,;-1.61,-3.36,;-2.94,-2.59,;-1.61,-4.9,;1.04,-7.98,;-.29,-7.21,;1.04,-9.52,)|
Show InChI InChI=1S/C123H212N44O35S/c1-18-63(12)96(164-114(196)80(46-62(10)11)163-119(201)97(67(16)170)165-102(184)69(124)35-41-203-17)118(200)143-50-91(175)146-64(13)99(181)147-65(14)101(183)157-81(47-68-49-136-57-145-68)113(195)162-82(48-90(128)174)105(187)141-52-93(177)150-83(55-168)115(197)148-66(15)100(182)153-74(30-33-88(126)172)108(190)160-79(45-61(8)9)112(194)161-78(44-60(6)7)111(193)155-72(26-21-38-139-123(134)135)106(188)156-75(31-34-89(127)173)109(191)159-77(43-59(4)5)110(192)154-71(25-20-37-138-122(132)133)103(185)140-51-92(176)149-73(29-32-87(125)171)107(189)158-76(42-58(2)3)104(186)144-54-95(179)166-39-23-28-86(166)120(202)167-40-22-27-85(167)117(199)142-53-94(178)151-84(56-169)116(198)152-70(98(129)180)24-19-36-137-121(130)131/h49,57-67,69-86,96-97,168-170H,18-48,50-56,124H2,1-17H3,(H2,125,171)(H2,126,172)(H2,127,173)(H2,128,174)(H2,129,180)(H,136,145)(H,140,185)(H,141,187)(H,142,199)(H,143,200)(H,144,186)(H,146,175)(H,147,181)(H,148,197)(H,149,176)(H,150,177)(H,151,178)(H,152,198)(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,163,201)(H,164,196)(H,165,184)(H4,130,131,137)(H4,132,133,138)(H4,134,135,139)/t63-,64-,65-,66-,67+,69+,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>290n/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