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PubChem AID 504701

Compile Data Set for Download or QSAR

Found 247 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/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))		BDBM43882
PNG
(MLS000688132 | N-(8-quinolylthiocarbamoyl)thiophen...)
Show SMILES O=C(NC(=S)Nc1cccc2cccnc12)c1cccs1
Show InChI InChI=1S/C15H11N3OS2/c19-14(12-7-3-9-21-12)18-15(20)17-11-6-1-4-10-5-2-8-16-13(10)11/h1-9H,(H2,17,18,19,20)
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n/an/a>3.31n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2S75DTS
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM76778
PNG
(10-allyl-2-[2-(2-pyridyl)ethynyl]acridin-9-one | 1...)
Show SMILES C=CCn1c2ccccc2c(=O)c2cc(ccc12)C#Cc1ccccn1
Show InChI InChI=1S/C23H16N2O/c1-2-15-25-21-9-4-3-8-19(21)23(26)20-16-17(11-13-22(20)25)10-12-18-7-5-6-14-24-18/h2-9,11,13-14,16H,1,15H2
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n/an/a>3.31n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2S75DTS
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM40064
PNG
(MLS000050877 | N-(9-ethyl-3-carbazolyl)-2-[[4-ethy...)
Show SMILES CCn1c(SCC(=O)Nc2ccc3n(CC)c4ccccc4c3c2)nnc1-c1cnccn1
Show InChI InChI=1S/C24H23N7OS/c1-3-30-20-8-6-5-7-17(20)18-13-16(9-10-21(18)30)27-22(32)15-33-24-29-28-23(31(24)4-2)19-14-25-11-12-26-19/h5-14H,3-4,15H2,1-2H3,(H,27,32)
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n/an/a 54.8n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2S75DTS
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM79913
PNG
((4aS,8R,8aS)-N-[4-chloranyl-3-(trifluoromethyl)phe...)
Show SMILES COc1ccc(CN2CC[C@H]3C=CC[C@H]([C@H]3C2=O)C(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)cc1OC |c:11|
Show InChI InChI=1S/C26H26ClF3N2O4/c1-35-21-9-6-15(12-22(21)36-2)14-32-11-10-16-4-3-5-18(23(16)25(32)34)24(33)31-17-7-8-20(27)19(13-17)26(28,29)30/h3-4,6-9,12-13,16,18,23H,5,10-11,14H2,1-2H3,(H,31,33)/t16-,18-,23+/m1/s1
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n/an/a 71.0n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2S75DTS
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM79921
PNG
(1H-indol-2-yl-(4-tosyl-1,4-diazepan-1-yl)methanone...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CCCN(CC1)C(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C21H23N3O3S/c1-16-7-9-18(10-8-16)28(26,27)24-12-4-11-23(13-14-24)21(25)20-15-17-5-2-3-6-19(17)22-20/h2-3,5-10,15,22H,4,11-14H2,1H3
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n/an/a 77.7n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2S75DTS
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM79825
PNG
(1-(5-bromanylthiophen-2-yl)sulfonyl-N-(3-methylsul...)
Show SMILES CSc1cccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(Br)s2)c1
Show InChI InChI=1S/C16H17BrN2O3S3/c1-23-12-5-2-4-11(10-12)18-16(20)13-6-3-9-19(13)25(21,22)15-8-7-14(17)24-15/h2,4-5,7-8,10,13H,3,6,9H2,1H3,(H,18,20)
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n/an/a 93.3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2S75DTS
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM55639
PNG
(MLS000416443 | N-[1-[1-[2-[4-(diethylamino)anilino...)
Show SMILES CCN(CC)c1ccc(NC(=O)Cn2c(nc3ccccc23)C(C)NC(=O)c2ccccc2)cc1
Show InChI InChI=1S/C28H31N5O2/c1-4-32(5-2)23-17-15-22(16-18-23)30-26(34)19-33-25-14-10-9-13-24(25)31-27(33)20(3)29-28(35)21-11-7-6-8-12-21/h6-18,20H,4-5,19H2,1-3H3,(H,29,35)(H,30,34)
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n/an/a 106n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2S75DTS
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM79803
PNG
(2-[[2-[(1-cyclopentyl-6-hydroxy-4-keto-pyrimidin-2...)
Show SMILES COC(=O)c1ccccc1NC(=O)CSc1nc(O)cc(=O)n1C1CCCC1
Show InChI InChI=1S/C19H21N3O5S/c1-27-18(26)13-8-4-5-9-14(13)20-16(24)11-28-19-21-15(23)10-17(25)22(19)12-6-2-3-7-12/h4-5,8-10,12,23H,2-3,6-7,11H2,1H3,(H,20,24)
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n/an/a 137n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2S75DTS
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM79889
PNG
(3-[(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)sulfam...)
Show SMILES CN(C1CCCCC1)C(=O)COC(=O)c1cccc(c1)S(=O)(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
Show InChI InChI=1S/C27H32N4O6S/c1-19-25(26(33)31(30(19)3)22-14-8-5-9-15-22)28-38(35,36)23-16-10-11-20(17-23)27(34)37-18-24(32)29(2)21-12-6-4-7-13-21/h5,8-11,14-17,21,28H,4,6-7,12-13,18H2,1-3H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2S75DTS
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM79899
PNG
(MLS000518522 | N-[2-(2-chlorophenyl)-5-hydroxy-4-k...)
Show SMILES Cc1noc(C)c1S(=O)(=O)Nc1ccc(O)c2c1oc(cc2=O)-c1ccccc1Cl
Show InChI InChI=1S/C20H15ClN2O6S/c1-10-20(11(2)29-22-10)30(26,27)23-14-7-8-15(24)18-16(25)9-17(28-19(14)18)12-5-3-4-6-13(12)21/h3-9,23-24H,1-2H3
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n/an/a 151n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2S75DTS
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM79965
PNG
((2S)-1-(4-chlorophenyl)sulfonyl-N-(3-methylphenyl)...)
Show SMILES Cc1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)c1
Show InChI InChI=1S/C18H19ClN2O3S/c1-13-4-2-5-15(12-13)20-18(22)17-6-3-11-21(17)25(23,24)16-9-7-14(19)8-10-16/h2,4-5,7-10,12,17H,3,6,11H2,1H3,(H,20,22)/t17-/m0/s1
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n/an/a 153n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2S75DTS
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM79813
PNG
(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl-(1-quin...)
Show SMILES O=C(C1CCCN1S(=O)(=O)c1cccc2cccnc12)N1CCn2c1nc1ccccc21
Show InChI InChI=1S/C23H21N5O3S/c29-22(27-15-14-26-18-9-2-1-8-17(18)25-23(26)27)19-10-5-13-28(19)32(30,31)20-11-3-6-16-7-4-12-24-21(16)20/h1-4,6-9,11-12,19H,5,10,13-15H2
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n/an/a 153n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2S75DTS
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM79836
PNG
(4-(2-Chloro-phenyl)-2-ethylsulfanyl-6-hydroxy-5-(t...)
Show SMILES CCSC1=NC(O)(C(C(C1C#N)c1ccccc1Cl)C(=O)c1cccs1)C(F)(F)F |t:3|
Show InChI InChI=1S/C20H16ClF3N2O2S2/c1-2-29-18-12(10-25)15(11-6-3-4-7-13(11)21)16(17(27)14-8-5-9-30-14)19(28,26-18)20(22,23)24/h3-9,12,15-16,28H,2H2,1H3
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n/an/a 174n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2S75DTS
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM79942
PNG
(MLS001072368 | SMR000653885 | [3-(3,4-dimethylanil...)
Show SMILES Cc1ccc(NC2CCCN(C2)C(=O)c2cccc(c2)-c2ncc[nH]2)cc1C
Show InChI InChI=1S/C23H26N4O/c1-16-8-9-20(13-17(16)2)26-21-7-4-12-27(15-21)23(28)19-6-3-5-18(14-19)22-24-10-11-25-22/h3,5-6,8-11,13-14,21,26H,4,7,12,15H2,1-2H3,(H,24,25)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2S75DTS
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM47383
PNG
(N-[2-[diethylamino-[3-(trifluoromethyl)anilino]pho...)
Show SMILES CCN(CC)P(=O)(Nc1cccc(c1)C(F)(F)F)c1ccc(cc1NC(=O)c1ccco1)N(C)C
Show InChI InChI=1S/C24H28F3N4O3P/c1-5-31(6-2)35(33,29-18-10-7-9-17(15-18)24(25,26)27)22-13-12-19(30(3)4)16-20(22)28-23(32)21-11-8-14-34-21/h7-16H,5-6H2,1-4H3,(H,28,32)(H,29,33)
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n/an/a 184n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2S75DTS
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM79839
PNG
(MLS000557049 | N-(9-Ethyl-9H-carbazol-3-yl)-3-meth...)
Show SMILES CCn1c2ccccc2c2cc(NC(=O)c3cccc(OC)c3)ccc12
Show InChI InChI=1S/C22H20N2O2/c1-3-24-20-10-5-4-9-18(20)19-14-16(11-12-21(19)24)23-22(25)15-7-6-8-17(13-15)26-2/h4-14H,3H2,1-2H3,(H,23,25)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2S75DTS
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM79949
PNG
(2-[1-(2-chlorophenyl)ethylamino]-N-(3-piperidin-1-...)
Show SMILES CC(NC(C)c1ccccc1Cl)C(=O)Nc1cccc(c1)S(=O)(=O)N1CCCCC1
Show InChI InChI=1S/C22H28ClN3O3S/c1-16(20-11-4-5-12-21(20)23)24-17(2)22(27)25-18-9-8-10-19(15-18)30(28,29)26-13-6-3-7-14-26/h4-5,8-12,15-17,24H,3,6-7,13-14H2,1-2H3,(H,25,27)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2S75DTS
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM79930
PNG
(MLS001076936 | N-(3,5-dimethylphenyl)-1-(8-quinoli...)
Show SMILES Cc1cc(C)cc(NC(=O)C2CCCN2S(=O)(=O)c2cccc3cccnc23)c1
Show InChI InChI=1S/C22H23N3O3S/c1-15-12-16(2)14-18(13-15)24-22(26)19-8-5-11-25(19)29(27,28)20-9-3-6-17-7-4-10-23-21(17)20/h3-4,6-7,9-10,12-14,19H,5,8,11H2,1-2H3,(H,24,26)
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n/an/a 244n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2S75DTS
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM79929
PNG
(2-[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxidany...)
Show SMILES COc1cccc(\C=C2\Oc3ccccc3N(CC(=O)NCC3CCCO3)C2=O)c1
Show InChI InChI=1S/C23H24N2O5/c1-28-17-7-4-6-16(12-17)13-21-23(27)25(19-9-2-3-10-20(19)30-21)15-22(26)24-14-18-8-5-11-29-18/h2-4,6-7,9-10,12-13,18H,5,8,11,14-15H2,1H3,(H,24,26)/b21-13+
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2S75DTS
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM79837
PNG
(5-tert-Butyl-3-methyl-furan-2-carboxylic acid cycl...)
Show SMILES Cc1cc(oc1C(=O)N(CC(=O)NC1CCCC1)c1ccccc1C)C(C)(C)C
Show InChI InChI=1S/C24H32N2O3/c1-16-10-6-9-13-19(16)26(15-21(27)25-18-11-7-8-12-18)23(28)22-17(2)14-20(29-22)24(3,4)5/h6,9-10,13-14,18H,7-8,11-12,15H2,1-5H3,(H,25,27)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2S75DTS
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM79857
PNG
(4-(4-chloro-2-methyl-phenoxy)-N-[2-[(5Z)-2,4-diket...)
Show SMILES Cc1cc(Cl)ccc1OCCCC(=O)NCCN1C(=O)S\C(=C/c2cccnc2)C1=O
Show InChI InChI=1S/C22H22ClN3O4S/c1-15-12-17(23)6-7-18(15)30-11-3-5-20(27)25-9-10-26-21(28)19(31-22(26)29)13-16-4-2-8-24-14-16/h2,4,6-8,12-14H,3,5,9-11H2,1H3,(H,25,27)/b19-13-
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2S75DTS
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM79793
PNG
(3-Methyl-benzofuran-2-carboxylic acid (4-morpholin...)
Show SMILES Cc1c(oc2ccccc12)C(=O)Nc1ccc(cc1)N1CCOCC1
Show InChI InChI=1S/C20H20N2O3/c1-14-17-4-2-3-5-18(17)25-19(14)20(23)21-15-6-8-16(9-7-15)22-10-12-24-13-11-22/h2-9H,10-13H2,1H3,(H,21,23)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2S75DTS
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM61750
PNG
(2-[(2E)-2-(3-bromobenzylidene)-3-keto-1,4-benzoxaz...)
Show SMILES Brc1cccc(\C=C2\Oc3ccccc3N(CC(=O)NCC3CCCO3)C2=O)c1
Show InChI InChI=1S/C22H21BrN2O4/c23-16-6-3-5-15(11-16)12-20-22(27)25(18-8-1-2-9-19(18)29-20)14-21(26)24-13-17-7-4-10-28-17/h1-3,5-6,8-9,11-12,17H,4,7,10,13-14H2,(H,24,26)/b20-12+
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2S75DTS
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM79819
PNG
(MLS000527511 | N'-[2-(cyclopentylamino)-2-keto-1-p...)
Show SMILES Cc1cc(NC(=O)CCC(=O)N(Cc2cccs2)C(C(=O)NC2CCCC2)c2ccccc2)no1
Show InChI InChI=1S/C26H30N4O4S/c1-18-16-22(29-34-18)28-23(31)13-14-24(32)30(17-21-12-7-15-35-21)25(19-8-3-2-4-9-19)26(33)27-20-10-5-6-11-20/h2-4,7-9,12,15-16,20,25H,5-6,10-11,13-14,17H2,1H3,(H,27,33)(H,28,29,31)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2S75DTS
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM79950
PNG
(MLS002161888 | N-(6-amino-1-benzyl-2,4-diketo-pyri...)
Show SMILES CCN(C(=O)CON=Cc1ccc(OC)cc1OC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O |w:7.6|
Show InChI InChI=1S/C24H27N5O6/c1-4-28(20(30)15-35-26-13-17-10-11-18(33-2)12-19(17)34-3)21-22(25)29(24(32)27-23(21)31)14-16-8-6-5-7-9-16/h5-13H,4,14-15,25H2,1-3H3,(H,27,31,32)/b26-13+
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2S75DTS
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM48553
PNG
(5-(1,3-benzothiazol-2-yl)-N-(5-methyl-1,3-thiazol-...)
Show SMILES Cc1cnc(NC(=O)c2ccc(o2)-c2nc3ccccc3s2)s1
Show InChI InChI=1S/C16H11N3O2S2/c1-9-8-17-16(22-9)19-14(20)11-6-7-12(21-11)15-18-10-4-2-3-5-13(10)23-15/h2-8H,1H3,(H,17,19,20)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2S75DTS
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM79892
PNG
(2-[(4-allyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)thio...)
Show SMILES COc1cc2c(cc1NC(=O)CSc1nnc(-c3cnccn3)n1CC=C)oc1ccccc21
Show InChI InChI=1S/C24H20N6O3S/c1-3-10-30-23(18-13-25-8-9-26-18)28-29-24(30)34-14-22(31)27-17-12-20-16(11-21(17)32-2)15-6-4-5-7-19(15)33-20/h3-9,11-13H,1,10,14H2,2H3,(H,27,31)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2S75DTS
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM79887
PNG
(MLS000877972 | N-(6-amino-1-benzyl-2,4-diketo-pyri...)
Show SMILES CCN(C(=O)CSc1ncnc2sc(CC)cc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C23H24N6O3S2/c1-3-15-10-16-21(25-13-26-22(16)34-15)33-12-17(30)28(4-2)18-19(24)29(23(32)27-20(18)31)11-14-8-6-5-7-9-14/h5-10,13H,3-4,11-12,24H2,1-2H3,(H,27,31,32)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2S75DTS
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM79951
PNG
(MLS002166024 | N-(2-methylphenyl)-1-[2-(trifluorom...)
Show SMILES Cc1ccccc1NC(=O)C1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F
Show InChI InChI=1S/C19H19F3N2O3S/c1-13-7-2-4-9-15(13)23-18(25)16-10-6-12-24(16)28(26,27)17-11-5-3-8-14(17)19(20,21)22/h2-5,7-9,11,16H,6,10,12H2,1H3,(H,23,25)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2S75DTS
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM79944
PNG
(MLS001080195 | N-[2-[(5Z)-2,4-bis(oxidanylidene)-5...)
Show SMILES CSc1cccc(c1)N1CC(CC1=O)C(=O)NCCN1C(=O)S\C(=C/c2cccnc2)C1=O
Show InChI InChI=1S/C23H22N4O4S2/c1-32-18-6-2-5-17(12-18)27-14-16(11-20(27)28)21(29)25-8-9-26-22(30)19(33-23(26)31)10-15-4-3-7-24-13-15/h2-7,10,12-13,16H,8-9,11,14H2,1H3,(H,25,29)/b19-10-
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2S75DTS
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM76028
PNG
(5-fluoranyl-3-methyl-N-(2-methyl-1,3-benzothiazol-...)
Show SMILES Cc1nc2ccc(NC(=O)c3oc4ccc(F)cc4c3C)cc2s1
Show InChI InChI=1S/C18H13FN2O2S/c1-9-13-7-11(19)3-6-15(13)23-17(9)18(22)21-12-4-5-14-16(8-12)24-10(2)20-14/h3-8H,1-2H3,(H,21,22)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2S75DTS
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM79851
PNG
(2-Allylsulfanyl-4-(2-chloro-phenyl)-6-hydroxy-5-(t...)
Show SMILES OC1(N=C(SCC=C)C(C#N)C(C1C(=O)c1cccs1)c1ccccc1Cl)C(F)(F)F |t:2|
Show InChI InChI=1S/C21H16ClF3N2O2S2/c1-2-9-31-19-13(11-26)16(12-6-3-4-7-14(12)22)17(18(28)15-8-5-10-30-15)20(29,27-19)21(23,24)25/h2-8,10,13,16-17,29H,1,9H2
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2S75DTS
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM34288
PNG
(2-[(4-amino-3-methyl-2-thioxo-4-thiazoline-5-carbo...)
Show SMILES COC(=O)c1ccccc1NC(=O)c1sc(=S)n(C)c1N
Show InChI InChI=1S/C13H13N3O3S2/c1-16-10(14)9(21-13(16)20)11(17)15-8-6-4-3-5-7(8)12(18)19-2/h3-6H,14H2,1-2H3,(H,15,17)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2S75DTS
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM79941
PNG
(10-methyl-2-(2-pyridin-2-ylethynyl)acridin-9-one |...)
Show SMILES Cn1c2ccccc2c(=O)c2cc(ccc12)C#Cc1ccccn1
Show InChI InChI=1S/C21H14N2O/c1-23-19-8-3-2-7-17(19)21(24)18-14-15(10-12-20(18)23)9-11-16-6-4-5-13-22-16/h2-8,10,12-14H,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2S75DTS
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM78087
PNG
(2-[4-(4-methylphenyl)sulfonylimino-1-oxo-2-naphtha...)
Show SMILES COC(=O)C(C(C)=O)=C1C=C(NS(=O)(=O)c2ccc(C)cc2)c2ccccc2C1=O |w:8.30,t:9|
Show InChI InChI=1S/C22H19NO6S/c1-13-8-10-15(11-9-13)30(27,28)23-19-12-18(20(14(2)24)22(26)29-3)21(25)17-7-5-4-6-16(17)19/h4-12,23H,1-3H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2S75DTS
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM65662
PNG
(2-ethoxy-N-(12-keto-7,8,9,10-tetrahydro-6H-azepino...)
Show SMILES CCOc1ccccc1C(=O)Nc1ccc2nc3CCCCCn3c(=O)c2c1
Show InChI InChI=1S/C22H23N3O3/c1-2-28-19-9-6-5-8-16(19)21(26)23-15-11-12-18-17(14-15)22(27)25-13-7-3-4-10-20(25)24-18/h5-6,8-9,11-12,14H,2-4,7,10,13H2,1H3,(H,23,26)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2S75DTS
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM79931
PNG
(1-(4-Ethoxy-benzenesulfonyl)-piperidine-3-carboxyl...)
Show SMILES CCOc1ccc(cc1)S(=O)(=O)N1CCCC(C1)C(=O)Nc1cc(C)cc(C)c1
Show InChI InChI=1S/C22H28N2O4S/c1-4-28-20-7-9-21(10-8-20)29(26,27)24-11-5-6-18(15-24)22(25)23-19-13-16(2)12-17(3)14-19/h7-10,12-14,18H,4-6,11,15H2,1-3H3,(H,23,25)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2S75DTS
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM79873
PNG
(2-(2,4,5-trimethoxyphenyl)-1,3-benzothiazole | 2-a...)
Show SMILES COc1cc(OC)c(cc1OC)-c1nc2ccccc2s1
Show InChI InChI=1S/C16H15NO3S/c1-18-12-9-14(20-3)13(19-2)8-10(12)16-17-11-6-4-5-7-15(11)21-16/h4-9H,1-3H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2S75DTS
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM79910
PNG
(MLS001205953 | N-(3,4-Dimethoxy-phenyl)-N'-qui...)
Show SMILES COc1ccc(NC(=O)C(=O)Nc2cccc3cccnc23)cc1OC
Show InChI InChI=1S/C19H17N3O4/c1-25-15-9-8-13(11-16(15)26-2)21-18(23)19(24)22-14-7-3-5-12-6-4-10-20-17(12)14/h3-11H,1-2H3,(H,21,23)(H,22,24)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2S75DTS
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM79912
PNG
((4aS,8R,8aS)-2-(3,4-dichlorobenzyl)-1-keto-N-pheny...)
Show SMILES Clc1ccc(CN2CC[C@H]3C=CC[C@H]([C@H]3C2=O)C(=O)Nc2ccccc2)cc1Cl |c:10|
Show InChI InChI=1S/C23H22Cl2N2O2/c24-19-10-9-15(13-20(19)25)14-27-12-11-16-5-4-8-18(21(16)23(27)29)22(28)26-17-6-2-1-3-7-17/h1-7,9-10,13,16,18,21H,8,11-12,14H2,(H,26,28)/t16-,18-,21+/m1/s1
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2S75DTS
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM79955
PNG
(1H-indole-4-carboxylic acid 4-[[5-(1-naphthalenyl)...)
Show SMILES O=C(OCC#CCSc1nnc(o1)-c1cccc2ccccc12)c1cccc2[nH]ccc12
Show InChI InChI=1S/C25H17N3O3S/c29-24(21-11-6-12-22-19(21)13-14-26-22)30-15-3-4-16-32-25-28-27-23(31-25)20-10-5-8-17-7-1-2-9-18(17)20/h1-2,5-14,26H,15-16H2
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2S75DTS
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM79843
PNG
((5E)-5-[(Z)-2-methyl-3-phenyl-prop-2-enylidene]-2-...)
Show SMILES C\C(\C=C1\SC(=NC1=O)N1CCOCC1)=C\c1ccccc1 |c:5|
Show InChI InChI=1S/C17H18N2O2S/c1-13(11-14-5-3-2-4-6-14)12-15-16(20)18-17(22-15)19-7-9-21-10-8-19/h2-6,11-12H,7-10H2,1H3/b13-11-,15-12+
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2S75DTS
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM79938
PNG
(1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-methoxyphen...)
Show SMILES COc1cccc(C=NNC(=O)c2nnn(c2CN(C)c2ccccc2)-c2nonc2N)c1
Show InChI InChI=1S/C21H21N9O3/c1-29(15-8-4-3-5-9-15)13-17-18(24-28-30(17)20-19(22)26-33-27-20)21(31)25-23-12-14-7-6-10-16(11-14)32-2/h3-12H,13H2,1-2H3,(H2,22,26)(H,25,31)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2S75DTS
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM79933
PNG
((2S)-2-[[5-[benzyl(methyl)carbamoyl]-1H-imidazole-...)
Show SMILES CN(Cc1ccccc1)C(=O)c1nc[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C
Show InChI InChI=1S/C26H30N4O4/c1-26(2,3)34-25(33)20(15-18-11-7-5-8-12-18)29-23(31)21-22(28-17-27-21)24(32)30(4)16-19-13-9-6-10-14-19/h5-14,17,20H,15-16H2,1-4H3,(H,27,28)(H,29,31)/t20-/m0/s1
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2S75DTS
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM79963
PNG
(2-[(3R,6R,8Z,11S)-3-tert-butyl-6-[2-[[(2R)-1-hydro...)
Show SMILES CC(C)(C)OC(=O)C[C@@H]1C\C=C/C[C@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N[C@@H](COC1=O)C(C)(C)C |c:10|
Show InChI InChI=1S/C31H46N2O7/c1-30(2,3)25-20-39-29(38)23(18-27(36)40-31(4,5)6)15-11-10-14-22(28(37)33-25)17-26(35)32-24(19-34)16-21-12-8-7-9-13-21/h7-13,22-25,34H,14-20H2,1-6H3,(H,32,35)(H,33,37)/b11-10-/t22-,23+,24-,25+/m1/s1
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2S75DTS
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM79830
PNG
(2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-benzhy...)
Show SMILES CN(C(c1ccccc1)c1ccccc1)C(=O)CSc1nc(cn1N)-c1ccccc1
Show InChI InChI=1S/C25H24N4OS/c1-28(24(20-13-7-3-8-14-20)21-15-9-4-10-16-21)23(30)18-31-25-27-22(17-29(25)26)19-11-5-2-6-12-19/h2-17,24H,18,26H2,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2S75DTS
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM79927
PNG
(MLS000937074 | N-(3-methylsulfanylphenyl)-1-thioph...)
Show SMILES CSc1cccc(NC(=O)C2CCCN(C2)S(=O)(=O)c2cccs2)c1
Show InChI InChI=1S/C17H20N2O3S3/c1-23-15-7-2-6-14(11-15)18-17(20)13-5-3-9-19(12-13)25(21,22)16-8-4-10-24-16/h2,4,6-8,10-11,13H,3,5,9,12H2,1H3,(H,18,20)
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n/an/a 546n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2S75DTS
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM79855
PNG
(MLS000588796 | N-(9-Ethyl-9H-carbazol-3-yl)-3,5-di...)
Show SMILES CCn1c2ccccc2c2cc(NC(=O)c3cc(OC)cc(OC)c3)ccc12
Show InChI InChI=1S/C23H22N2O3/c1-4-25-21-8-6-5-7-19(21)20-13-16(9-10-22(20)25)24-23(26)15-11-17(27-2)14-18(12-15)28-3/h5-14H,4H2,1-3H3,(H,24,26)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2S75DTS
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM79891
PNG
((3,5-dimethyl-1-phenyl-4-pyrazolyl)-bis(1-ethenyl-...)
Show SMILES Cc1nn(c(C)c1P(=S)(c1nccn1C=C)c1nccn1C=C)-c1ccccc1
Show InChI InChI=1S/C21H21N6PS/c1-5-25-14-12-22-20(25)28(29,21-23-13-15-26(21)6-2)19-16(3)24-27(17(19)4)18-10-8-7-9-11-18/h5-15H,1-2H2,3-4H3
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n/an/a 571n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2S75DTS
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM79926
PNG
(MLS000912821 | N-[2-(4-chlorophenyl)ethyl]-2-(N-(3...)
Show SMILES Cc1noc(C)c1S(=O)(=O)N(CC(=O)NCCc1ccc(Cl)cc1)c1ccc(C)cc1
Show InChI InChI=1S/C22H24ClN3O4S/c1-15-4-10-20(11-5-15)26(31(28,29)22-16(2)25-30-17(22)3)14-21(27)24-13-12-18-6-8-19(23)9-7-18/h4-11H,12-14H2,1-3H3,(H,24,27)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2S75DTS
More data for this
Ligand-Target Pair
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* indicates data uncertainty>20%