BindingDB logo
myBDB logout

null

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](C)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

InChI Key: InChIKey=AGRAVHRCRALSGV-VUJJBATKSA-N

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50121784   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50121784
PNG
(CHEMBL266409 | [Ala12]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](C)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:79.79,74.75,68.68,120.120,56.56,41.41,104.104,2.2,8.12,182.184,88.88,20.20,wD:128.128,152.152,46.45,115.116,188.190,36.36,4.4,143.143,96.96,16.16,26.27,167.169,174.177,(18.35,-18.06,;18.35,-19.6,;17.02,-20.37,;15.68,-19.6,;17.02,-21.91,;18.35,-22.68,;19.68,-21.91,;19.68,-20.37,;21.02,-22.68,;21.02,-24.22,;19.68,-24.99,;19.68,-26.53,;18.35,-24.22,;22.36,-21.91,;23.69,-22.68,;23.69,-24.22,;25.03,-21.91,;26.36,-22.68,;27.69,-21.91,;27.69,-20.37,;29.03,-22.68,;30.36,-21.91,;29.03,-24.22,;27.69,-24.99,;27.7,-26.53,;26.38,-27.31,;25.03,-20.37,;26.36,-19.6,;23.69,-19.6,;15.68,-22.68,;15.68,-24.22,;14.36,-21.92,;13.03,-22.69,;11.69,-21.92,;11.69,-20.38,;10.35,-22.69,;9.02,-21.92,;9.02,-20.38,;7.68,-22.69,;7.68,-24.23,;6.35,-21.92,;5.02,-22.69,;5.02,-24.23,;3.68,-21.92,;3.68,-20.38,;2.35,-22.69,;1.02,-21.92,;1.02,-20.38,;-.32,-19.61,;-1.54,-20.55,;-2.81,-19.68,;-2.37,-18.2,;-.84,-18.16,;-.32,-22.69,;-.32,-24.23,;-1.65,-21.92,;-2.98,-22.69,;-2.98,-24.23,;-4.32,-25,;-5.66,-24.23,;-4.32,-26.54,;-4.32,-21.92,;-4.32,-20.38,;-5.66,-22.69,;-6.98,-21.94,;-6.98,-20.39,;-5.65,-19.62,;-8.32,-19.62,;-8.28,-18.11,;-9.57,-17.3,;-9.53,-15.76,;-6.92,-17.36,;-5.61,-18.17,;-6.88,-15.83,;-5.55,-15.06,;-5.55,-13.52,;-4.21,-15.83,;-4.21,-17.37,;-2.88,-15.05,;-2.9,-13.52,;-4.23,-12.76,;-4.24,-11.21,;-5.58,-10.45,;-6.89,-11.24,;-5.58,-8.91,;-1.55,-12.74,;-1.57,-11.2,;-.22,-13.51,;1.11,-12.74,;1.11,-11.2,;2.45,-10.43,;2.45,-8.89,;3.78,-11.2,;2.45,-13.51,;2.45,-15.05,;3.79,-12.73,;5.12,-13.5,;5.12,-15.04,;6.46,-15.81,;6.46,-17.35,;7.79,-15.04,;6.46,-12.73,;6.46,-11.19,;7.79,-13.51,;9.12,-12.74,;9.12,-11.2,;10.46,-10.43,;10.46,-8.89,;11.8,-8.13,;13.13,-8.9,;14.47,-8.13,;13.14,-10.44,;10.46,-13.51,;10.46,-15.05,;11.79,-12.73,;13.12,-13.5,;13.12,-15.04,;14.46,-12.73,;14.46,-11.19,;15.79,-13.5,;17.12,-12.73,;17.12,-11.19,;18.46,-10.42,;18.46,-8.88,;19.79,-11.19,;18.46,-13.5,;18.46,-15.04,;19.79,-12.73,;21.12,-13.5,;21.12,-15.04,;22.46,-15.81,;22.46,-17.35,;23.8,-18.12,;25.13,-17.35,;26.47,-18.12,;25.13,-15.81,;22.46,-12.73,;22.46,-11.19,;23.79,-13.5,;25.13,-12.74,;25.13,-11.2,;23.8,-10.43,;26.46,-10.43,;26.47,-8.89,;27.81,-8.13,;27.82,-6.59,;29.16,-5.83,;29.18,-4.29,;30.49,-6.61,;25.14,-8.11,;23.8,-8.87,;25.16,-6.57,;23.83,-5.8,;23.84,-4.27,;25.18,-3.5,;25.18,-1.96,;26.51,-4.27,;22.49,-6.57,;22.49,-8.11,;21.15,-5.8,;19.82,-6.57,;18.49,-5.8,;17.16,-6.57,;18.49,-4.26,;19.74,-3.34,;19.26,-1.88,;17.72,-1.88,;17.24,-3.34,;15.92,-4.13,;15.93,-5.67,;14.57,-3.38,;14.1,-1.92,;12.56,-1.92,;12.08,-3.38,;13.33,-4.29,;13.33,-5.83,;14.66,-6.6,;11.98,-6.61,;10.65,-5.84,;9.31,-6.61,;9.31,-8.15,;7.98,-5.84,;6.65,-6.61,;6.65,-8.15,;5.31,-8.92,;5.31,-5.84,;5.31,-4.3,;3.99,-6.61,;2.66,-5.84,;2.66,-4.3,;1.32,-3.53,;1.32,-1.99,;-0,-1.22,;-1.34,-1.99,;-2.67,-1.22,;-1.34,-3.53,;1.32,-6.61,;-.02,-5.84,;1.32,-8.15,)|
Show InChI InChI=1S/C121H209N43O34S/c1-19-62(12)94(161-112(192)79(45-61(10)11)160-117(197)95(67(17)167)162-101(181)69(122)34-40-199-18)116(196)140-49-89(171)143-63(13)97(177)144-64(14)99(179)155-80(46-68-48-133-56-142-68)111(191)159-81(47-88(125)170)104(184)138-51-91(173)148-82(54-165)113(193)146-65(15)98(178)151-74(31-33-87(124)169)107(187)157-78(44-60(8)9)110(190)158-77(43-59(6)7)109(189)153-72(27-22-37-136-121(131)132)105(185)145-66(16)100(180)154-76(42-58(4)5)108(188)152-71(26-21-36-135-120(129)130)102(182)137-50-90(172)147-73(30-32-86(123)168)106(186)156-75(41-57(2)3)103(183)141-53-93(175)163-38-24-29-85(163)118(198)164-39-23-28-84(164)115(195)139-52-92(174)149-83(55-166)114(194)150-70(96(126)176)25-20-35-134-119(127)128/h48,56-67,69-85,94-95,165-167H,19-47,49-55,122H2,1-18H3,(H2,123,168)(H2,124,169)(H2,125,170)(H2,126,176)(H,133,142)(H,137,182)(H,138,184)(H,139,195)(H,140,196)(H,141,183)(H,143,171)(H,144,177)(H,145,185)(H,146,193)(H,147,172)(H,148,173)(H,149,174)(H,150,194)(H,151,178)(H,152,188)(H,153,189)(H,154,180)(H,155,179)(H,156,186)(H,157,187)(H,158,190)(H,159,191)(H,160,197)(H,161,192)(H,162,181)(H4,127,128,134)(H4,129,130,135)(H4,131,132,136)/t62-,63-,64-,65-,66-,67+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,94-,95-/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 3.40n/an/an/an/a



Banyu Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Agonist activity against human orexin 1 receptor; EC50; nM

Bioorg Med Chem Lett 13: 111-3 (2002)


BindingDB Entry DOI: 10.7270/Q2HD7V0D
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50121784
PNG
(CHEMBL266409 | [Ala12]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](C)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:79.79,74.75,68.68,120.120,56.56,41.41,104.104,2.2,8.12,182.184,88.88,20.20,wD:128.128,152.152,46.45,115.116,188.190,36.36,4.4,143.143,96.96,16.16,26.27,167.169,174.177,(18.35,-18.06,;18.35,-19.6,;17.02,-20.37,;15.68,-19.6,;17.02,-21.91,;18.35,-22.68,;19.68,-21.91,;19.68,-20.37,;21.02,-22.68,;21.02,-24.22,;19.68,-24.99,;19.68,-26.53,;18.35,-24.22,;22.36,-21.91,;23.69,-22.68,;23.69,-24.22,;25.03,-21.91,;26.36,-22.68,;27.69,-21.91,;27.69,-20.37,;29.03,-22.68,;30.36,-21.91,;29.03,-24.22,;27.69,-24.99,;27.7,-26.53,;26.38,-27.31,;25.03,-20.37,;26.36,-19.6,;23.69,-19.6,;15.68,-22.68,;15.68,-24.22,;14.36,-21.92,;13.03,-22.69,;11.69,-21.92,;11.69,-20.38,;10.35,-22.69,;9.02,-21.92,;9.02,-20.38,;7.68,-22.69,;7.68,-24.23,;6.35,-21.92,;5.02,-22.69,;5.02,-24.23,;3.68,-21.92,;3.68,-20.38,;2.35,-22.69,;1.02,-21.92,;1.02,-20.38,;-.32,-19.61,;-1.54,-20.55,;-2.81,-19.68,;-2.37,-18.2,;-.84,-18.16,;-.32,-22.69,;-.32,-24.23,;-1.65,-21.92,;-2.98,-22.69,;-2.98,-24.23,;-4.32,-25,;-5.66,-24.23,;-4.32,-26.54,;-4.32,-21.92,;-4.32,-20.38,;-5.66,-22.69,;-6.98,-21.94,;-6.98,-20.39,;-5.65,-19.62,;-8.32,-19.62,;-8.28,-18.11,;-9.57,-17.3,;-9.53,-15.76,;-6.92,-17.36,;-5.61,-18.17,;-6.88,-15.83,;-5.55,-15.06,;-5.55,-13.52,;-4.21,-15.83,;-4.21,-17.37,;-2.88,-15.05,;-2.9,-13.52,;-4.23,-12.76,;-4.24,-11.21,;-5.58,-10.45,;-6.89,-11.24,;-5.58,-8.91,;-1.55,-12.74,;-1.57,-11.2,;-.22,-13.51,;1.11,-12.74,;1.11,-11.2,;2.45,-10.43,;2.45,-8.89,;3.78,-11.2,;2.45,-13.51,;2.45,-15.05,;3.79,-12.73,;5.12,-13.5,;5.12,-15.04,;6.46,-15.81,;6.46,-17.35,;7.79,-15.04,;6.46,-12.73,;6.46,-11.19,;7.79,-13.51,;9.12,-12.74,;9.12,-11.2,;10.46,-10.43,;10.46,-8.89,;11.8,-8.13,;13.13,-8.9,;14.47,-8.13,;13.14,-10.44,;10.46,-13.51,;10.46,-15.05,;11.79,-12.73,;13.12,-13.5,;13.12,-15.04,;14.46,-12.73,;14.46,-11.19,;15.79,-13.5,;17.12,-12.73,;17.12,-11.19,;18.46,-10.42,;18.46,-8.88,;19.79,-11.19,;18.46,-13.5,;18.46,-15.04,;19.79,-12.73,;21.12,-13.5,;21.12,-15.04,;22.46,-15.81,;22.46,-17.35,;23.8,-18.12,;25.13,-17.35,;26.47,-18.12,;25.13,-15.81,;22.46,-12.73,;22.46,-11.19,;23.79,-13.5,;25.13,-12.74,;25.13,-11.2,;23.8,-10.43,;26.46,-10.43,;26.47,-8.89,;27.81,-8.13,;27.82,-6.59,;29.16,-5.83,;29.18,-4.29,;30.49,-6.61,;25.14,-8.11,;23.8,-8.87,;25.16,-6.57,;23.83,-5.8,;23.84,-4.27,;25.18,-3.5,;25.18,-1.96,;26.51,-4.27,;22.49,-6.57,;22.49,-8.11,;21.15,-5.8,;19.82,-6.57,;18.49,-5.8,;17.16,-6.57,;18.49,-4.26,;19.74,-3.34,;19.26,-1.88,;17.72,-1.88,;17.24,-3.34,;15.92,-4.13,;15.93,-5.67,;14.57,-3.38,;14.1,-1.92,;12.56,-1.92,;12.08,-3.38,;13.33,-4.29,;13.33,-5.83,;14.66,-6.6,;11.98,-6.61,;10.65,-5.84,;9.31,-6.61,;9.31,-8.15,;7.98,-5.84,;6.65,-6.61,;6.65,-8.15,;5.31,-8.92,;5.31,-5.84,;5.31,-4.3,;3.99,-6.61,;2.66,-5.84,;2.66,-4.3,;1.32,-3.53,;1.32,-1.99,;-0,-1.22,;-1.34,-1.99,;-2.67,-1.22,;-1.34,-3.53,;1.32,-6.61,;-.02,-5.84,;1.32,-8.15,)|
Show InChI InChI=1S/C121H209N43O34S/c1-19-62(12)94(161-112(192)79(45-61(10)11)160-117(197)95(67(17)167)162-101(181)69(122)34-40-199-18)116(196)140-49-89(171)143-63(13)97(177)144-64(14)99(179)155-80(46-68-48-133-56-142-68)111(191)159-81(47-88(125)170)104(184)138-51-91(173)148-82(54-165)113(193)146-65(15)98(178)151-74(31-33-87(124)169)107(187)157-78(44-60(8)9)110(190)158-77(43-59(6)7)109(189)153-72(27-22-37-136-121(131)132)105(185)145-66(16)100(180)154-76(42-58(4)5)108(188)152-71(26-21-36-135-120(129)130)102(182)137-50-90(172)147-73(30-32-86(123)168)106(186)156-75(41-57(2)3)103(183)141-53-93(175)163-38-24-29-85(163)118(198)164-39-23-28-84(164)115(195)139-52-92(174)149-83(55-166)114(194)150-70(96(126)176)25-20-35-134-119(127)128/h48,56-67,69-85,94-95,165-167H,19-47,49-55,122H2,1-18H3,(H2,123,168)(H2,124,169)(H2,125,170)(H2,126,176)(H,133,142)(H,137,182)(H,138,184)(H,139,195)(H,140,196)(H,141,183)(H,143,171)(H,144,177)(H,145,185)(H,146,193)(H,147,172)(H,148,173)(H,149,174)(H,150,194)(H,151,178)(H,152,188)(H,153,189)(H,154,180)(H,155,179)(H,156,186)(H,157,187)(H,158,190)(H,159,191)(H,160,197)(H,161,192)(H,162,181)(H4,127,128,134)(H4,129,130,135)(H4,131,132,136)/t62-,63-,64-,65-,66-,67+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,94-,95-/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 0.230n/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