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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)NC(=O)[C@H](C)NC(=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=POYSNLZFSBGTOH-DFROJRNQSA-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 = 50121786   
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))		BDBM50121786
PNG
(CHEMBL442505 | [Ala5]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)NC(=O)[C@H](C)NC(=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:88.88,79.79,74.75,68.68,124.124,56.56,41.41,2.2,104.104,8.12,187.188,20.20,170.171,wD:132.132,193.194,46.45,156.156,115.115,36.36,4.4,179.181,147.147,16.16,26.27,96.96,(19,-18.62,;19,-20.16,;17.67,-20.93,;16.33,-20.16,;17.67,-22.47,;19,-23.24,;20.34,-22.47,;20.34,-20.93,;21.68,-23.24,;21.68,-24.78,;20.34,-25.55,;20.34,-27.09,;19.01,-24.78,;23.01,-22.47,;24.34,-23.24,;24.34,-24.78,;25.68,-22.47,;27.01,-23.24,;28.34,-22.47,;28.34,-20.93,;29.68,-23.24,;31.02,-22.47,;29.68,-24.78,;28.34,-25.55,;28.35,-27.09,;27.03,-27.86,;25.68,-20.93,;27.01,-20.16,;24.34,-20.16,;16.33,-23.24,;16.33,-24.78,;15.01,-22.47,;13.68,-23.24,;12.34,-22.47,;12.34,-20.93,;11.01,-23.25,;9.68,-22.48,;9.68,-20.94,;8.34,-23.25,;8.34,-24.79,;7,-22.47,;5.67,-23.24,;5.67,-24.78,;4.33,-22.47,;4.33,-20.93,;3,-23.25,;1.67,-22.48,;1.67,-20.94,;.33,-20.17,;-.89,-21.11,;-2.16,-20.23,;-1.72,-18.76,;-.18,-18.72,;.33,-23.25,;.33,-24.79,;-1,-22.47,;-2.33,-23.24,;-2.33,-24.78,;-3.67,-25.55,;-5,-24.78,;-3.67,-27.09,;-3.67,-22.47,;-3.67,-20.93,;-5.01,-23.25,;-6.33,-22.49,;-6.33,-20.95,;-5,-20.18,;-7.66,-20.17,;-7.63,-18.66,;-8.92,-17.85,;-8.88,-16.32,;-6.27,-17.92,;-4.96,-18.72,;-6.23,-16.38,;-4.9,-15.61,;-4.9,-14.07,;-3.56,-16.38,;-3.56,-17.92,;-2.23,-15.61,;-2.24,-14.07,;-3.58,-13.31,;-3.59,-11.76,;-4.92,-11.01,;-6.24,-11.79,;-4.93,-9.46,;-.9,-13.29,;-.92,-11.75,;.43,-14.06,;1.77,-13.29,;1.77,-11.75,;3.11,-10.98,;3.11,-9.44,;4.44,-11.75,;3.11,-14.06,;3.11,-15.6,;4.44,-13.29,;5.77,-14.06,;5.77,-15.6,;7.11,-16.37,;7.11,-17.91,;8.44,-15.6,;7.11,-13.29,;7.11,-11.75,;8.44,-14.06,;9.77,-13.29,;9.77,-11.75,;11.11,-10.98,;11.11,-9.44,;12.45,-8.69,;13.79,-9.46,;15.12,-8.69,;13.79,-10.99,;11.11,-14.06,;11.11,-15.6,;12.44,-13.28,;13.77,-14.05,;13.77,-15.59,;15.11,-16.36,;15.11,-17.9,;16.44,-18.67,;13.77,-18.67,;15.11,-13.28,;15.11,-11.74,;16.44,-14.05,;17.77,-13.28,;17.77,-11.74,;19.11,-10.97,;19.11,-9.43,;20.44,-11.74,;19.11,-14.05,;19.11,-15.59,;20.44,-13.28,;21.77,-14.05,;21.77,-15.59,;23.11,-16.36,;23.11,-17.9,;24.45,-18.67,;25.79,-17.9,;27.12,-18.67,;25.79,-16.36,;23.11,-13.28,;23.11,-11.74,;24.45,-14.05,;25.78,-13.3,;25.79,-11.75,;24.45,-10.98,;27.11,-10.98,;27.13,-9.45,;28.47,-8.69,;28.47,-7.14,;29.81,-6.38,;29.83,-4.84,;31.14,-7.17,;25.8,-8.66,;24.46,-9.42,;25.81,-7.12,;24.48,-6.35,;24.49,-4.83,;25.83,-4.06,;25.83,-2.52,;27.16,-4.83,;23.14,-7.12,;23.14,-8.66,;21.81,-6.35,;20.48,-7.12,;19.14,-6.35,;19.12,-4.81,;17.8,-7.13,;16.45,-6.38,;15.12,-7.18,;16.41,-4.84,;17.73,-4.04,;15.07,-4.11,;15.03,-2.58,;13.68,-1.85,;16.34,-1.77,;17.87,-1.79,;18.36,-.32,;17.12,.6,;15.86,-.31,;14.54,.45,;14.54,2,;13.2,-.33,;11.87,.44,;10.53,-.33,;10.53,-1.87,;9.19,.44,;7.86,-.33,;7.86,-1.87,;6.52,-2.64,;6.52,.44,;6.52,1.98,;5.2,-.33,;3.87,.44,;3.87,1.98,;2.53,2.75,;2.53,4.29,;1.21,5.06,;-.12,4.3,;-1.46,5.07,;-.13,2.76,;2.53,-.33,;1.2,.45,;2.53,-1.87,)|
Show InChI InChI=1S/C122H211N45O36S/c1-19-61(12)94(165-113(197)79(44-60(10)11)163-118(202)95(66(17)170)166-101(185)68(123)34-39-204-18)117(201)143-48-89(175)145-62(13)97(181)146-63(14)99(183)157-80(45-67-47-135-55-144-67)112(196)162-81(46-88(127)174)104(188)140-50-91(177)150-82(53-168)114(198)147-64(15)98(182)153-73(29-32-86(125)172)107(191)160-78(43-59(8)9)111(195)161-77(42-58(6)7)110(194)155-71(26-22-37-138-121(133)134)105(189)156-74(30-33-87(126)173)108(192)159-76(41-57(4)5)109(193)154-70(25-21-36-137-120(131)132)102(186)139-49-90(176)149-72(28-31-85(124)171)106(190)158-75(40-56(2)3)103(187)141-52-93(179)164-100(184)65(16)148-122(203)167-38-23-27-84(167)116(200)142-51-92(178)151-83(54-169)115(199)152-69(96(128)180)24-20-35-136-119(129)130/h47,55-66,68-84,94-95,168-170H,19-46,48-54,123H2,1-18H3,(H2,124,171)(H2,125,172)(H2,126,173)(H2,127,174)(H2,128,180)(H,135,144)(H,139,186)(H,140,188)(H,141,187)(H,142,200)(H,143,201)(H,145,175)(H,146,181)(H,147,198)(H,148,203)(H,149,176)(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,165,197)(H,166,185)(H4,129,130,136)(H4,131,132,137)(H4,133,134,138)(H,164,179,184)/t61-,62-,63-,64-,65-,66+,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,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 0.290n/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
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50121786
PNG
(CHEMBL442505 | [Ala5]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)NC(=O)[C@H](C)NC(=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:88.88,79.79,74.75,68.68,124.124,56.56,41.41,2.2,104.104,8.12,187.188,20.20,170.171,wD:132.132,193.194,46.45,156.156,115.115,36.36,4.4,179.181,147.147,16.16,26.27,96.96,(19,-18.62,;19,-20.16,;17.67,-20.93,;16.33,-20.16,;17.67,-22.47,;19,-23.24,;20.34,-22.47,;20.34,-20.93,;21.68,-23.24,;21.68,-24.78,;20.34,-25.55,;20.34,-27.09,;19.01,-24.78,;23.01,-22.47,;24.34,-23.24,;24.34,-24.78,;25.68,-22.47,;27.01,-23.24,;28.34,-22.47,;28.34,-20.93,;29.68,-23.24,;31.02,-22.47,;29.68,-24.78,;28.34,-25.55,;28.35,-27.09,;27.03,-27.86,;25.68,-20.93,;27.01,-20.16,;24.34,-20.16,;16.33,-23.24,;16.33,-24.78,;15.01,-22.47,;13.68,-23.24,;12.34,-22.47,;12.34,-20.93,;11.01,-23.25,;9.68,-22.48,;9.68,-20.94,;8.34,-23.25,;8.34,-24.79,;7,-22.47,;5.67,-23.24,;5.67,-24.78,;4.33,-22.47,;4.33,-20.93,;3,-23.25,;1.67,-22.48,;1.67,-20.94,;.33,-20.17,;-.89,-21.11,;-2.16,-20.23,;-1.72,-18.76,;-.18,-18.72,;.33,-23.25,;.33,-24.79,;-1,-22.47,;-2.33,-23.24,;-2.33,-24.78,;-3.67,-25.55,;-5,-24.78,;-3.67,-27.09,;-3.67,-22.47,;-3.67,-20.93,;-5.01,-23.25,;-6.33,-22.49,;-6.33,-20.95,;-5,-20.18,;-7.66,-20.17,;-7.63,-18.66,;-8.92,-17.85,;-8.88,-16.32,;-6.27,-17.92,;-4.96,-18.72,;-6.23,-16.38,;-4.9,-15.61,;-4.9,-14.07,;-3.56,-16.38,;-3.56,-17.92,;-2.23,-15.61,;-2.24,-14.07,;-3.58,-13.31,;-3.59,-11.76,;-4.92,-11.01,;-6.24,-11.79,;-4.93,-9.46,;-.9,-13.29,;-.92,-11.75,;.43,-14.06,;1.77,-13.29,;1.77,-11.75,;3.11,-10.98,;3.11,-9.44,;4.44,-11.75,;3.11,-14.06,;3.11,-15.6,;4.44,-13.29,;5.77,-14.06,;5.77,-15.6,;7.11,-16.37,;7.11,-17.91,;8.44,-15.6,;7.11,-13.29,;7.11,-11.75,;8.44,-14.06,;9.77,-13.29,;9.77,-11.75,;11.11,-10.98,;11.11,-9.44,;12.45,-8.69,;13.79,-9.46,;15.12,-8.69,;13.79,-10.99,;11.11,-14.06,;11.11,-15.6,;12.44,-13.28,;13.77,-14.05,;13.77,-15.59,;15.11,-16.36,;15.11,-17.9,;16.44,-18.67,;13.77,-18.67,;15.11,-13.28,;15.11,-11.74,;16.44,-14.05,;17.77,-13.28,;17.77,-11.74,;19.11,-10.97,;19.11,-9.43,;20.44,-11.74,;19.11,-14.05,;19.11,-15.59,;20.44,-13.28,;21.77,-14.05,;21.77,-15.59,;23.11,-16.36,;23.11,-17.9,;24.45,-18.67,;25.79,-17.9,;27.12,-18.67,;25.79,-16.36,;23.11,-13.28,;23.11,-11.74,;24.45,-14.05,;25.78,-13.3,;25.79,-11.75,;24.45,-10.98,;27.11,-10.98,;27.13,-9.45,;28.47,-8.69,;28.47,-7.14,;29.81,-6.38,;29.83,-4.84,;31.14,-7.17,;25.8,-8.66,;24.46,-9.42,;25.81,-7.12,;24.48,-6.35,;24.49,-4.83,;25.83,-4.06,;25.83,-2.52,;27.16,-4.83,;23.14,-7.12,;23.14,-8.66,;21.81,-6.35,;20.48,-7.12,;19.14,-6.35,;19.12,-4.81,;17.8,-7.13,;16.45,-6.38,;15.12,-7.18,;16.41,-4.84,;17.73,-4.04,;15.07,-4.11,;15.03,-2.58,;13.68,-1.85,;16.34,-1.77,;17.87,-1.79,;18.36,-.32,;17.12,.6,;15.86,-.31,;14.54,.45,;14.54,2,;13.2,-.33,;11.87,.44,;10.53,-.33,;10.53,-1.87,;9.19,.44,;7.86,-.33,;7.86,-1.87,;6.52,-2.64,;6.52,.44,;6.52,1.98,;5.2,-.33,;3.87,.44,;3.87,1.98,;2.53,2.75,;2.53,4.29,;1.21,5.06,;-.12,4.3,;-1.46,5.07,;-.13,2.76,;2.53,-.33,;1.2,.45,;2.53,-1.87,)|
Show InChI InChI=1S/C122H211N45O36S/c1-19-61(12)94(165-113(197)79(44-60(10)11)163-118(202)95(66(17)170)166-101(185)68(123)34-39-204-18)117(201)143-48-89(175)145-62(13)97(181)146-63(14)99(183)157-80(45-67-47-135-55-144-67)112(196)162-81(46-88(127)174)104(188)140-50-91(177)150-82(53-168)114(198)147-64(15)98(182)153-73(29-32-86(125)172)107(191)160-78(43-59(8)9)111(195)161-77(42-58(6)7)110(194)155-71(26-22-37-138-121(133)134)105(189)156-74(30-33-87(126)173)108(192)159-76(41-57(4)5)109(193)154-70(25-21-36-137-120(131)132)102(186)139-49-90(176)149-72(28-31-85(124)171)106(190)158-75(40-56(2)3)103(187)141-52-93(179)164-100(184)65(16)148-122(203)167-38-23-27-84(167)116(200)142-51-92(178)151-83(54-169)115(199)152-69(96(128)180)24-20-35-136-119(129)130/h47,55-66,68-84,94-95,168-170H,19-46,48-54,123H2,1-18H3,(H2,124,171)(H2,125,172)(H2,126,173)(H2,127,174)(H2,128,180)(H,135,144)(H,139,186)(H,140,188)(H,141,187)(H,142,200)(H,143,201)(H,145,175)(H,146,181)(H,147,198)(H,148,203)(H,149,176)(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,165,197)(H,166,185)(H4,129,130,136)(H4,131,132,137)(H4,133,134,138)(H,164,179,184)/t61-,62-,63-,64-,65-,66+,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,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 3.10n/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