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Compile Data Set for Download or QSAR

Found 192 hits with Last Name = 'cube' and Initial = 'rv'   
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 type 2


(Homo sapiens (Human))
BDBM50028045
PNG
(CHEMBL3338852)
Show SMILES COc1ccc(CNC(=O)c2cc(ccc2-c2ccccc2)-c2cncc(C)c2)nc1OC
Show InChI InChI=1S/C27H25N3O3/c1-18-13-21(16-28-15-18)20-9-11-23(19-7-5-4-6-8-19)24(14-20)26(31)29-17-22-10-12-25(32-2)27(30-22)33-3/h4-16H,17H2,1-3H3,(H,29,31)
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0.300n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of (S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R ex...


Bioorg Med Chem Lett 24: 4884-90 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.041
BindingDB Entry DOI: 10.7270/Q2GX4D4J
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50028040
PNG
(CHEMBL3338846)
Show SMILES COc1ccc(CNC(=O)c2cc(cnc2-c2ccccc2)-c2cncc(C)c2)nc1OC
Show InChI InChI=1S/C26H24N4O3/c1-17-11-19(14-27-13-17)20-12-22(24(28-15-20)18-7-5-4-6-8-18)25(31)29-16-21-9-10-23(32-2)26(30-21)33-3/h4-15H,16H2,1-3H3,(H,29,31)
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0.300n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of (S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R ex...


Bioorg Med Chem Lett 24: 4884-90 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.041
BindingDB Entry DOI: 10.7270/Q2GX4D4J
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM106968
PNG
(US8592457, 1-5)
Show SMILES COc1ccc(CNC(=O)c2cc(ncc2-c2ccccc2)-c2cncc(C)c2)nc1OC
Show InChI InChI=1S/C26H24N4O3/c1-17-11-19(14-27-13-17)23-12-21(22(16-28-23)18-7-5-4-6-8-18)25(31)29-15-20-9-10-24(32-2)26(30-20)33-3/h4-14,16H,15H2,1-3H3,(H,29,31)
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0.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of (S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R ex...


Bioorg Med Chem Lett 24: 4884-90 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.041
BindingDB Entry DOI: 10.7270/Q2GX4D4J
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM106970
PNG
(US8592457, 1-16)
Show SMILES COc1ccc(CNC(=O)c2cc(ncc2-c2cccc(F)c2)-c2cncc(C)c2)nc1OC
Show InChI InChI=1S/C26H23FN4O3/c1-16-9-18(13-28-12-16)23-11-21(22(15-29-23)17-5-4-6-19(27)10-17)25(32)30-14-20-7-8-24(33-2)26(31-20)34-3/h4-13,15H,14H2,1-3H3,(H,30,32)
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0.900n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of (S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R ex...


Bioorg Med Chem Lett 24: 4884-90 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.041
BindingDB Entry DOI: 10.7270/Q2GX4D4J
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM106971
PNG
(US8592457, 7-5)
Show SMILES COc1ccc(CNC(=O)c2cc(ncc2-c2nccs2)-c2cncc(C)c2)nc1OC
Show InChI InChI=1S/C23H21N5O3S/c1-14-8-15(11-24-10-14)19-9-17(18(13-26-19)23-25-6-7-32-23)21(29)27-12-16-4-5-20(30-2)22(28-16)31-3/h4-11,13H,12H2,1-3H3,(H,27,29)
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1.10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of (S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R ex...


Bioorg Med Chem Lett 24: 4884-90 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.041
BindingDB Entry DOI: 10.7270/Q2GX4D4J
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50028049
PNG
(CHEMBL3338857)
Show SMILES COc1ccc(CNC(=O)c2cc(ncc2-c2ccccn2)-c2cncc(C)c2)nc1OC
Show InChI InChI=1S/C25H23N5O3/c1-16-10-17(13-26-12-16)22-11-19(20(15-28-22)21-6-4-5-9-27-21)24(31)29-14-18-7-8-23(32-2)25(30-18)33-3/h4-13,15H,14H2,1-3H3,(H,29,31)
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1.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of (S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R ex...


Bioorg Med Chem Lett 24: 4884-90 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.041
BindingDB Entry DOI: 10.7270/Q2GX4D4J
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50028042
PNG
(CHEMBL3338849)
Show SMILES COc1ccc(CNC(=O)c2nc(cnc2-c2ccccc2)-c2cncc(C)c2)nc1OC
Show InChI InChI=1S/C25H23N5O3/c1-16-11-18(13-26-12-16)20-15-27-22(17-7-5-4-6-8-17)23(30-20)24(31)28-14-19-9-10-21(32-2)25(29-19)33-3/h4-13,15H,14H2,1-3H3,(H,28,31)
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1.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of (S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R ex...


Bioorg Med Chem Lett 24: 4884-90 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.041
BindingDB Entry DOI: 10.7270/Q2GX4D4J
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50028048
PNG
(CHEMBL3338855)
Show SMILES COc1ccc(CNC(=O)c2cc(ncc2-c2ccccc2F)-c2cncc(C)c2)nc1OC
Show InChI InChI=1S/C26H23FN4O3/c1-16-10-17(13-28-12-16)23-11-20(21(15-29-23)19-6-4-5-7-22(19)27)25(32)30-14-18-8-9-24(33-2)26(31-18)34-3/h4-13,15H,14H2,1-3H3,(H,30,32)
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1.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of (S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R ex...


Bioorg Med Chem Lett 24: 4884-90 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.041
BindingDB Entry DOI: 10.7270/Q2GX4D4J
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50028039
PNG
(CHEMBL3338864)
Show SMILES COc1ccc(CNC(=O)c2cc(ncc2-c2cnn(C)c2)-c2cncc(C)c2)nc1OC
Show InChI InChI=1S/C24H24N6O3/c1-15-7-16(10-25-9-15)21-8-19(20(13-26-21)17-11-28-30(2)14-17)23(31)27-12-18-5-6-22(32-3)24(29-18)33-4/h5-11,13-14H,12H2,1-4H3,(H,27,31)
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4.10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of (S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R ex...


Bioorg Med Chem Lett 24: 4884-90 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.041
BindingDB Entry DOI: 10.7270/Q2GX4D4J
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50028037
PNG
(CHEMBL3338862)
Show SMILES COc1ccc(CNC(=O)c2cc(ncc2N2CCCC2)-c2cncc(C)c2)nc1OC
Show InChI InChI=1S/C24H27N5O3/c1-16-10-17(13-25-12-16)20-11-19(21(15-26-20)29-8-4-5-9-29)23(30)27-14-18-6-7-22(31-2)24(28-18)32-3/h6-7,10-13,15H,4-5,8-9,14H2,1-3H3,(H,27,30)
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4.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of (S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R ex...


Bioorg Med Chem Lett 24: 4884-90 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.041
BindingDB Entry DOI: 10.7270/Q2GX4D4J
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50028057
PNG
(CHEMBL3338860)
Show SMILES COc1ccc(CNC(=O)c2cc(ncc2-c2cncc(F)c2)-c2cncc(C)c2)nc1OC
Show InChI InChI=1S/C25H22FN5O3/c1-15-6-17(11-27-9-15)22-8-20(21(14-29-22)16-7-18(26)12-28-10-16)24(32)30-13-19-4-5-23(33-2)25(31-19)34-3/h4-12,14H,13H2,1-3H3,(H,30,32)
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5.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of (S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R ex...


Bioorg Med Chem Lett 24: 4884-90 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.041
BindingDB Entry DOI: 10.7270/Q2GX4D4J
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50028050
PNG
(CHEMBL3338858)
Show SMILES COc1ccc(CNC(=O)c2cc(ncc2-c2cnccn2)-c2cncc(C)c2)nc1OC
Show InChI InChI=1S/C24H22N6O3/c1-15-8-16(11-26-10-15)20-9-18(19(13-28-20)21-14-25-6-7-27-21)23(31)29-12-17-4-5-22(32-2)24(30-17)33-3/h4-11,13-14H,12H2,1-3H3,(H,29,31)
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7.60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of (S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R ex...


Bioorg Med Chem Lett 24: 4884-90 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.041
BindingDB Entry DOI: 10.7270/Q2GX4D4J
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50028046
PNG
(CHEMBL3338853)
Show SMILES COc1ccc(CNC(=O)c2cc(nc3onc(-c4ccccc4)c23)-c2cncc(C)c2)nc1OC
Show InChI InChI=1S/C27H23N5O4/c1-16-11-18(14-28-13-16)21-12-20(23-24(32-36-27(23)31-21)17-7-5-4-6-8-17)25(33)29-15-19-9-10-22(34-2)26(30-19)35-3/h4-14H,15H2,1-3H3,(H,29,33)
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9n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of (S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R ex...


Bioorg Med Chem Lett 24: 4884-90 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.041
BindingDB Entry DOI: 10.7270/Q2GX4D4J
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50028038
PNG
(CHEMBL3338863)
Show SMILES COc1ccc(CNC(=O)c2cc(ncc2N2CCC2)-c2cncc(C)c2)nc1OC
Show InChI InChI=1S/C23H25N5O3/c1-15-9-16(12-24-11-15)19-10-18(20(14-25-19)28-7-4-8-28)22(29)26-13-17-5-6-21(30-2)23(27-17)31-3/h5-6,9-12,14H,4,7-8,13H2,1-3H3,(H,26,29)
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10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of (S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R ex...


Bioorg Med Chem Lett 24: 4884-90 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.041
BindingDB Entry DOI: 10.7270/Q2GX4D4J
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50028044
PNG
(CHEMBL3338851)
Show SMILES COc1ccc(CNC(=O)c2cc(nnc2-c2ccccc2)-c2cncc(C)c2)nc1OC
Show InChI InChI=1S/C25H23N5O3/c1-16-11-18(14-26-13-16)21-12-20(23(30-29-21)17-7-5-4-6-8-17)24(31)27-15-19-9-10-22(32-2)25(28-19)33-3/h4-14H,15H2,1-3H3,(H,27,31)
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11n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of (S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R ex...


Bioorg Med Chem Lett 24: 4884-90 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.041
BindingDB Entry DOI: 10.7270/Q2GX4D4J
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50028043
PNG
(CHEMBL3338850)
Show SMILES COc1ccc(CNC(=O)c2nc(ncc2-c2ccccc2)-c2cncc(C)c2)nc1OC
Show InChI InChI=1S/C25H23N5O3/c1-16-11-18(13-26-12-16)23-27-15-20(17-7-5-4-6-8-17)22(30-23)24(31)28-14-19-9-10-21(32-2)25(29-19)33-3/h4-13,15H,14H2,1-3H3,(H,28,31)
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11n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of (S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R ex...


Bioorg Med Chem Lett 24: 4884-90 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.041
BindingDB Entry DOI: 10.7270/Q2GX4D4J
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50028041
PNG
(CHEMBL3338847)
Show SMILES COc1ccc(CNC(=O)c2nc(ccc2-c2ccccc2)-c2cncc(C)c2)nc1OC
Show InChI InChI=1S/C26H24N4O3/c1-17-13-19(15-27-14-17)22-11-10-21(18-7-5-4-6-8-18)24(30-22)25(31)28-16-20-9-12-23(32-2)26(29-20)33-3/h4-15H,16H2,1-3H3,(H,28,31)
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43n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of (S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R ex...


Bioorg Med Chem Lett 24: 4884-90 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.041
BindingDB Entry DOI: 10.7270/Q2GX4D4J
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50028058
PNG
(CHEMBL3338861)
Show SMILES COc1ccc(CNC(=O)c2cc(ncc2N2CCOCC2)-c2cncc(C)c2)nc1OC
Show InChI InChI=1S/C24H27N5O4/c1-16-10-17(13-25-12-16)20-11-19(21(15-26-20)29-6-8-33-9-7-29)23(30)27-14-18-4-5-22(31-2)24(28-18)32-3/h4-5,10-13,15H,6-9,14H2,1-3H3,(H,27,30)
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75n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of (S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R ex...


Bioorg Med Chem Lett 24: 4884-90 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.041
BindingDB Entry DOI: 10.7270/Q2GX4D4J
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50028047
PNG
(CHEMBL3338854)
Show SMILES COc1ccc(CNC(=O)c2sc(nc2-c2cccc(F)c2)-c2cncc(C)c2)nc1OC
Show InChI InChI=1S/C24H21FN4O3S/c1-14-9-16(12-26-11-14)24-29-20(15-5-4-6-17(25)10-15)21(33-24)22(30)27-13-18-7-8-19(31-2)23(28-18)32-3/h4-12H,13H2,1-3H3,(H,27,30)
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140n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of (S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R ex...


Bioorg Med Chem Lett 24: 4884-90 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.041
BindingDB Entry DOI: 10.7270/Q2GX4D4J
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50028056
PNG
(CHEMBL3338859)
Show SMILES COc1ccc(CNC(=O)c2cc(ncc2-c2ccnnc2)-c2cncc(C)c2)nc1OC
Show InChI InChI=1S/C24H22N6O3/c1-15-8-17(11-25-10-15)21-9-19(20(14-26-21)16-6-7-28-29-12-16)23(31)27-13-18-4-5-22(32-2)24(30-18)33-3/h4-12,14H,13H2,1-3H3,(H,27,31)
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193n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of (S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R ex...


Bioorg Med Chem Lett 24: 4884-90 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.041
BindingDB Entry DOI: 10.7270/Q2GX4D4J
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50028040
PNG
(CHEMBL3338846)
Show SMILES COc1ccc(CNC(=O)c2cc(cnc2-c2ccccc2)-c2cncc(C)c2)nc1OC
Show InChI InChI=1S/C26H24N4O3/c1-17-11-19(14-27-13-17)20-12-22(24(28-15-20)18-7-5-4-6-8-18)25(31)29-16-21-9-10-23(32-2)26(30-21)33-3/h4-15H,16H2,1-3H3,(H,29,31)
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720n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of N-cyclobutyl-5-methyl-N-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R I408...


Bioorg Med Chem Lett 24: 4884-90 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.041
BindingDB Entry DOI: 10.7270/Q2GX4D4J
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50028039
PNG
(CHEMBL3338864)
Show SMILES COc1ccc(CNC(=O)c2cc(ncc2-c2cnn(C)c2)-c2cncc(C)c2)nc1OC
Show InChI InChI=1S/C24H24N6O3/c1-15-7-16(10-25-9-15)21-8-19(20(13-26-21)17-11-28-30(2)14-17)23(31)27-12-18-5-6-22(32-3)24(29-18)33-4/h5-11,13-14H,12H2,1-4H3,(H,27,31)
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930n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of N-cyclobutyl-5-methyl-N-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R I408...


Bioorg Med Chem Lett 24: 4884-90 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.041
BindingDB Entry DOI: 10.7270/Q2GX4D4J
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50028045
PNG
(CHEMBL3338852)
Show SMILES COc1ccc(CNC(=O)c2cc(ccc2-c2ccccc2)-c2cncc(C)c2)nc1OC
Show InChI InChI=1S/C27H25N3O3/c1-18-13-21(16-28-15-18)20-9-11-23(19-7-5-4-6-8-19)24(14-20)26(31)29-17-22-10-12-25(32-2)27(30-22)33-3/h4-16H,17H2,1-3H3,(H,29,31)
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1.00E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of N-cyclobutyl-5-methyl-N-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R I408...


Bioorg Med Chem Lett 24: 4884-90 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.041
BindingDB Entry DOI: 10.7270/Q2GX4D4J
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50028058
PNG
(CHEMBL3338861)
Show SMILES COc1ccc(CNC(=O)c2cc(ncc2N2CCOCC2)-c2cncc(C)c2)nc1OC
Show InChI InChI=1S/C24H27N5O4/c1-16-10-17(13-25-12-16)20-11-19(21(15-26-20)29-6-8-33-9-7-29)23(30)27-14-18-4-5-22(31-2)24(28-18)32-3/h4-5,10-13,15H,6-9,14H2,1-3H3,(H,27,30)
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1.50E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of N-cyclobutyl-5-methyl-N-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R I408...


Bioorg Med Chem Lett 24: 4884-90 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.041
BindingDB Entry DOI: 10.7270/Q2GX4D4J
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50028041
PNG
(CHEMBL3338847)
Show SMILES COc1ccc(CNC(=O)c2nc(ccc2-c2ccccc2)-c2cncc(C)c2)nc1OC
Show InChI InChI=1S/C26H24N4O3/c1-17-13-19(15-27-14-17)22-11-10-21(18-7-5-4-6-8-18)24(30-22)25(31)28-16-20-9-12-23(32-2)26(29-20)33-3/h4-15H,16H2,1-3H3,(H,28,31)
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2.40E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of N-cyclobutyl-5-methyl-N-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R I408...


Bioorg Med Chem Lett 24: 4884-90 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.041
BindingDB Entry DOI: 10.7270/Q2GX4D4J
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM106968
PNG
(US8592457, 1-5)
Show SMILES COc1ccc(CNC(=O)c2cc(ncc2-c2ccccc2)-c2cncc(C)c2)nc1OC
Show InChI InChI=1S/C26H24N4O3/c1-17-11-19(14-27-13-17)23-12-21(22(16-28-23)18-7-5-4-6-8-18)25(31)29-15-20-9-10-24(32-2)26(30-20)33-3/h4-14,16H,15H2,1-3H3,(H,29,31)
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2.70E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of N-cyclobutyl-5-methyl-N-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R I408...


Bioorg Med Chem Lett 24: 4884-90 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.041
BindingDB Entry DOI: 10.7270/Q2GX4D4J
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM106971
PNG
(US8592457, 7-5)
Show SMILES COc1ccc(CNC(=O)c2cc(ncc2-c2nccs2)-c2cncc(C)c2)nc1OC
Show InChI InChI=1S/C23H21N5O3S/c1-14-8-15(11-24-10-14)19-9-17(18(13-26-19)23-25-6-7-32-23)21(29)27-12-16-4-5-20(30-2)22(28-16)31-3/h4-11,13H,12H2,1-3H3,(H,27,29)
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3.60E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of N-cyclobutyl-5-methyl-N-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R I408...


Bioorg Med Chem Lett 24: 4884-90 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.041
BindingDB Entry DOI: 10.7270/Q2GX4D4J
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM106970
PNG
(US8592457, 1-16)
Show SMILES COc1ccc(CNC(=O)c2cc(ncc2-c2cccc(F)c2)-c2cncc(C)c2)nc1OC
Show InChI InChI=1S/C26H23FN4O3/c1-16-9-18(13-28-12-16)23-11-21(22(15-29-23)17-5-4-6-19(27)10-17)25(32)30-14-20-7-8-24(33-2)26(31-20)34-3/h4-13,15H,14H2,1-3H3,(H,30,32)
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4.00E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of N-cyclobutyl-5-methyl-N-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R I408...


Bioorg Med Chem Lett 24: 4884-90 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.041
BindingDB Entry DOI: 10.7270/Q2GX4D4J
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50028046
PNG
(CHEMBL3338853)
Show SMILES COc1ccc(CNC(=O)c2cc(nc3onc(-c4ccccc4)c23)-c2cncc(C)c2)nc1OC
Show InChI InChI=1S/C27H23N5O4/c1-16-11-18(14-28-13-16)21-12-20(23-24(32-36-27(23)31-21)17-7-5-4-6-8-17)25(33)29-15-19-9-10-22(34-2)26(30-19)35-3/h4-14H,15H2,1-3H3,(H,29,33)
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4.10E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of N-cyclobutyl-5-methyl-N-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R I408...


Bioorg Med Chem Lett 24: 4884-90 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.041
BindingDB Entry DOI: 10.7270/Q2GX4D4J
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM106968
PNG
(US8592457, 1-5)
Show SMILES COc1ccc(CNC(=O)c2cc(ncc2-c2ccccc2)-c2cncc(C)c2)nc1OC
Show InChI InChI=1S/C26H24N4O3/c1-17-11-19(14-27-13-17)23-12-21(22(16-28-23)18-7-5-4-6-8-18)25(31)29-15-20-9-10-24(32-2)26(30-20)33-3/h4-14,16H,15H2,1-3H3,(H,29,31)
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5.60E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 24: 4884-90 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.041
BindingDB Entry DOI: 10.7270/Q2GX4D4J
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50028049
PNG
(CHEMBL3338857)
Show SMILES COc1ccc(CNC(=O)c2cc(ncc2-c2ccccn2)-c2cncc(C)c2)nc1OC
Show InChI InChI=1S/C25H23N5O3/c1-16-10-17(13-26-12-16)22-11-19(20(15-28-22)21-6-4-5-9-27-21)24(31)29-14-18-7-8-23(32-2)25(30-18)33-3/h4-13,15H,14H2,1-3H3,(H,29,31)
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7.90E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of N-cyclobutyl-5-methyl-N-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R I408...


Bioorg Med Chem Lett 24: 4884-90 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.041
BindingDB Entry DOI: 10.7270/Q2GX4D4J
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50028042
PNG
(CHEMBL3338849)
Show SMILES COc1ccc(CNC(=O)c2nc(cnc2-c2ccccc2)-c2cncc(C)c2)nc1OC
Show InChI InChI=1S/C25H23N5O3/c1-16-11-18(13-26-12-16)20-15-27-22(17-7-5-4-6-8-17)23(30-20)24(31)28-14-19-9-10-21(32-2)25(29-19)33-3/h4-13,15H,14H2,1-3H3,(H,28,31)
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8.50E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of N-cyclobutyl-5-methyl-N-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R I408...


Bioorg Med Chem Lett 24: 4884-90 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.041
BindingDB Entry DOI: 10.7270/Q2GX4D4J
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50028048
PNG
(CHEMBL3338855)
Show SMILES COc1ccc(CNC(=O)c2cc(ncc2-c2ccccc2F)-c2cncc(C)c2)nc1OC
Show InChI InChI=1S/C26H23FN4O3/c1-16-10-17(13-28-12-16)23-11-20(21(15-29-23)19-6-4-5-7-22(19)27)25(32)30-14-18-8-9-24(33-2)26(31-18)34-3/h4-13,15H,14H2,1-3H3,(H,30,32)
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8.60E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of N-cyclobutyl-5-methyl-N-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R I408...


Bioorg Med Chem Lett 24: 4884-90 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.041
BindingDB Entry DOI: 10.7270/Q2GX4D4J
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50028059
PNG
(CHEMBL3338866)
Show SMILES COc1ccc(CNC(=O)c2cc(cnc2-c2ccccn2)-c2cncc(Cl)c2)nc1OC
Show InChI InChI=1S/C24H20ClN5O3/c1-32-21-7-6-18(30-24(21)33-2)14-29-23(31)19-10-16(15-9-17(25)13-26-11-15)12-28-22(19)20-5-3-4-8-27-20/h3-13H,14H2,1-2H3,(H,29,31)
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9.50E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 24: 4884-90 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.041
BindingDB Entry DOI: 10.7270/Q2GX4D4J
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50028047
PNG
(CHEMBL3338854)
Show SMILES COc1ccc(CNC(=O)c2sc(nc2-c2cccc(F)c2)-c2cncc(C)c2)nc1OC
Show InChI InChI=1S/C24H21FN4O3S/c1-14-9-16(12-26-11-14)24-29-20(15-5-4-6-17(25)10-15)21(33-24)22(30)27-13-18-7-8-19(31-2)23(28-18)32-3/h4-12H,13H2,1-3H3,(H,27,30)
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1.20E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of N-cyclobutyl-5-methyl-N-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R I408...


Bioorg Med Chem Lett 24: 4884-90 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.041
BindingDB Entry DOI: 10.7270/Q2GX4D4J
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50028037
PNG
(CHEMBL3338862)
Show SMILES COc1ccc(CNC(=O)c2cc(ncc2N2CCCC2)-c2cncc(C)c2)nc1OC
Show InChI InChI=1S/C24H27N5O3/c1-16-10-17(13-25-12-16)20-11-19(21(15-26-20)29-8-4-5-9-29)23(30)27-14-18-6-7-22(31-2)24(28-18)32-3/h6-7,10-13,15H,4-5,8-9,14H2,1-3H3,(H,27,30)
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1.40E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of N-cyclobutyl-5-methyl-N-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R I408...


Bioorg Med Chem Lett 24: 4884-90 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.041
BindingDB Entry DOI: 10.7270/Q2GX4D4J
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50028044
PNG
(CHEMBL3338851)
Show SMILES COc1ccc(CNC(=O)c2cc(nnc2-c2ccccc2)-c2cncc(C)c2)nc1OC
Show InChI InChI=1S/C25H23N5O3/c1-16-11-18(14-26-13-16)21-12-20(23(30-29-21)17-7-5-4-6-8-17)24(31)27-15-19-9-10-22(32-2)25(28-19)33-3/h4-14H,15H2,1-3H3,(H,27,31)
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1.50E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of N-cyclobutyl-5-methyl-N-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R I408...


Bioorg Med Chem Lett 24: 4884-90 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.041
BindingDB Entry DOI: 10.7270/Q2GX4D4J
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50028057
PNG
(CHEMBL3338860)
Show SMILES COc1ccc(CNC(=O)c2cc(ncc2-c2cncc(F)c2)-c2cncc(C)c2)nc1OC
Show InChI InChI=1S/C25H22FN5O3/c1-15-6-17(11-27-9-15)22-8-20(21(14-29-22)16-7-18(26)12-28-10-16)24(32)30-13-19-4-5-23(33-2)25(31-19)34-3/h4-12,14H,13H2,1-3H3,(H,30,32)
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1.70E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of N-cyclobutyl-5-methyl-N-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R I408...


Bioorg Med Chem Lett 24: 4884-90 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.041
BindingDB Entry DOI: 10.7270/Q2GX4D4J
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50028038
PNG
(CHEMBL3338863)
Show SMILES COc1ccc(CNC(=O)c2cc(ncc2N2CCC2)-c2cncc(C)c2)nc1OC
Show InChI InChI=1S/C23H25N5O3/c1-15-9-16(12-24-11-15)19-10-18(20(14-25-19)28-7-4-8-28)22(29)26-13-17-5-6-21(30-2)23(27-17)31-3/h5-6,9-12,14H,4,7-8,13H2,1-3H3,(H,26,29)
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1.80E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of N-cyclobutyl-5-methyl-N-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R I408...


Bioorg Med Chem Lett 24: 4884-90 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.041
BindingDB Entry DOI: 10.7270/Q2GX4D4J
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM106971
PNG
(US8592457, 7-5)
Show SMILES COc1ccc(CNC(=O)c2cc(ncc2-c2nccs2)-c2cncc(C)c2)nc1OC
Show InChI InChI=1S/C23H21N5O3S/c1-14-8-15(11-24-10-14)19-9-17(18(13-26-19)23-25-6-7-32-23)21(29)27-12-16-4-5-20(30-2)22(28-16)31-3/h4-11,13H,12H2,1-3H3,(H,27,29)
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1.94E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 24: 4884-90 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.041
BindingDB Entry DOI: 10.7270/Q2GX4D4J
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50028043
PNG
(CHEMBL3338850)
Show SMILES COc1ccc(CNC(=O)c2nc(ncc2-c2ccccc2)-c2cncc(C)c2)nc1OC
Show InChI InChI=1S/C25H23N5O3/c1-16-11-18(13-26-12-16)23-27-15-20(17-7-5-4-6-8-17)22(30-23)24(31)28-14-19-9-10-21(32-2)25(29-19)33-3/h4-13,15H,14H2,1-3H3,(H,28,31)
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2.30E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of N-cyclobutyl-5-methyl-N-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R I408...


Bioorg Med Chem Lett 24: 4884-90 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.041
BindingDB Entry DOI: 10.7270/Q2GX4D4J
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50028050
PNG
(CHEMBL3338858)
Show SMILES COc1ccc(CNC(=O)c2cc(ncc2-c2cnccn2)-c2cncc(C)c2)nc1OC
Show InChI InChI=1S/C24H22N6O3/c1-15-8-16(11-26-10-15)20-9-18(19(13-28-20)21-14-25-6-7-27-21)23(31)29-12-17-4-5-22(32-2)24(30-17)33-3/h4-11,13-14H,12H2,1-3H3,(H,29,31)
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3.10E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of N-cyclobutyl-5-methyl-N-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R I408...


Bioorg Med Chem Lett 24: 4884-90 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.041
BindingDB Entry DOI: 10.7270/Q2GX4D4J
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50028056
PNG
(CHEMBL3338859)
Show SMILES COc1ccc(CNC(=O)c2cc(ncc2-c2ccnnc2)-c2cncc(C)c2)nc1OC
Show InChI InChI=1S/C24H22N6O3/c1-15-8-17(11-25-10-15)21-9-19(20(14-26-21)16-6-7-28-29-12-16)23(31)27-13-18-4-5-22(32-2)24(30-18)33-3/h4-12,14H,13H2,1-3H3,(H,27,31)
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3.90E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of N-cyclobutyl-5-methyl-N-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)ethyl)-2-(2H-1,2,3-triazol-2-yl)benzamide from human OX1R I408...


Bioorg Med Chem Lett 24: 4884-90 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.041
BindingDB Entry DOI: 10.7270/Q2GX4D4J
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50197982
PNG
(3-(3-(3,5-dichlorophenyl)-1-(naphthalen-2-yl)-1H-p...)
Show SMILES CCN(CC)CCCC(NC(=O)CCOc1cc(nn1-c1ccc2ccccc2c1)-c1cc(Cl)cc(Cl)c1)C(C)C |w:8.8|
Show InChI InChI=1S/C33H40Cl2N4O2/c1-5-38(6-2)16-9-12-30(23(3)4)36-32(40)15-17-41-33-22-31(26-18-27(34)21-28(35)19-26)37-39(33)29-14-13-24-10-7-8-11-25(24)20-29/h7-8,10-11,13-14,18-23,30H,5-6,9,12,15-17H2,1-4H3,(H,36,40)
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n/an/a 6n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of 125I-hMCP1 from CCR2 expressed in human peripheral blood monocytes after 60 mins


Bioorg Med Chem Lett 17: 807-13 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.060
BindingDB Entry DOI: 10.7270/Q2P84BJD
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50197996
PNG
(3-(3-(3,5-dichlorophenyl)-1-(naphthalen-2-yl)-1H-p...)
Show SMILES CCC(CCCN(CC)CC)NC(=O)CCOc1cc(nn1-c1ccc2ccccc2c1)-c1cc(Cl)cc(Cl)c1 |w:2.10|
Show InChI InChI=1S/C32H38Cl2N4O2/c1-4-28(12-9-16-37(5-2)6-3)35-31(39)15-17-40-32-22-30(25-18-26(33)21-27(34)19-25)36-38(32)29-14-13-23-10-7-8-11-24(23)20-29/h7-8,10-11,13-14,18-22,28H,4-6,9,12,15-17H2,1-3H3,(H,35,39)
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n/an/a 9n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of 125I-hMCP1 from CCR2 expressed in human peripheral blood monocytes after 60 mins


Bioorg Med Chem Lett 17: 807-13 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.060
BindingDB Entry DOI: 10.7270/Q2P84BJD
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50028040
PNG
(CHEMBL3338846)
Show SMILES COc1ccc(CNC(=O)c2cc(cnc2-c2ccccc2)-c2cncc(C)c2)nc1OC
Show InChI InChI=1S/C26H24N4O3/c1-17-11-19(14-27-13-17)20-12-22(24(28-15-20)18-7-5-4-6-8-18)25(31)29-16-21-9-10-23(32-2)26(30-21)33-3/h4-15H,16H2,1-3H3,(H,29,31)
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n/an/a 13n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of Ala-6,12-orexinA-induced effect after 5 mins by FLIPR assay


Bioorg Med Chem Lett 24: 4884-90 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.041
BindingDB Entry DOI: 10.7270/Q2GX4D4J
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50028045
PNG
(CHEMBL3338852)
Show SMILES COc1ccc(CNC(=O)c2cc(ccc2-c2ccccc2)-c2cncc(C)c2)nc1OC
Show InChI InChI=1S/C27H25N3O3/c1-18-13-21(16-28-15-18)20-9-11-23(19-7-5-4-6-8-19)24(14-20)26(31)29-17-22-10-12-25(32-2)27(30-22)33-3/h4-16H,17H2,1-3H3,(H,29,31)
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n/an/a 14n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of Ala-6,12-orexinA-induced effect after 5 mins by FLIPR assay


Bioorg Med Chem Lett 24: 4884-90 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.041
BindingDB Entry DOI: 10.7270/Q2GX4D4J
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM106971
PNG
(US8592457, 7-5)
Show SMILES COc1ccc(CNC(=O)c2cc(ncc2-c2nccs2)-c2cncc(C)c2)nc1OC
Show InChI InChI=1S/C23H21N5O3S/c1-14-8-15(11-24-10-14)19-9-17(18(13-26-19)23-25-6-7-32-23)21(29)27-12-16-4-5-20(30-2)22(28-16)31-3/h4-11,13H,12H2,1-3H3,(H,27,29)
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n/an/a 16n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of Ala-6,12-orexinA-induced effect after 5 mins by FLIPR assay


Bioorg Med Chem Lett 24: 4884-90 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.041
BindingDB Entry DOI: 10.7270/Q2GX4D4J
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM106970
PNG
(US8592457, 1-16)
Show SMILES COc1ccc(CNC(=O)c2cc(ncc2-c2cccc(F)c2)-c2cncc(C)c2)nc1OC
Show InChI InChI=1S/C26H23FN4O3/c1-16-9-18(13-28-12-16)23-11-21(22(15-29-23)17-5-4-6-19(27)10-17)25(32)30-14-20-7-8-24(33-2)26(31-20)34-3/h4-13,15H,14H2,1-3H3,(H,30,32)
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n/an/a 16n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of Ala-6,12-orexinA-induced effect after 5 mins by FLIPR assay


Bioorg Med Chem Lett 24: 4884-90 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.041
BindingDB Entry DOI: 10.7270/Q2GX4D4J
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM106968
PNG
(US8592457, 1-5)
Show SMILES COc1ccc(CNC(=O)c2cc(ncc2-c2ccccc2)-c2cncc(C)c2)nc1OC
Show InChI InChI=1S/C26H24N4O3/c1-17-11-19(14-27-13-17)23-12-21(22(16-28-23)18-7-5-4-6-8-18)25(31)29-15-20-9-10-24(32-2)26(30-20)33-3/h4-14,16H,15H2,1-3H3,(H,29,31)
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n/an/a 21n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of Ala-6,12-orexinA-induced effect after 5 mins by FLIPR assay


Bioorg Med Chem Lett 24: 4884-90 (2014)


Article DOI: 10.1016/j.bmcl.2014.08.041
BindingDB Entry DOI: 10.7270/Q2GX4D4J
More data for this
Ligand-Target Pair
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