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PubChem AID 504699

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 receptor 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 382n/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/Q2WW7G4W
More data for this
Ligand-Target Pair
Orexin receptor 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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n/an/a 426n/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/Q2WW7G4W
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM52289
PNG
(5-(2,4-dimethoxybenzylidene)-2-(2-methoxyphenyl)th...)
Show SMILES COc1ccc(C=c2sc3nc(nn3c2=O)-c2ccccc2OC)c(OC)c1
Show InChI InChI=1S/C20H17N3O4S/c1-25-13-9-8-12(16(11-13)27-3)10-17-19(24)23-20(28-17)21-18(22-23)14-6-4-5-7-15(14)26-2/h4-11H,1-3H3
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n/an/a 526n/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/Q2WW7G4W
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM75994
PNG
(1-(2-thienyl)-2-[[6-(2-thienyl)pyridazin-3-yl]thio...)
Show SMILES O=C(CSc1ccc(nn1)-c1cccs1)c1cccs1
Show InChI InChI=1S/C14H10N2OS3/c17-11(13-4-2-8-19-13)9-20-14-6-5-10(15-16-14)12-3-1-7-18-12/h1-8H,9H2
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n/an/a>614n/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/Q2WW7G4W
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM79850
PNG
((fluoren-9-ylideneamino) 3,4-dimethoxybenzoate | 3...)
Show SMILES COc1ccc(cc1OC)C(=O)ON=C1c2ccccc2-c2ccccc12
Show InChI InChI=1S/C22H17NO4/c1-25-19-12-11-14(13-20(19)26-2)22(24)27-23-21-17-9-5-3-7-15(17)16-8-4-6-10-18(16)21/h3-13H,1-2H3
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n/an/a 767n/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/Q2WW7G4W
More data for this
Ligand-Target Pair
Orexin receptor 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 800n/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/Q2WW7G4W
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM79831
PNG
(4-[(3,5-dimethyl-4-isoxazolyl)methoxy]benzoic acid...)
Show SMILES Cc1noc(C)c1COc1ccc(cc1)C(=O)OCC(=O)N1CC(=O)Nc2ccccc12
Show InChI InChI=1S/C23H21N3O6/c1-14-18(15(2)32-25-14)12-30-17-9-7-16(8-10-17)23(29)31-13-22(28)26-11-21(27)24-19-5-3-4-6-20(19)26/h3-10H,11-13H2,1-2H3,(H,24,27)
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n/an/a 861n/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/Q2WW7G4W
More data for this
Ligand-Target Pair
Orexin receptor 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
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 878n/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/Q2WW7G4W
More data for this
Ligand-Target Pair
Orexin receptor 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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n/an/a 965n/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/Q2WW7G4W
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM79802
PNG
(2-(1,3-dithiol-2-ylidene)-2-(4-phenyl-1,3-thiazol-...)
Show SMILES N#CC(=C1SC=CS1)c1nc(cs1)-c1ccccc1
Show InChI InChI=1S/C14H8N2S3/c15-8-11(14-17-6-7-18-14)13-16-12(9-19-13)10-4-2-1-3-5-10/h1-7,9H
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n/an/a 1.02E+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/Q2WW7G4W
More data for this
Ligand-Target Pair
Orexin receptor 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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n/an/a 1.08E+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/Q2WW7G4W
More data for this
Ligand-Target Pair
Orexin receptor 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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n/an/a 1.13E+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/Q2WW7G4W
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM40970
PNG
(MLS000087892 | N-(2-methylsulfanyl-[1,3]thiazolo[4...)
Show SMILES CSc1nc2ccc3nc(NC(=O)c4cccs4)sc3c2s1
Show InChI InChI=1S/C14H9N3OS4/c1-19-14-16-8-5-4-7-10(11(8)22-14)21-13(15-7)17-12(18)9-3-2-6-20-9/h2-6H,1H3,(H,15,17,18)
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n/an/a 1.23E+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/Q2WW7G4W
More data for this
Ligand-Target Pair
Orexin receptor 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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n/an/a 1.34E+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/Q2WW7G4W
More data for this
Ligand-Target Pair
Orexin receptor 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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n/an/a 1.38E+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/Q2WW7G4W
More data for this
Ligand-Target Pair
Orexin receptor 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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n/an/a 1.41E+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/Q2WW7G4W
More data for this
Ligand-Target Pair
Orexin receptor 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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n/an/a 1.46E+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/Q2WW7G4W
More data for this
Ligand-Target Pair
Orexin receptor 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
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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n/an/a 1.62E+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/Q2WW7G4W
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM79957
PNG
(2-[2-(3-aminophenyl)ethynyl]-10-methyl-9-acridinon...)
Show SMILES Cn1c2ccccc2c(=O)c2cc(ccc12)C#Cc1cccc(N)c1
Show InChI InChI=1S/C22H16N2O/c1-24-20-8-3-2-7-18(20)22(25)19-14-16(11-12-21(19)24)10-9-15-5-4-6-17(23)13-15/h2-8,11-14H,23H2,1H3
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n/an/a 1.69E+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/Q2WW7G4W
More data for this
Ligand-Target Pair
Orexin receptor 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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n/an/a 1.76E+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/Q2WW7G4W
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM79817
PNG
(7-(diethylamino)-3-(1-methyl-2-benzimidazolyl)-1-b...)
Show SMILES CCN(CC)c1ccc2cc(-c3nc4ccccc4n3C)c(=O)oc2c1
Show InChI InChI=1S/C21H21N3O2/c1-4-24(5-2)15-11-10-14-12-16(21(25)26-19(14)13-15)20-22-17-8-6-7-9-18(17)23(20)3/h6-13H,4-5H2,1-3H3
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n/an/a 1.77E+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/Q2WW7G4W
More data for this
Ligand-Target Pair
Orexin receptor 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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n/an/a 1.97E+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/Q2WW7G4W
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM79943
PNG
(MLS001237415 | N-[2-(2,3-dihydroindol-1-yl)-2-(2-f...)
Show SMILES COc1ccc(OC)c(c1)S(=O)(=O)NCC(N1CCc2ccccc12)c1ccco1
Show InChI InChI=1S/C22H24N2O5S/c1-27-17-9-10-21(28-2)22(14-17)30(25,26)23-15-19(20-8-5-13-29-20)24-12-11-16-6-3-4-7-18(16)24/h3-10,13-14,19,23H,11-12,15H2,1-2H3
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n/an/a 2.00E+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/Q2WW7G4W
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM79827
PNG
(MLS000522243 | N-(2-methylsulfanyl-[1,3]thiazolo[4...)
Show SMILES CSc1nc2ccc3nc(NC(=O)c4ccccc4)sc3c2s1
Show InChI InChI=1S/C16H11N3OS3/c1-21-16-18-11-8-7-10-12(13(11)23-16)22-15(17-10)19-14(20)9-5-3-2-4-6-9/h2-8H,1H3,(H,17,19,20)
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n/an/a 2.05E+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/Q2WW7G4W
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM58583
PNG
(6-(1H-indol-5-yl)-1-methoxy-9-xanthenone | 6-(1H-i...)
Show SMILES COc1cccc2oc3cc(ccc3c(=O)c12)-c1ccc2[nH]ccc2c1
Show InChI InChI=1S/C22H15NO3/c1-25-18-3-2-4-19-21(18)22(24)16-7-5-14(12-20(16)26-19)13-6-8-17-15(11-13)9-10-23-17/h2-12,23H,1H3
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n/an/a 2.08E+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/Q2WW7G4W
More data for this
Ligand-Target Pair
Orexin receptor 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 2.18E+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/Q2WW7G4W
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM51013
PNG
(1,2,4-trifluoro-N,N,9-trimethyl-3-acridinamine | 1...)
Show SMILES CN(C)c1c(F)c(F)c2c(C)c3ccccc3nc2c1F
Show InChI InChI=1S/C16H13F3N2/c1-8-9-6-4-5-7-10(9)20-15-11(8)12(17)13(18)16(14(15)19)21(2)3/h4-7H,1-3H3
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n/an/a 2.19E+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/Q2WW7G4W
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM79893
PNG
((5Z)-2-(3,4-dimethylanilino)-5-[(1-methyl-2-pyrrol...)
Show SMILES Cc1ccc(NC2=NC(=O)C(S2)=Cc2cccn2C)cc1C
Show InChI InChI=1S/C17H17N3OS/c1-11-6-7-13(9-12(11)2)18-17-19-16(21)15(22-17)10-14-5-4-8-20(14)3/h4-10H,1-3H3,(H,18,19,21)
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n/an/a 2.24E+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/Q2WW7G4W
More data for this
Ligand-Target Pair
Orexin receptor 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 2.29E+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/Q2WW7G4W
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM79828
PNG
(MLS000533267 | N'-{[5-(2,3-dichlorophenyl)-2-f...)
Show SMILES Clc1cccc(-c2ccc(C=NNC(=O)C3C(CNC3=O)c3ccccc3)o2)c1Cl
Show InChI InChI=1S/C22H17Cl2N3O3/c23-17-8-4-7-15(20(17)24)18-10-9-14(30-18)11-26-27-22(29)19-16(12-25-21(19)28)13-5-2-1-3-6-13/h1-11,16,19H,12H2,(H,25,28)(H,27,29)
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n/an/a 2.32E+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/Q2WW7G4W
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM79952
PNG
(6-[(1-hydroxy-2-naphthoyl)oxymethyl]-2-keto-4-meth...)
Show SMILES CCOC(=O)C1C(C)NC(=O)N=C1COC(=O)c1ccc2ccccc2c1O
Show InChI InChI=1S/C20H20N2O6/c1-3-27-19(25)16-11(2)21-20(26)22-15(16)10-28-18(24)14-9-8-12-6-4-5-7-13(12)17(14)23/h4-9,11,16,23H,3,10H2,1-2H3,(H,21,26)
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n/an/a 2.35E+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/Q2WW7G4W
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM57221
PNG
(3-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1-phenyl-th...)
Show SMILES Cc1cnc(NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)s1
Show InChI InChI=1S/C17H14N4OS2/c1-10-9-18-17(23-10)19-15(22)14-8-13-11(2)20-21(16(13)24-14)12-6-4-3-5-7-12/h3-9H,1-2H3,(H,18,19,22)
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n/an/a 2.37E+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/Q2WW7G4W
More data for this
Ligand-Target Pair
Orexin receptor 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 2.37E+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/Q2WW7G4W
More data for this
Ligand-Target Pair
Orexin receptor 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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n/an/a 2.42E+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/Q2WW7G4W
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM67219
PNG
((6E)-6-[(2-methyl-2-phenyl-hydrazinyl)methylidene]...)
Show SMILES CN(\[NH+]=C\[c-]1cc(ccc1=O)[N+]([O-])=O)c1ccccc1
Show InChI InChI=1S/C14H12N3O3/c1-16(12-5-3-2-4-6-12)15-10-11-9-13(17(19)20)7-8-14(11)18/h2-10H,1H3/q-1/p+1/b15-10+
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n/an/a 2.48E+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/Q2WW7G4W
More data for this
Ligand-Target Pair
Orexin receptor 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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n/an/a 2.58E+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/Q2WW7G4W
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM79898
PNG
(4-amino-3-methyl-N'-(phenylmethylene)-2-thioxo...)
Show SMILES Cn1c(N)c(sc1=S)C(=O)NN=Cc1ccccc1
Show InChI InChI=1S/C12H12N4OS2/c1-16-10(13)9(19-12(16)18)11(17)15-14-7-8-5-3-2-4-6-8/h2-7H,13H2,1H3,(H,15,17)
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n/an/a 2.75E+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/Q2WW7G4W
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM66391
PNG
(MLS000326818 | N'-[(E)-(3-methylphenyl)methyli...)
Show SMILES Cc1cccc(C=NNC(=O)c2cc3CCc4ccccc4-c3s2)c1
Show InChI InChI=1S/C21H18N2OS/c1-14-5-4-6-15(11-14)13-22-23-21(24)19-12-17-10-9-16-7-2-3-8-18(16)20(17)25-19/h2-8,11-13H,9-10H2,1H3,(H,23,24)
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n/an/a 2.81E+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/Q2WW7G4W
More data for this
Ligand-Target Pair
Orexin receptor 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
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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n/an/a 2.83E+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/Q2WW7G4W
More data for this
Ligand-Target Pair
Orexin receptor 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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n/an/a 2.87E+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/Q2WW7G4W
More data for this
Ligand-Target Pair
Orexin receptor 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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n/an/a 2.99E+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/Q2WW7G4W
More data for this
Ligand-Target Pair
Orexin receptor 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 3.03E+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/Q2WW7G4W
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM79847
PNG
(MLS000580072 | N-(9-ethyl-3-carbazolyl)-2,3-dimeth...)
Show SMILES CCn1c2ccccc2c2cc(NC(=O)c3cccc(OC)c3OC)ccc12
Show InChI InChI=1S/C23H22N2O3/c1-4-25-19-10-6-5-8-16(19)18-14-15(12-13-20(18)25)24-23(26)17-9-7-11-21(27-2)22(17)28-3/h5-14H,4H2,1-3H3,(H,24,26)
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n/an/a 3.08E+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/Q2WW7G4W
More data for this
Ligand-Target Pair
Orexin receptor 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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n/an/a 3.10E+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/Q2WW7G4W
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM61664
PNG
(1-anilino-3-(4-chlorophenyl)-1H-pyrrole-2,5-dione ...)
Show SMILES Clc1ccc(cc1)C1=CC(=O)N(Nc2ccccc2)C1=O
Show InChI InChI=1S/C16H11ClN2O2/c17-12-8-6-11(7-9-12)14-10-15(20)19(16(14)21)18-13-4-2-1-3-5-13/h1-10,18H
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n/an/a 3.12E+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/Q2WW7G4W
More data for this
Ligand-Target Pair
Orexin receptor 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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n/an/a 3.14E+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/Q2WW7G4W
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM76454
PNG
((6Z)-6-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,2...)
Show SMILES COc1ccc(C=Cc2nnc([nH]2)-c2ccccc2O)cc1OC
Show InChI InChI=1S/C18H17N3O3/c1-23-15-9-7-12(11-16(15)24-2)8-10-17-19-18(21-20-17)13-5-3-4-6-14(13)22/h3-11,22H,1-2H3,(H,19,20,21)/b10-8+
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n/an/a 3.21E+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/Q2WW7G4W
More data for this
Ligand-Target Pair
Orexin receptor 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
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 3.22E+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/Q2WW7G4W
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM79856
PNG
(3-Chloro-benzo[b]thiophene-2-carboxylic acid [1-(2...)
Show SMILES Clc1[nH]c2ccccc2c1C=NNC(=O)c1sc2ccccc2c1Cl
Show InChI InChI=1S/C18H11Cl2N3OS/c19-15-11-6-2-4-8-14(11)25-16(15)18(24)23-21-9-12-10-5-1-3-7-13(10)22-17(12)20/h1-9,22H,(H,23,24)/b21-9+
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n/an/a 3.23E+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/Q2WW7G4W
More data for this
Ligand-Target Pair
Orexin receptor 1


(Homo sapiens (Human))
BDBM79967
PNG
(2-[(1S,3R,12bS)-12b-ethyl-1-[4-(2-furoyl)piperazin...)
Show SMILES CC[C@@]12[C@H](C[C@H](CC(=O)NC\C=C(/C)CCC=C(C)C)C(=O)N1CCc1c2[nH]c2cc(ccc12)-c1ccco1)C(=O)N1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C43H51N5O6/c1-5-43-34(41(51)46-19-21-47(22-20-46)42(52)37-12-8-24-54-37)25-31(27-38(49)44-17-15-29(4)10-6-9-28(2)3)40(50)48(43)18-16-33-32-14-13-30(36-11-7-23-53-36)26-35(32)45-39(33)43/h7-9,11-15,23-24,26,31,34,45H,5-6,10,16-22,25,27H2,1-4H3,(H,44,49)/b29-15+/t31-,34-,43+/m1/s1
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n/an/a 3.23E+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/Q2WW7G4W
More data for this
Ligand-Target Pair
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* indicates data uncertainty>20%