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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)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=OHOWSYIKESXDMN-OQBYAZJDSA-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 = 50121774   
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 receptor type 2


(Homo sapiens (Human))		BDBM50121774
PNG
(CHEMBL264343 | [D-Leu11]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:79.79,74.75,68.68,56.56,41.41,104.104,2.2,8.12,186.188,88.88,20.20,wD:132.132,124.124,156.156,115.115,46.45,192.194,36.36,4.4,147.147,96.96,16.16,26.27,171.173,178.181,(18.29,-16.43,;18.29,-17.97,;16.96,-18.74,;15.62,-17.97,;16.96,-20.28,;18.29,-21.05,;19.62,-20.28,;19.62,-18.74,;20.96,-21.05,;20.96,-22.59,;19.62,-23.36,;19.62,-24.9,;18.29,-22.59,;22.29,-20.28,;23.62,-21.05,;23.62,-22.59,;24.96,-20.28,;26.29,-21.05,;27.63,-20.28,;27.63,-18.74,;28.97,-21.05,;30.3,-20.28,;28.97,-22.59,;27.63,-23.36,;27.64,-24.9,;26.31,-25.68,;24.96,-18.74,;26.29,-17.97,;23.62,-17.97,;15.62,-21.05,;15.62,-22.59,;14.29,-20.29,;12.96,-21.06,;11.62,-20.29,;11.62,-18.75,;10.29,-21.06,;8.96,-20.29,;8.96,-18.75,;7.62,-21.06,;7.62,-22.6,;6.29,-20.29,;4.96,-21.06,;4.96,-22.6,;3.62,-20.29,;3.62,-18.75,;2.29,-21.06,;.95,-20.29,;.95,-18.75,;-.38,-17.98,;-1.61,-18.92,;-2.87,-18.05,;-2.44,-16.57,;-.9,-16.53,;-.39,-21.06,;-.39,-22.6,;-1.72,-20.29,;-3.05,-21.06,;-3.05,-22.6,;-4.39,-23.37,;-5.72,-22.6,;-4.39,-24.91,;-4.39,-20.29,;-4.39,-18.75,;-5.72,-21.06,;-7.04,-20.31,;-7.05,-18.76,;-5.71,-17.99,;-8.38,-17.99,;-8.35,-16.48,;-9.64,-15.67,;-9.6,-14.13,;-6.99,-15.73,;-5.68,-16.54,;-6.95,-14.19,;-5.62,-13.42,;-5.62,-11.88,;-4.28,-14.19,;-4.28,-15.73,;-2.94,-13.42,;-2.96,-11.89,;-4.3,-11.13,;-4.31,-9.58,;-5.64,-8.82,;-6.96,-9.61,;-5.65,-7.28,;-1.62,-11.11,;-1.64,-9.57,;-.28,-11.88,;1.05,-11.11,;1.05,-9.57,;2.39,-8.8,;2.39,-7.26,;3.72,-9.57,;2.39,-11.88,;2.39,-13.42,;3.72,-11.1,;5.05,-11.87,;5.05,-13.41,;6.39,-14.18,;6.39,-15.72,;7.72,-13.41,;6.39,-11.1,;6.39,-9.56,;7.73,-11.88,;9.06,-11.11,;9.06,-9.57,;10.4,-8.8,;10.4,-7.26,;11.74,-6.5,;13.07,-7.27,;14.4,-6.5,;13.07,-8.81,;10.4,-11.88,;10.4,-13.42,;11.72,-11.1,;13.05,-11.87,;13.05,-13.41,;14.39,-14.18,;14.39,-15.72,;15.72,-16.49,;13.05,-16.49,;14.39,-11.1,;14.39,-9.56,;15.72,-11.87,;17.06,-11.1,;17.06,-9.56,;18.39,-8.79,;18.39,-7.25,;19.73,-9.56,;18.39,-11.87,;18.39,-13.41,;19.73,-11.1,;21.06,-11.87,;21.06,-13.41,;22.4,-14.18,;22.4,-15.72,;23.73,-16.49,;25.07,-15.72,;26.4,-16.49,;25.07,-14.18,;22.4,-11.1,;22.4,-9.56,;23.73,-11.87,;25.07,-11.11,;25.07,-9.57,;23.74,-8.8,;26.4,-8.8,;26.41,-7.26,;27.75,-6.5,;27.76,-4.96,;29.1,-4.2,;29.11,-2.66,;30.43,-4.98,;25.08,-6.48,;23.74,-7.24,;25.09,-4.94,;23.76,-4.17,;23.78,-2.64,;25.12,-1.87,;25.12,-.33,;26.45,-2.64,;22.42,-4.94,;22.42,-6.48,;21.09,-4.17,;19.76,-4.94,;18.43,-4.17,;17.1,-4.94,;18.43,-2.63,;19.67,-1.71,;19.2,-.25,;17.66,-.25,;17.18,-1.71,;15.85,-2.5,;15.87,-4.04,;14.51,-1.75,;14.03,-.29,;12.49,-.29,;12.01,-1.75,;13.26,-2.66,;13.26,-4.2,;14.6,-4.97,;11.92,-4.98,;10.59,-4.21,;9.25,-4.98,;9.25,-6.52,;7.92,-4.21,;6.59,-4.98,;6.59,-6.52,;5.25,-7.29,;5.25,-4.21,;5.25,-2.67,;3.92,-4.98,;2.59,-4.21,;2.59,-2.67,;1.25,-1.9,;1.25,-.36,;-.07,.41,;-1.4,-.36,;-2.73,.41,;-1.4,-1.9,;1.25,-4.98,;-.08,-4.21,;1.25,-6.52,)|
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 0.600n/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
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50121774
PNG
(CHEMBL264343 | [D-Leu11]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:79.79,74.75,68.68,56.56,41.41,104.104,2.2,8.12,186.188,88.88,20.20,wD:132.132,124.124,156.156,115.115,46.45,192.194,36.36,4.4,147.147,96.96,16.16,26.27,171.173,178.181,(18.29,-16.43,;18.29,-17.97,;16.96,-18.74,;15.62,-17.97,;16.96,-20.28,;18.29,-21.05,;19.62,-20.28,;19.62,-18.74,;20.96,-21.05,;20.96,-22.59,;19.62,-23.36,;19.62,-24.9,;18.29,-22.59,;22.29,-20.28,;23.62,-21.05,;23.62,-22.59,;24.96,-20.28,;26.29,-21.05,;27.63,-20.28,;27.63,-18.74,;28.97,-21.05,;30.3,-20.28,;28.97,-22.59,;27.63,-23.36,;27.64,-24.9,;26.31,-25.68,;24.96,-18.74,;26.29,-17.97,;23.62,-17.97,;15.62,-21.05,;15.62,-22.59,;14.29,-20.29,;12.96,-21.06,;11.62,-20.29,;11.62,-18.75,;10.29,-21.06,;8.96,-20.29,;8.96,-18.75,;7.62,-21.06,;7.62,-22.6,;6.29,-20.29,;4.96,-21.06,;4.96,-22.6,;3.62,-20.29,;3.62,-18.75,;2.29,-21.06,;.95,-20.29,;.95,-18.75,;-.38,-17.98,;-1.61,-18.92,;-2.87,-18.05,;-2.44,-16.57,;-.9,-16.53,;-.39,-21.06,;-.39,-22.6,;-1.72,-20.29,;-3.05,-21.06,;-3.05,-22.6,;-4.39,-23.37,;-5.72,-22.6,;-4.39,-24.91,;-4.39,-20.29,;-4.39,-18.75,;-5.72,-21.06,;-7.04,-20.31,;-7.05,-18.76,;-5.71,-17.99,;-8.38,-17.99,;-8.35,-16.48,;-9.64,-15.67,;-9.6,-14.13,;-6.99,-15.73,;-5.68,-16.54,;-6.95,-14.19,;-5.62,-13.42,;-5.62,-11.88,;-4.28,-14.19,;-4.28,-15.73,;-2.94,-13.42,;-2.96,-11.89,;-4.3,-11.13,;-4.31,-9.58,;-5.64,-8.82,;-6.96,-9.61,;-5.65,-7.28,;-1.62,-11.11,;-1.64,-9.57,;-.28,-11.88,;1.05,-11.11,;1.05,-9.57,;2.39,-8.8,;2.39,-7.26,;3.72,-9.57,;2.39,-11.88,;2.39,-13.42,;3.72,-11.1,;5.05,-11.87,;5.05,-13.41,;6.39,-14.18,;6.39,-15.72,;7.72,-13.41,;6.39,-11.1,;6.39,-9.56,;7.73,-11.88,;9.06,-11.11,;9.06,-9.57,;10.4,-8.8,;10.4,-7.26,;11.74,-6.5,;13.07,-7.27,;14.4,-6.5,;13.07,-8.81,;10.4,-11.88,;10.4,-13.42,;11.72,-11.1,;13.05,-11.87,;13.05,-13.41,;14.39,-14.18,;14.39,-15.72,;15.72,-16.49,;13.05,-16.49,;14.39,-11.1,;14.39,-9.56,;15.72,-11.87,;17.06,-11.1,;17.06,-9.56,;18.39,-8.79,;18.39,-7.25,;19.73,-9.56,;18.39,-11.87,;18.39,-13.41,;19.73,-11.1,;21.06,-11.87,;21.06,-13.41,;22.4,-14.18,;22.4,-15.72,;23.73,-16.49,;25.07,-15.72,;26.4,-16.49,;25.07,-14.18,;22.4,-11.1,;22.4,-9.56,;23.73,-11.87,;25.07,-11.11,;25.07,-9.57,;23.74,-8.8,;26.4,-8.8,;26.41,-7.26,;27.75,-6.5,;27.76,-4.96,;29.1,-4.2,;29.11,-2.66,;30.43,-4.98,;25.08,-6.48,;23.74,-7.24,;25.09,-4.94,;23.76,-4.17,;23.78,-2.64,;25.12,-1.87,;25.12,-.33,;26.45,-2.64,;22.42,-4.94,;22.42,-6.48,;21.09,-4.17,;19.76,-4.94,;18.43,-4.17,;17.1,-4.94,;18.43,-2.63,;19.67,-1.71,;19.2,-.25,;17.66,-.25,;17.18,-1.71,;15.85,-2.5,;15.87,-4.04,;14.51,-1.75,;14.03,-.29,;12.49,-.29,;12.01,-1.75,;13.26,-2.66,;13.26,-4.2,;14.6,-4.97,;11.92,-4.98,;10.59,-4.21,;9.25,-4.98,;9.25,-6.52,;7.92,-4.21,;6.59,-4.98,;6.59,-6.52,;5.25,-7.29,;5.25,-4.21,;5.25,-2.67,;3.92,-4.98,;2.59,-4.21,;2.59,-2.67,;1.25,-1.9,;1.25,-.36,;-.07,.41,;-1.4,-.36,;-2.73,.41,;-1.4,-1.9,;1.25,-4.98,;-.08,-4.21,;1.25,-6.52,)|
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 7n/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