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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)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O

InChI Key: InChIKey=ZWVMXMJBQHRNIT-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 = 50121797   
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))		BDBM50121797
PNG
(CHEMBL437274 | [Ala4]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)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:56.56,104.104,41.41,2.2,88.88,8.12,124.124,79.79,20.20,74.75,68.68,184.185,175.177,wD:132.132,46.45,36.36,96.96,147.147,4.4,16.16,26.27,171.173,156.156,190.191,115.115,(17.53,-15.21,;17.53,-16.75,;16.2,-17.52,;14.86,-16.75,;16.2,-19.06,;17.53,-19.83,;18.86,-19.06,;18.86,-17.52,;20.2,-19.83,;20.2,-21.37,;18.86,-22.14,;18.86,-23.68,;17.53,-21.37,;21.53,-19.06,;22.86,-19.83,;22.86,-21.37,;24.2,-19.06,;25.53,-19.83,;26.87,-19.06,;26.87,-17.52,;28.21,-19.83,;29.54,-19.06,;28.21,-21.37,;26.87,-22.14,;26.88,-23.68,;25.55,-24.46,;24.2,-17.52,;25.53,-16.75,;22.86,-16.75,;14.86,-19.83,;14.86,-21.37,;13.53,-19.07,;12.2,-19.84,;10.86,-19.07,;10.86,-17.53,;9.53,-19.84,;8.2,-19.07,;8.2,-17.53,;6.86,-19.84,;6.86,-21.38,;5.53,-19.07,;4.2,-19.84,;4.2,-21.38,;2.86,-19.07,;2.86,-17.53,;1.52,-19.84,;.19,-19.07,;.19,-17.53,;-1.15,-16.76,;-2.37,-17.7,;-3.64,-16.82,;-3.2,-15.35,;-1.66,-15.31,;-1.15,-19.84,;-1.15,-21.38,;-2.48,-19.07,;-3.81,-19.84,;-3.81,-21.38,;-5.15,-22.15,;-6.48,-21.38,;-5.15,-23.69,;-5.15,-19.07,;-5.15,-17.53,;-6.48,-19.84,;-7.8,-19.08,;-7.81,-17.54,;-6.47,-16.77,;-9.14,-16.77,;-9.11,-15.25,;-10.4,-14.45,;-10.36,-12.91,;-7.75,-14.51,;-6.44,-15.32,;-7.71,-12.97,;-6.38,-12.2,;-6.38,-10.66,;-5.04,-12.97,;-5.04,-14.51,;-3.71,-12.2,;-3.72,-10.66,;-5.06,-9.9,;-5.07,-8.36,;-6.4,-7.6,;-7.72,-8.38,;-6.41,-6.06,;-2.38,-9.89,;-2.4,-8.35,;-1.04,-10.65,;.29,-9.88,;.29,-8.34,;1.63,-7.57,;1.63,-6.03,;2.96,-8.34,;1.63,-10.65,;1.63,-12.19,;2.96,-9.88,;4.29,-10.65,;4.29,-12.19,;5.63,-12.96,;5.63,-14.5,;6.96,-12.19,;5.63,-9.88,;5.63,-8.34,;6.96,-10.65,;8.29,-9.88,;8.29,-8.34,;9.63,-7.57,;9.63,-6.03,;10.97,-5.28,;12.31,-6.05,;13.64,-5.28,;12.31,-7.59,;9.63,-10.65,;9.63,-12.19,;10.96,-9.87,;12.29,-10.64,;12.29,-12.18,;13.63,-12.95,;13.63,-14.49,;14.96,-15.26,;12.29,-15.26,;13.63,-9.87,;13.63,-8.33,;14.96,-10.64,;16.29,-9.88,;16.29,-8.34,;17.63,-7.57,;17.63,-6.03,;18.96,-8.34,;17.63,-10.64,;17.63,-12.19,;18.97,-9.87,;20.3,-10.64,;20.3,-12.18,;21.64,-12.95,;21.64,-14.49,;22.97,-15.26,;24.31,-14.5,;25.64,-15.27,;24.31,-12.96,;21.64,-9.87,;21.64,-8.33,;22.97,-10.64,;24.31,-9.89,;24.31,-8.34,;22.98,-7.58,;25.64,-7.58,;25.65,-6.04,;26.99,-5.28,;27,-3.74,;28.34,-2.98,;28.35,-1.44,;29.67,-3.76,;24.32,-5.25,;22.98,-6.01,;24.33,-3.71,;23,-2.94,;23.02,-1.42,;24.36,-.65,;24.36,.89,;25.69,-1.42,;21.66,-3.71,;21.66,-5.25,;20.33,-2.94,;19,-3.71,;17.67,-2.94,;16.34,-3.72,;17.67,-1.4,;18.91,-.49,;18.44,.97,;16.9,.97,;16.42,-.49,;15.09,-1.28,;15.11,-2.82,;13.75,-.53,;12.42,-1.3,;12.43,-2.84,;11.09,-.53,;11.08,1.01,;9.75,-1.31,;8.42,-.54,;7.08,-1.31,;7.08,-2.85,;5.74,-.54,;4.41,-1.31,;4.41,-2.85,;3.07,-3.62,;3.07,-.54,;3.07,1,;1.75,-1.31,;.42,-.54,;.42,1,;-.92,1.77,;-.92,3.31,;-2.24,4.08,;-3.58,3.31,;-4.91,4.08,;-3.58,1.77,;-.92,-1.31,;-2.25,-.54,;-.92,-2.85,)|
Show InChI InChI=1S/C121H210N44O35S/c1-19-61(12)94(163-113(195)79(44-60(10)11)162-118(200)95(66(17)168)164-101(183)68(122)34-39-201-18)117(199)141-48-89(173)144-63(14)98(180)145-64(15)100(182)156-80(45-67-47-134-55-143-67)112(194)161-81(46-88(126)172)104(186)140-51-92(176)149-82(53-166)114(196)146-65(16)99(181)152-73(29-32-86(124)170)107(189)159-78(43-59(8)9)111(193)160-77(42-58(6)7)110(192)154-71(26-22-37-137-121(132)133)105(187)155-74(30-33-87(125)171)108(190)158-76(41-57(4)5)109(191)153-70(25-21-36-136-120(130)131)102(184)139-50-90(174)148-72(28-31-85(123)169)106(188)157-75(40-56(2)3)103(185)142-52-93(177)165-38-23-27-84(165)116(198)147-62(13)97(179)138-49-91(175)150-83(54-167)115(197)151-69(96(127)178)24-20-35-135-119(128)129/h47,55-66,68-84,94-95,166-168H,19-46,48-54,122H2,1-18H3,(H2,123,169)(H2,124,170)(H2,125,171)(H2,126,172)(H2,127,178)(H,134,143)(H,138,179)(H,139,184)(H,140,186)(H,141,199)(H,142,185)(H,144,173)(H,145,180)(H,146,196)(H,147,198)(H,148,174)(H,149,176)(H,150,175)(H,151,197)(H,152,181)(H,153,191)(H,154,192)(H,155,187)(H,156,182)(H,157,188)(H,158,190)(H,159,189)(H,160,193)(H,161,194)(H,162,200)(H,163,195)(H,164,183)(H4,128,129,135)(H4,130,131,136)(H4,132,133,137)/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 3.20n/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))		BDBM50121797
PNG
(CHEMBL437274 | [Ala4]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)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |wU:56.56,104.104,41.41,2.2,88.88,8.12,124.124,79.79,20.20,74.75,68.68,184.185,175.177,wD:132.132,46.45,36.36,96.96,147.147,4.4,16.16,26.27,171.173,156.156,190.191,115.115,(17.53,-15.21,;17.53,-16.75,;16.2,-17.52,;14.86,-16.75,;16.2,-19.06,;17.53,-19.83,;18.86,-19.06,;18.86,-17.52,;20.2,-19.83,;20.2,-21.37,;18.86,-22.14,;18.86,-23.68,;17.53,-21.37,;21.53,-19.06,;22.86,-19.83,;22.86,-21.37,;24.2,-19.06,;25.53,-19.83,;26.87,-19.06,;26.87,-17.52,;28.21,-19.83,;29.54,-19.06,;28.21,-21.37,;26.87,-22.14,;26.88,-23.68,;25.55,-24.46,;24.2,-17.52,;25.53,-16.75,;22.86,-16.75,;14.86,-19.83,;14.86,-21.37,;13.53,-19.07,;12.2,-19.84,;10.86,-19.07,;10.86,-17.53,;9.53,-19.84,;8.2,-19.07,;8.2,-17.53,;6.86,-19.84,;6.86,-21.38,;5.53,-19.07,;4.2,-19.84,;4.2,-21.38,;2.86,-19.07,;2.86,-17.53,;1.52,-19.84,;.19,-19.07,;.19,-17.53,;-1.15,-16.76,;-2.37,-17.7,;-3.64,-16.82,;-3.2,-15.35,;-1.66,-15.31,;-1.15,-19.84,;-1.15,-21.38,;-2.48,-19.07,;-3.81,-19.84,;-3.81,-21.38,;-5.15,-22.15,;-6.48,-21.38,;-5.15,-23.69,;-5.15,-19.07,;-5.15,-17.53,;-6.48,-19.84,;-7.8,-19.08,;-7.81,-17.54,;-6.47,-16.77,;-9.14,-16.77,;-9.11,-15.25,;-10.4,-14.45,;-10.36,-12.91,;-7.75,-14.51,;-6.44,-15.32,;-7.71,-12.97,;-6.38,-12.2,;-6.38,-10.66,;-5.04,-12.97,;-5.04,-14.51,;-3.71,-12.2,;-3.72,-10.66,;-5.06,-9.9,;-5.07,-8.36,;-6.4,-7.6,;-7.72,-8.38,;-6.41,-6.06,;-2.38,-9.89,;-2.4,-8.35,;-1.04,-10.65,;.29,-9.88,;.29,-8.34,;1.63,-7.57,;1.63,-6.03,;2.96,-8.34,;1.63,-10.65,;1.63,-12.19,;2.96,-9.88,;4.29,-10.65,;4.29,-12.19,;5.63,-12.96,;5.63,-14.5,;6.96,-12.19,;5.63,-9.88,;5.63,-8.34,;6.96,-10.65,;8.29,-9.88,;8.29,-8.34,;9.63,-7.57,;9.63,-6.03,;10.97,-5.28,;12.31,-6.05,;13.64,-5.28,;12.31,-7.59,;9.63,-10.65,;9.63,-12.19,;10.96,-9.87,;12.29,-10.64,;12.29,-12.18,;13.63,-12.95,;13.63,-14.49,;14.96,-15.26,;12.29,-15.26,;13.63,-9.87,;13.63,-8.33,;14.96,-10.64,;16.29,-9.88,;16.29,-8.34,;17.63,-7.57,;17.63,-6.03,;18.96,-8.34,;17.63,-10.64,;17.63,-12.19,;18.97,-9.87,;20.3,-10.64,;20.3,-12.18,;21.64,-12.95,;21.64,-14.49,;22.97,-15.26,;24.31,-14.5,;25.64,-15.27,;24.31,-12.96,;21.64,-9.87,;21.64,-8.33,;22.97,-10.64,;24.31,-9.89,;24.31,-8.34,;22.98,-7.58,;25.64,-7.58,;25.65,-6.04,;26.99,-5.28,;27,-3.74,;28.34,-2.98,;28.35,-1.44,;29.67,-3.76,;24.32,-5.25,;22.98,-6.01,;24.33,-3.71,;23,-2.94,;23.02,-1.42,;24.36,-.65,;24.36,.89,;25.69,-1.42,;21.66,-3.71,;21.66,-5.25,;20.33,-2.94,;19,-3.71,;17.67,-2.94,;16.34,-3.72,;17.67,-1.4,;18.91,-.49,;18.44,.97,;16.9,.97,;16.42,-.49,;15.09,-1.28,;15.11,-2.82,;13.75,-.53,;12.42,-1.3,;12.43,-2.84,;11.09,-.53,;11.08,1.01,;9.75,-1.31,;8.42,-.54,;7.08,-1.31,;7.08,-2.85,;5.74,-.54,;4.41,-1.31,;4.41,-2.85,;3.07,-3.62,;3.07,-.54,;3.07,1,;1.75,-1.31,;.42,-.54,;.42,1,;-.92,1.77,;-.92,3.31,;-2.24,4.08,;-3.58,3.31,;-4.91,4.08,;-3.58,1.77,;-.92,-1.31,;-2.25,-.54,;-.92,-2.85,)|
Show InChI InChI=1S/C121H210N44O35S/c1-19-61(12)94(163-113(195)79(44-60(10)11)162-118(200)95(66(17)168)164-101(183)68(122)34-39-201-18)117(199)141-48-89(173)144-63(14)98(180)145-64(15)100(182)156-80(45-67-47-134-55-143-67)112(194)161-81(46-88(126)172)104(186)140-51-92(176)149-82(53-166)114(196)146-65(16)99(181)152-73(29-32-86(124)170)107(189)159-78(43-59(8)9)111(193)160-77(42-58(6)7)110(192)154-71(26-22-37-137-121(132)133)105(187)155-74(30-33-87(125)171)108(190)158-76(41-57(4)5)109(191)153-70(25-21-36-136-120(130)131)102(184)139-50-90(174)148-72(28-31-85(123)169)106(188)157-75(40-56(2)3)103(185)142-52-93(177)165-38-23-27-84(165)116(198)147-62(13)97(179)138-49-91(175)150-83(54-167)115(197)151-69(96(127)178)24-20-35-135-119(128)129/h47,55-66,68-84,94-95,166-168H,19-46,48-54,122H2,1-18H3,(H2,123,169)(H2,124,170)(H2,125,171)(H2,126,172)(H2,127,178)(H,134,143)(H,138,179)(H,139,184)(H,140,186)(H,141,199)(H,142,185)(H,144,173)(H,145,180)(H,146,196)(H,147,198)(H,148,174)(H,149,176)(H,150,175)(H,151,197)(H,152,181)(H,153,191)(H,154,192)(H,155,187)(H,156,182)(H,157,188)(H,158,190)(H,159,189)(H,160,193)(H,161,194)(H,162,200)(H,163,195)(H,164,183)(H4,128,129,135)(H4,130,131,136)(H4,132,133,137)/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 0.230n/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