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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)N[C@H](C)C(=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=ZDENYZPMOGXEPB-FCAZEOEASA-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 = 50121810   
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))		BDBM50121810
PNG
(CHEMBL409301 | [D-Ala9]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)N[C@H](C)C(=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:79.79,74.75,68.68,124.124,56.56,41.41,104.104,2.2,8.12,187.189,20.20,88.88,143.144,wD:132.132,157.157,193.195,115.115,46.45,36.36,148.148,4.4,96.96,16.16,26.27,172.174,179.182,(17.68,-16.63,;17.68,-18.17,;16.35,-18.94,;15.01,-18.17,;16.35,-20.48,;17.68,-21.25,;19.01,-20.48,;19.01,-18.94,;20.35,-21.25,;20.35,-22.79,;19.01,-23.56,;19.01,-25.1,;17.68,-22.79,;21.69,-20.48,;23.02,-21.25,;23.02,-22.79,;24.36,-20.48,;25.69,-21.25,;27.02,-20.48,;27.02,-18.94,;28.36,-21.25,;29.69,-20.48,;28.36,-22.79,;27.02,-23.56,;27.03,-25.1,;25.71,-25.88,;24.36,-18.94,;25.69,-18.17,;23.02,-18.17,;15.01,-21.25,;15.01,-22.79,;13.69,-20.49,;12.36,-21.26,;11.02,-20.49,;11.02,-18.95,;9.68,-21.26,;8.35,-20.49,;8.35,-18.95,;7.01,-21.26,;7.01,-22.8,;5.68,-20.49,;4.35,-21.26,;4.35,-22.8,;3.01,-20.49,;3.01,-18.95,;1.68,-21.26,;.35,-20.49,;.35,-18.95,;-.99,-18.18,;-2.21,-19.12,;-3.48,-18.25,;-3.04,-16.77,;-1.51,-16.73,;-.99,-21.26,;-.99,-22.8,;-2.32,-20.49,;-3.66,-21.26,;-3.66,-22.8,;-5,-23.57,;-6.33,-22.8,;-5,-25.11,;-5,-20.49,;-5,-18.95,;-6.33,-21.26,;-7.65,-20.51,;-7.65,-18.96,;-6.32,-18.19,;-8.99,-18.19,;-8.95,-16.68,;-10.25,-15.87,;-10.2,-14.33,;-7.59,-15.93,;-6.28,-16.74,;-7.55,-14.39,;-6.22,-13.62,;-6.22,-12.08,;-4.88,-14.39,;-4.88,-15.93,;-3.55,-13.62,;-3.57,-12.09,;-4.9,-11.33,;-4.91,-9.78,;-6.25,-9.02,;-7.56,-9.81,;-6.25,-7.48,;-2.22,-11.31,;-2.24,-9.77,;-.89,-12.08,;.44,-11.31,;.44,-9.77,;1.78,-9,;1.78,-7.46,;3.11,-9.77,;1.78,-12.08,;1.78,-13.62,;3.12,-11.3,;4.45,-12.07,;4.45,-13.61,;5.79,-14.38,;5.79,-15.92,;7.12,-13.61,;5.79,-11.3,;5.79,-9.76,;7.12,-12.08,;8.45,-11.31,;8.45,-9.77,;9.79,-9,;9.79,-7.46,;11.13,-6.7,;12.46,-7.47,;13.8,-6.7,;12.47,-9.01,;9.79,-12.08,;9.79,-13.62,;11.11,-11.3,;12.45,-12.07,;12.45,-13.61,;13.79,-14.38,;13.79,-15.92,;15.12,-16.69,;12.45,-16.69,;13.79,-11.3,;13.79,-9.76,;15.12,-12.07,;16.45,-11.3,;16.45,-9.76,;17.79,-8.99,;17.79,-7.45,;19.12,-9.76,;17.79,-12.07,;17.79,-13.61,;19.12,-11.3,;20.45,-12.07,;20.45,-13.61,;21.79,-14.38,;21.79,-15.92,;23.13,-16.69,;24.46,-15.92,;25.8,-16.69,;24.46,-14.38,;21.79,-11.3,;21.79,-9.76,;23.12,-12.07,;24.46,-11.31,;25.79,-12.09,;24.46,-9.77,;23.13,-9,;25.79,-9,;25.8,-7.46,;27.14,-6.7,;27.15,-5.16,;28.49,-4.4,;28.51,-2.86,;29.82,-5.18,;24.47,-6.68,;23.13,-7.44,;24.49,-5.14,;23.16,-4.37,;23.17,-2.84,;24.51,-2.07,;24.51,-.53,;25.84,-2.84,;21.82,-5.14,;21.82,-6.68,;20.48,-4.37,;19.15,-5.14,;17.82,-4.37,;16.49,-5.14,;17.82,-2.83,;19.07,-1.91,;18.59,-.45,;17.05,-.45,;16.57,-1.91,;15.25,-2.7,;15.26,-4.24,;13.9,-1.95,;13.42,-.49,;11.89,-.49,;11.41,-1.95,;12.66,-2.86,;12.66,-4.4,;13.99,-5.17,;11.31,-5.18,;9.98,-4.41,;8.64,-5.18,;8.64,-6.72,;7.31,-4.41,;5.98,-5.18,;5.98,-6.72,;4.64,-7.49,;4.64,-4.41,;4.64,-2.87,;3.32,-5.18,;1.99,-4.41,;1.99,-2.87,;.65,-2.1,;.65,-.56,;-.67,.21,;-2.01,-.56,;-3.34,.21,;-2.01,-2.1,;.65,-5.18,;-.69,-4.41,;.65,-6.72,)|
Show InChI InChI=1S/C124H214N44O35S/c1-19-63(12)96(165-115(197)81(47-62(10)11)164-120(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)102(184)158-82(48-69-50-137-57-145-69)114(196)163-83(49-91(129)175)105(187)141-52-93(177)150-84(55-169)116(198)149-67(16)101(183)154-75(31-34-89(127)173)109(191)161-80(46-61(8)9)113(195)162-79(45-60(6)7)112(194)156-73(27-22-39-140-124(135)136)107(189)157-76(32-35-90(128)174)110(192)160-78(44-59(4)5)111(193)155-72(26-21-38-139-123(133)134)106(188)148-66(15)100(182)153-74(30-33-88(126)172)108(190)159-77(43-58(2)3)104(186)144-54-95(179)167-40-24-29-87(167)121(203)168-41-23-28-86(168)118(200)142-53-94(178)151-85(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,141,187)(H,142,200)(H,143,201)(H,144,186)(H,146,176)(H,147,181)(H,148,188)(H,149,198)(H,150,177)(H,151,178)(H,152,199)(H,153,182)(H,154,183)(H,155,193)(H,156,194)(H,157,189)(H,158,184)(H,159,190)(H,160,192)(H,161,191)(H,162,195)(H,163,196)(H,164,202)(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 1.40n/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))		BDBM50121810
PNG
(CHEMBL409301 | [D-Ala9]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)N[C@H](C)C(=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:79.79,74.75,68.68,124.124,56.56,41.41,104.104,2.2,8.12,187.189,20.20,88.88,143.144,wD:132.132,157.157,193.195,115.115,46.45,36.36,148.148,4.4,96.96,16.16,26.27,172.174,179.182,(17.68,-16.63,;17.68,-18.17,;16.35,-18.94,;15.01,-18.17,;16.35,-20.48,;17.68,-21.25,;19.01,-20.48,;19.01,-18.94,;20.35,-21.25,;20.35,-22.79,;19.01,-23.56,;19.01,-25.1,;17.68,-22.79,;21.69,-20.48,;23.02,-21.25,;23.02,-22.79,;24.36,-20.48,;25.69,-21.25,;27.02,-20.48,;27.02,-18.94,;28.36,-21.25,;29.69,-20.48,;28.36,-22.79,;27.02,-23.56,;27.03,-25.1,;25.71,-25.88,;24.36,-18.94,;25.69,-18.17,;23.02,-18.17,;15.01,-21.25,;15.01,-22.79,;13.69,-20.49,;12.36,-21.26,;11.02,-20.49,;11.02,-18.95,;9.68,-21.26,;8.35,-20.49,;8.35,-18.95,;7.01,-21.26,;7.01,-22.8,;5.68,-20.49,;4.35,-21.26,;4.35,-22.8,;3.01,-20.49,;3.01,-18.95,;1.68,-21.26,;.35,-20.49,;.35,-18.95,;-.99,-18.18,;-2.21,-19.12,;-3.48,-18.25,;-3.04,-16.77,;-1.51,-16.73,;-.99,-21.26,;-.99,-22.8,;-2.32,-20.49,;-3.66,-21.26,;-3.66,-22.8,;-5,-23.57,;-6.33,-22.8,;-5,-25.11,;-5,-20.49,;-5,-18.95,;-6.33,-21.26,;-7.65,-20.51,;-7.65,-18.96,;-6.32,-18.19,;-8.99,-18.19,;-8.95,-16.68,;-10.25,-15.87,;-10.2,-14.33,;-7.59,-15.93,;-6.28,-16.74,;-7.55,-14.39,;-6.22,-13.62,;-6.22,-12.08,;-4.88,-14.39,;-4.88,-15.93,;-3.55,-13.62,;-3.57,-12.09,;-4.9,-11.33,;-4.91,-9.78,;-6.25,-9.02,;-7.56,-9.81,;-6.25,-7.48,;-2.22,-11.31,;-2.24,-9.77,;-.89,-12.08,;.44,-11.31,;.44,-9.77,;1.78,-9,;1.78,-7.46,;3.11,-9.77,;1.78,-12.08,;1.78,-13.62,;3.12,-11.3,;4.45,-12.07,;4.45,-13.61,;5.79,-14.38,;5.79,-15.92,;7.12,-13.61,;5.79,-11.3,;5.79,-9.76,;7.12,-12.08,;8.45,-11.31,;8.45,-9.77,;9.79,-9,;9.79,-7.46,;11.13,-6.7,;12.46,-7.47,;13.8,-6.7,;12.47,-9.01,;9.79,-12.08,;9.79,-13.62,;11.11,-11.3,;12.45,-12.07,;12.45,-13.61,;13.79,-14.38,;13.79,-15.92,;15.12,-16.69,;12.45,-16.69,;13.79,-11.3,;13.79,-9.76,;15.12,-12.07,;16.45,-11.3,;16.45,-9.76,;17.79,-8.99,;17.79,-7.45,;19.12,-9.76,;17.79,-12.07,;17.79,-13.61,;19.12,-11.3,;20.45,-12.07,;20.45,-13.61,;21.79,-14.38,;21.79,-15.92,;23.13,-16.69,;24.46,-15.92,;25.8,-16.69,;24.46,-14.38,;21.79,-11.3,;21.79,-9.76,;23.12,-12.07,;24.46,-11.31,;25.79,-12.09,;24.46,-9.77,;23.13,-9,;25.79,-9,;25.8,-7.46,;27.14,-6.7,;27.15,-5.16,;28.49,-4.4,;28.51,-2.86,;29.82,-5.18,;24.47,-6.68,;23.13,-7.44,;24.49,-5.14,;23.16,-4.37,;23.17,-2.84,;24.51,-2.07,;24.51,-.53,;25.84,-2.84,;21.82,-5.14,;21.82,-6.68,;20.48,-4.37,;19.15,-5.14,;17.82,-4.37,;16.49,-5.14,;17.82,-2.83,;19.07,-1.91,;18.59,-.45,;17.05,-.45,;16.57,-1.91,;15.25,-2.7,;15.26,-4.24,;13.9,-1.95,;13.42,-.49,;11.89,-.49,;11.41,-1.95,;12.66,-2.86,;12.66,-4.4,;13.99,-5.17,;11.31,-5.18,;9.98,-4.41,;8.64,-5.18,;8.64,-6.72,;7.31,-4.41,;5.98,-5.18,;5.98,-6.72,;4.64,-7.49,;4.64,-4.41,;4.64,-2.87,;3.32,-5.18,;1.99,-4.41,;1.99,-2.87,;.65,-2.1,;.65,-.56,;-.67,.21,;-2.01,-.56,;-3.34,.21,;-2.01,-2.1,;.65,-5.18,;-.69,-4.41,;.65,-6.72,)|
Show InChI InChI=1S/C124H214N44O35S/c1-19-63(12)96(165-115(197)81(47-62(10)11)164-120(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)102(184)158-82(48-69-50-137-57-145-69)114(196)163-83(49-91(129)175)105(187)141-52-93(177)150-84(55-169)116(198)149-67(16)101(183)154-75(31-34-89(127)173)109(191)161-80(46-61(8)9)113(195)162-79(45-60(6)7)112(194)156-73(27-22-39-140-124(135)136)107(189)157-76(32-35-90(128)174)110(192)160-78(44-59(4)5)111(193)155-72(26-21-38-139-123(133)134)106(188)148-66(15)100(182)153-74(30-33-88(126)172)108(190)159-77(43-58(2)3)104(186)144-54-95(179)167-40-24-29-87(167)121(203)168-41-23-28-86(168)118(200)142-53-94(178)151-85(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,141,187)(H,142,200)(H,143,201)(H,144,186)(H,146,176)(H,147,181)(H,148,188)(H,149,198)(H,150,177)(H,151,178)(H,152,199)(H,153,182)(H,154,183)(H,155,193)(H,156,194)(H,157,189)(H,158,184)(H,159,190)(H,160,192)(H,161,191)(H,162,195)(H,163,196)(H,164,202)(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 0.130n/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