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Compile Data Set for Download or QSAR

Found 568 hits with Last Name = 'baba' and Initial = 'k'   
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))		BDBM202473
PNG
(US9546152, example 1)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1nccc(C#N)c1C |r|
Show InChI InChI=1S/C22H22N6O2/c1-15-7-8-18(30-21-16(2)17(13-23)9-10-24-21)14-27(15)22(29)19-5-3-4-6-20(19)28-25-11-12-26-28/h3-6,9-12,15,18H,7-8,14H2,1-2H3/t15-,18-/m1/s1
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 0.400n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


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

Bioorg Med Chem Lett 27: 1364-1370 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.012
BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50233292
PNG
(CHEMBL4062167)
Show SMILES COC(=O)c1cccnc1N[C@@H]1CC[C@@H](C)N(C1)C(=O)c1ccccc1-n1nccn1 |r|
Show InChI InChI=1S/C22H24N6O3/c1-15-9-10-16(26-20-18(22(30)31-2)7-5-11-23-20)14-27(15)21(29)17-6-3-4-8-19(17)28-24-12-13-25-28/h3-8,11-13,15-16H,9-10,14H2,1-2H3,(H,23,26)/t15-,16-/m1/s1
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 0.400n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


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

Bioorg Med Chem Lett 27: 1364-1370 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.012
BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM294306
PNG
(US9586950, 1)
Show SMILES COC(=O)c1c(O[C@@H]2CC[C@@H](C)N(C2)C(=O)c2ccccc2-n2nccn2)nccc1C#N
Show InChI InChI=1S/C23H22N6O4/c1-15-7-8-17(33-21-20(23(31)32-2)16(13-24)9-10-25-21)14-28(15)22(30)18-5-3-4-6-19(18)29-26-11-12-27-29/h3-6,9-12,15,17H,7-8,14H2,1-2H3/t15-,17-/m1/s1
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 0.5n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


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

Bioorg Med Chem Lett 27: 1364-1370 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.012
BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50233294
PNG
(CHEMBL4079757)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1nc(NC(C)=O)ccc1-c1ccccc1)Oc1nccc(C#N)c1C |r|
Show InChI InChI=1S/C27H27N5O3/c1-17-9-10-22(35-26-18(2)21(15-28)13-14-29-26)16-32(17)27(34)25-23(20-7-5-4-6-8-20)11-12-24(31-25)30-19(3)33/h4-8,11-14,17,22H,9-10,16H2,1-3H3,(H,30,31,33)/t17-,22-/m1/s1
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 0.600n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


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

Bioorg Med Chem Lett 27: 1364-1370 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.012
BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50233290
PNG
(CHEMBL4080670)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1cc(NC(C)=O)ncc1-c1ccccc1)Oc1nccc(C#N)c1C |r|
Show InChI InChI=1S/C27H27N5O3/c1-17-9-10-22(35-26-18(2)21(14-28)11-12-29-26)16-32(17)27(34)23-13-25(31-19(3)33)30-15-24(23)20-7-5-4-6-8-20/h4-8,11-13,15,17,22H,9-10,16H2,1-3H3,(H,30,31,33)/t17-,22-/m1/s1
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 0.700n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


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

Bioorg Med Chem Lett 27: 1364-1370 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.012
BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM205109
PNG
(2-({(3r,6r)-1-[(2- ethoxyphenyl)carbonyl]-6- methy...)
Show SMILES CCOc1ccccc1C(=O)N1C[C@@H](CC[C@H]1C)Oc1nccc(C#N)c1C |r|
Show InChI InChI=1S/C22H25N3O3/c1-4-27-20-8-6-5-7-19(20)22(26)25-14-18(10-9-15(25)2)28-21-16(3)17(13-23)11-12-24-21/h5-8,11-12,15,18H,4,9-10,14H2,1-3H3/t15-,18-/m1/s1
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 0.700n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


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

Bioorg Med Chem Lett 27: 1364-1370 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.012
BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM205106
PNG
(2-({(3r,6r)-1-[(2- cyclopropylphenyl)carbonyl]- 6-...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1C1CC1)Oc1nccc(C#N)c1C |r|
Show InChI InChI=1S/C23H25N3O2/c1-15-7-10-19(28-22-16(2)18(13-24)11-12-25-22)14-26(15)23(27)21-6-4-3-5-20(21)17-8-9-17/h3-6,11-12,15,17,19H,7-10,14H2,1-2H3/t15-,19-/m1/s1
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 0.700n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


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

Bioorg Med Chem Lett 27: 1364-1370 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.012
BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50233293
PNG
(CHEMBL4096735)
Show SMILES COC(=O)c1cccnc1S[C@@H]1CC[C@@H](C)N(C1)C(=O)c1ccccc1-n1nccn1 |r|
Show InChI InChI=1S/C22H23N5O3S/c1-15-9-10-16(31-20-18(22(29)30-2)7-5-11-23-20)14-26(15)21(28)17-6-3-4-8-19(17)27-24-12-13-25-27/h3-8,11-13,15-16H,9-10,14H2,1-2H3/t15-,16-/m1/s1
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 0.800n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


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

Bioorg Med Chem Lett 27: 1364-1370 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.012
BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM205158
PNG
(3-methyl-2-{[(3r,6r)-6- methyl-1-{[2- (trifluorome...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1OC(F)(F)F)Oc1nccc(C#N)c1C |r|
Show InChI InChI=1S/C21H20F3N3O3/c1-13-7-8-16(29-19-14(2)15(11-25)9-10-26-19)12-27(13)20(28)17-5-3-4-6-18(17)30-21(22,23)24/h3-6,9-10,13,16H,7-8,12H2,1-2H3/t13-,16-/m1/s1
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 0.800n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


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

Bioorg Med Chem Lett 27: 1364-1370 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.012
BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM317559
PNG
(2-(((3R,6R)-1-(2-(2H-1,2,3-Triazol-2-yl)benzoyl)-6...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Nc1cc(ccn1)C#N
Show InChI InChI=1S/C21H21N7O/c1-15-6-7-17(26-20-12-16(13-22)8-9-23-20)14-27(15)21(29)18-4-2-3-5-19(18)28-24-10-11-25-28/h2-5,8-12,15,17H,6-7,14H2,1H3,(H,23,26)/t15-,17-/m1/s1
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 0.900n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


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

Bioorg Med Chem Lett 27: 1364-1370 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.012
BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM203999
PNG
(2-{[(3r,6r)-1-{[4-methoxy-2- (2h-1,2,3-triazol-2- ...)
Show SMILES COc1ccc(C(=O)N2C[C@@H](CC[C@H]2C)Oc2nccc(C#N)c2C)c(c1)-n1nccn1 |r|
Show InChI InChI=1S/C23H24N6O3/c1-15-4-5-19(32-22-16(2)17(13-24)8-9-25-22)14-28(15)23(30)20-7-6-18(31-3)12-21(20)29-26-10-11-27-29/h6-12,15,19H,4-5,14H2,1-3H3/t15-,19-/m1/s1
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 1.30n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


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

Bioorg Med Chem Lett 27: 1364-1370 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.012
BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM97407
PNG
(Orexin receptor antagonist 2 | US20130102619, 2)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-c1ncccn1)Oc1cc(ccn1)C#N |r|
Show InChI InChI=1S/C23H21N5O2/c1-16-7-8-18(30-21-13-17(14-24)9-12-25-21)15-28(16)23(29)20-6-3-2-5-19(20)22-26-10-4-11-27-22/h2-6,9-13,16,18H,7-8,15H2,1H3/t16-,18-/m1/s1
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 1.30n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


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

Bioorg Med Chem Lett 27: 1364-1370 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.012
BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM97406
PNG
(Orexin receptor antagonist 1 | US20130102619, 1)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1cc(ccn1)C#N |r|
Show InChI InChI=1S/C21H20N6O2/c1-15-6-7-17(29-20-12-16(13-22)8-9-23-20)14-26(15)21(28)18-4-2-3-5-19(18)27-24-10-11-25-27/h2-5,8-12,15,17H,6-7,14H2,1H3/t15-,17-/m1/s1
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 1.60n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


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

Bioorg Med Chem Lett 27: 1364-1370 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.012
BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM205170
PNG
(3-methyl-2-{[(3r,6r)-6- methyl-1-{[2-(2h-tetrazol-...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1ncnn1)Oc1nccc(C#N)c1C |r|
Show InChI InChI=1S/C21H21N7O2/c1-14-7-8-17(30-20-15(2)16(11-22)9-10-23-20)12-27(14)21(29)18-5-3-4-6-19(18)28-25-13-24-26-28/h3-6,9-10,13-14,17H,7-8,12H2,1-2H3/t14-,17-/m1/s1
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 1.60n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


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

Bioorg Med Chem Lett 27: 1364-1370 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.012
BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM203419
PNG
(2-({(3r,6r)-1-[(2-cyclopropyl- 6-methoxypyridin-3-...)
Show SMILES COc1ccc(C(=O)N2C[C@@H](CC[C@H]2C)Oc2nccc(C#N)c2C)c(n1)C1CC1 |r|
Show InChI InChI=1S/C23H26N4O3/c1-14-4-7-18(30-22-15(2)17(12-24)10-11-25-22)13-27(14)23(28)19-8-9-20(29-3)26-21(19)16-5-6-16/h8-11,14,16,18H,4-7,13H2,1-3H3/t14-,18-/m1/s1
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 1.70n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


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

Bioorg Med Chem Lett 27: 1364-1370 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.012
BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM316475
PNG
(2-{[(3R,6R)-6-methyl-1-{[2-(2H- 1,2,3-triazol-2- y...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Sc1cc(ccn1)C#N
Show InChI InChI=1S/C21H20N6OS/c1-15-6-7-17(29-20-12-16(13-22)8-9-23-20)14-26(15)21(28)18-4-2-3-5-19(18)27-24-10-11-25-27/h2-5,8-12,15,17H,6-7,14H2,1H3/t15-,17-/m1/s1
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 1.70n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


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

Bioorg Med Chem Lett 27: 1364-1370 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.012
BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM205221
PNG
(US9546152, example 84)
Show SMILES COc1ccc(C(=O)N2C[C@@H](CC[C@H]2C)Oc2nccc(C#N)c2C)c(SC)n1 |r|
Show InChI InChI=1S/C21H24N4O3S/c1-13-5-6-16(28-19-14(2)15(11-22)9-10-23-19)12-25(13)21(26)17-7-8-18(27-3)24-20(17)29-4/h7-10,13,16H,5-6,12H2,1-4H3/t13-,16-/m1/s1
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 2n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


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

Bioorg Med Chem Lett 27: 1364-1370 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.012
BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM274751
PNG
(US9556190, Example 1 | US9556190, Example 28)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1nccc2c1C(=O)OC2(C)C |r|
Show InChI InChI=1S/C24H25N5O4/c1-15-8-9-16(32-21-20-18(10-11-25-21)24(2,3)33-23(20)31)14-28(15)22(30)17-6-4-5-7-19(17)29-26-12-13-27-29/h4-7,10-13,15-16H,8-9,14H2,1-3H3/t15-,16-/m1/s1
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 2.20n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


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

Bioorg Med Chem Lett 27: 1364-1370 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.012
BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50233291
PNG
(CHEMBL4099612)
Show SMILES COC(=O)c1cccnc1O[C@@H]1CC[C@@H](C)N(C1)C(=O)c1ccccc1-n1nccn1 |r|
Show InChI InChI=1S/C22H23N5O4/c1-15-9-10-16(31-20-18(22(29)30-2)7-5-11-23-20)14-26(15)21(28)17-6-3-4-8-19(17)27-24-12-13-25-27/h3-8,11-13,15-16H,9-10,14H2,1-2H3/t15-,16-/m1/s1
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 2.5n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


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

Bioorg Med Chem Lett 27: 1364-1370 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.012
BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM205156
PNG
(3-methyl-2-({(3r,6r)-6- methyl-1-[(2-phenylpyridin...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1cccnc1-c1ccccc1)Oc1nccc(C#N)c1C |r|
Show InChI InChI=1S/C25H24N4O2/c1-17-10-11-21(31-24-18(2)20(15-26)12-14-28-24)16-29(17)25(30)22-9-6-13-27-23(22)19-7-4-3-5-8-19/h3-9,12-14,17,21H,10-11,16H2,1-2H3/t17-,21-/m1/s1
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 2.60n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


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

Bioorg Med Chem Lett 27: 1364-1370 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.012
BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM202595
PNG
(US9546152, example 2)
Show SMILES COc1ccc(C(=O)N2C[C@@H](CC[C@H]2C)Oc2nccc(C#N)c2C)c(n1)-n1nccn1
Show InChI InChI=1S/C22H23N7O3/c1-14-4-5-17(32-21-15(2)16(12-23)8-9-24-21)13-28(14)22(30)18-6-7-19(31-3)27-20(18)29-25-10-11-26-29/h6-11,14,17H,4-5,13H2,1-3H3/t14-,17-/m1/s1
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 3n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


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

Bioorg Med Chem Lett 27: 1364-1370 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.012
BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM205107
PNG
(3-methyl-2-{[(3r,6r)-6- methyl-1-{[2- (trifluorome...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1C(F)(F)F)Oc1nccc(C#N)c1C |r|
Show InChI InChI=1S/C21H20F3N3O2/c1-13-7-8-16(29-19-14(2)15(11-25)9-10-26-19)12-27(13)20(28)17-5-3-4-6-18(17)21(22,23)24/h3-6,9-10,13,16H,7-8,12H2,1-2H3/t13-,16-/m1/s1
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 3.10n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


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

Bioorg Med Chem Lett 27: 1364-1370 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.012
BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM205120
PNG
(3-methyl-2-({(3r,6r)-6- methyl-1-[(2-pyrrolidin-1-...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1N1CCCC1)Oc1nccc(C#N)c1C |r|
Show InChI InChI=1S/C24H28N4O2/c1-17-9-10-20(30-23-18(2)19(15-25)11-12-26-23)16-28(17)24(29)21-7-3-4-8-22(21)27-13-5-6-14-27/h3-4,7-8,11-12,17,20H,5-6,9-10,13-14,16H2,1-2H3/t17-,20-/m1/s1
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 3.40n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


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

Bioorg Med Chem Lett 27: 1364-1370 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.012
BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM249277
PNG
(US10017501, Compound 1020-18 | US9458145, 1020-18)
Show SMILES Cc1noc(C)c1-c1cc(-c2c(C)ccc3ncccc23)c2[nH]c(nc2c1)C1CC1 |(1.89,3.57,;.56,4.34,;.08,5.8,;-1.46,5.8,;-1.94,4.34,;-3.27,3.57,;-.69,3.44,;-.69,1.9,;.64,1.13,;.64,-.41,;1.98,-1.18,;3.31,-.41,;3.31,1.13,;4.65,-1.18,;4.65,-2.72,;3.31,-3.49,;3.31,-5.03,;1.98,-5.8,;.64,-5.03,;.64,-3.49,;1.98,-2.72,;-.69,-1.18,;-1.01,-2.69,;-2.54,-2.85,;-3.17,-1.45,;-2.02,-.41,;-2.02,1.13,;-3.31,-4.19,;-4.65,-4.96,;-3.31,-5.73,)|
Show InChI InChI=1S/C25H22N4O/c1-13-6-9-20-18(5-4-10-26-20)22(13)19-11-17(23-14(2)29-30-15(23)3)12-21-24(19)28-25(27-21)16-7-8-16/h4-6,9-12,16H,7-8H2,1-3H3,(H,27,28)
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 3.80n/an/an/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Cy5-linked JQ1 probe binding to recombinant human N-terminal TEV-cleavable hexa-histidine tagged BRD4 bromodomain2 after 60 mins by HTR...

Bioorg Med Chem 27: 457-469 (2019)


Article DOI: 10.1016/j.bmc.2018.11.020
BindingDB Entry DOI: 10.7270/Q2HD7ZZ6
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM50084382
PNG
(CHEMBL3426138 | US9556145, example 1)
Show SMILES COC(=O)c1ccnc(O[C@@H]2CC[C@@H](C)N(C2)C(=O)c2ccccc2-n2nccn2)c1 |r|
Show InChI InChI=1S/C22H23N5O4/c1-15-7-8-17(31-20-13-16(9-10-23-20)22(29)30-2)14-26(15)21(28)18-5-3-4-6-19(18)27-24-11-12-25-27/h3-6,9-13,15,17H,7-8,14H2,1-2H3/t15-,17-/m1/s1
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 3.90n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


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

Bioorg Med Chem Lett 27: 1364-1370 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.012
BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM205226
PNG
(US9546152, example 89)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccc(Br)nc1-n1nccn1)Oc1nccc(C#N)c1C |r|
Show InChI InChI=1S/C21H20BrN7O2/c1-13-3-4-16(31-20-14(2)15(11-23)7-8-24-20)12-28(13)21(30)17-5-6-18(22)27-19(17)29-25-9-10-26-29/h5-10,13,16H,3-4,12H2,1-2H3/t13-,16-/m1/s1
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 5.10n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


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

Bioorg Med Chem Lett 27: 1364-1370 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.012
BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50233293
PNG
(CHEMBL4096735)
Show SMILES COC(=O)c1cccnc1S[C@@H]1CC[C@@H](C)N(C1)C(=O)c1ccccc1-n1nccn1 |r|
Show InChI InChI=1S/C22H23N5O3S/c1-15-9-10-16(31-20-18(22(29)30-2)7-5-11-23-20)14-26(15)21(28)17-6-3-4-8-19(17)27-24-12-13-25-27/h3-8,11-13,15-16H,9-10,14H2,1-2H3/t15-,16-/m1/s1
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 6.30n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [3H](S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in C...

Bioorg Med Chem Lett 27: 1364-1370 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.012
BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM249277
PNG
(US10017501, Compound 1020-18 | US9458145, 1020-18)
Show SMILES Cc1noc(C)c1-c1cc(-c2c(C)ccc3ncccc23)c2[nH]c(nc2c1)C1CC1 |(1.89,3.57,;.56,4.34,;.08,5.8,;-1.46,5.8,;-1.94,4.34,;-3.27,3.57,;-.69,3.44,;-.69,1.9,;.64,1.13,;.64,-.41,;1.98,-1.18,;3.31,-.41,;3.31,1.13,;4.65,-1.18,;4.65,-2.72,;3.31,-3.49,;3.31,-5.03,;1.98,-5.8,;.64,-5.03,;.64,-3.49,;1.98,-2.72,;-.69,-1.18,;-1.01,-2.69,;-2.54,-2.85,;-3.17,-1.45,;-2.02,-.41,;-2.02,1.13,;-3.31,-4.19,;-4.65,-4.96,;-3.31,-5.73,)|
Show InChI InChI=1S/C25H22N4O/c1-13-6-9-20-18(5-4-10-26-20)22(13)19-11-17(23-14(2)29-30-15(23)3)12-21-24(19)28-25(27-21)16-7-8-16/h4-6,9-12,16H,7-8H2,1-3H3,(H,27,28)
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 7.5n/an/an/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Cy5-linked JQ1 probe binding to recombinant human N-terminal TEV-cleavable hexa-histidine tagged BRD4 bromodomain1 after 60 mins by HTR...

Bioorg Med Chem 27: 457-469 (2019)


Article DOI: 10.1016/j.bmc.2018.11.020
BindingDB Entry DOI: 10.7270/Q2HD7ZZ6
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM205141
PNG
(2-({(3r,6r)-1-[(6-methoxy- 2,4'-bipyridin-3-yl...)
Show SMILES COc1ccc(C(=O)N2C[C@@H](CC[C@H]2C)Oc2nccc(C#N)c2C)c(n1)-c1ccncc1 |r|
Show InChI InChI=1S/C25H25N5O3/c1-16-4-5-20(33-24-17(2)19(14-26)10-13-28-24)15-30(16)25(31)21-6-7-22(32-3)29-23(21)18-8-11-27-12-9-18/h6-13,16,20H,4-5,15H2,1-3H3/t16-,20-/m1/s1
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 8.90n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


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

Bioorg Med Chem Lett 27: 1364-1370 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.012
BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50233290
PNG
(CHEMBL4080670)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1cc(NC(C)=O)ncc1-c1ccccc1)Oc1nccc(C#N)c1C |r|
Show InChI InChI=1S/C27H27N5O3/c1-17-9-10-22(35-26-18(2)21(14-28)11-12-29-26)16-32(17)27(34)23-13-25(31-19(3)33)30-15-24(23)20-7-5-4-6-8-20/h4-8,11-13,15,17,22H,9-10,16H2,1-3H3,(H,30,31,33)/t17-,22-/m1/s1
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 10n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [3H](S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in C...

Bioorg Med Chem Lett 27: 1364-1370 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.012
BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50233292
PNG
(CHEMBL4062167)
Show SMILES COC(=O)c1cccnc1N[C@@H]1CC[C@@H](C)N(C1)C(=O)c1ccccc1-n1nccn1 |r|
Show InChI InChI=1S/C22H24N6O3/c1-15-9-10-16(26-20-18(22(30)31-2)7-5-11-23-20)14-27(15)21(29)17-6-3-4-8-19(17)28-24-12-13-25-28/h3-8,11-13,15-16H,9-10,14H2,1-2H3,(H,23,26)/t15-,16-/m1/s1
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 12n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [3H](S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in C...

Bioorg Med Chem Lett 27: 1364-1370 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.012
BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50233294
PNG
(CHEMBL4079757)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1nc(NC(C)=O)ccc1-c1ccccc1)Oc1nccc(C#N)c1C |r|
Show InChI InChI=1S/C27H27N5O3/c1-17-9-10-22(35-26-18(2)21(15-28)13-14-29-26)16-32(17)27(34)25-23(20-7-5-4-6-8-20)11-12-24(31-25)30-19(3)33/h4-8,11-14,17,22H,9-10,16H2,1-3H3,(H,30,31,33)/t17-,22-/m1/s1
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 12n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [3H](S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in C...

Bioorg Med Chem Lett 27: 1364-1370 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.012
BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM249277
PNG
(US10017501, Compound 1020-18 | US9458145, 1020-18)
Show SMILES Cc1noc(C)c1-c1cc(-c2c(C)ccc3ncccc23)c2[nH]c(nc2c1)C1CC1 |(1.89,3.57,;.56,4.34,;.08,5.8,;-1.46,5.8,;-1.94,4.34,;-3.27,3.57,;-.69,3.44,;-.69,1.9,;.64,1.13,;.64,-.41,;1.98,-1.18,;3.31,-.41,;3.31,1.13,;4.65,-1.18,;4.65,-2.72,;3.31,-3.49,;3.31,-5.03,;1.98,-5.8,;.64,-5.03,;.64,-3.49,;1.98,-2.72,;-.69,-1.18,;-1.01,-2.69,;-2.54,-2.85,;-3.17,-1.45,;-2.02,-.41,;-2.02,1.13,;-3.31,-4.19,;-4.65,-4.96,;-3.31,-5.73,)|
Show InChI InChI=1S/C25H22N4O/c1-13-6-9-20-18(5-4-10-26-20)22(13)19-11-17(23-14(2)29-30-15(23)3)12-21-24(19)28-25(27-21)16-7-8-16/h4-6,9-12,16H,7-8H2,1-3H3,(H,27,28)
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 16n/an/an/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of tetra-acetylated Histone H4 peptide binding to recombinant human N-terminal TEV-cleavable hexa-histidine tagged BRD4 bromodomain1 after...

Bioorg Med Chem 27: 457-469 (2019)


Article DOI: 10.1016/j.bmc.2018.11.020
BindingDB Entry DOI: 10.7270/Q2HD7ZZ6
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))		BDBM205113
PNG
(3-methyl-2-({(3r,6r)-6- methyl-1-[(3-phenylpyridin...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccncc1-c1ccccc1)Oc1nccc(C#N)c1C |r|
Show InChI InChI=1S/C25H24N4O2/c1-17-8-9-21(31-24-18(2)20(14-26)10-13-28-24)16-29(17)25(30)22-11-12-27-15-23(22)19-6-4-3-5-7-19/h3-7,10-13,15,17,21H,8-9,16H2,1-2H3/t17-,21-/m1/s1
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 17n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


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

Bioorg Med Chem Lett 27: 1364-1370 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.012
BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM294306
PNG
(US9586950, 1)
Show SMILES COC(=O)c1c(O[C@@H]2CC[C@@H](C)N(C2)C(=O)c2ccccc2-n2nccn2)nccc1C#N
Show InChI InChI=1S/C23H22N6O4/c1-15-7-8-17(33-21-20(23(31)32-2)16(13-24)9-10-25-21)14-28(15)22(30)18-5-3-4-6-19(18)29-26-11-12-27-29/h3-6,9-12,15,17H,7-8,14H2,1-2H3/t15-,17-/m1/s1
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 56n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [3H](S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in C...

Bioorg Med Chem Lett 27: 1364-1370 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.012
BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50380682
PNG
(CHEMBL2017291 | I-BET151 (16))
Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C |r,wD:7.7,(46.55,-39.62,;46.55,-41.16,;47.89,-41.93,;49.21,-41.16,;50.55,-41.92,;51.88,-41.15,;52.18,-39.65,;51.41,-38.32,;49.87,-38.32,;52.18,-36.98,;51.41,-35.66,;52.17,-34.32,;53.72,-34.32,;54.49,-35.66,;53.72,-36.99,;53.7,-39.47,;54.46,-38.13,;54.34,-40.87,;53.21,-41.9,;53.22,-43.46,;51.89,-44.23,;50.55,-43.47,;49.22,-44.25,;47.88,-43.47,;46.55,-44.24,;46.51,-45.79,;47.74,-46.72,;45.04,-46.23,;44.16,-44.97,;45.09,-43.74,;44.64,-42.27,)|
Show InChI InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1
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 61n/an/an/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of tetra-acetylated Histone H4 peptide binding to recombinant human N-terminal TEV-cleavable hexa-histidine tagged BRD4 bromodomain1 after...

Bioorg Med Chem 27: 457-469 (2019)


Article DOI: 10.1016/j.bmc.2018.11.020
BindingDB Entry DOI: 10.7270/Q2HD7ZZ6
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50233291
PNG
(CHEMBL4099612)
Show SMILES COC(=O)c1cccnc1O[C@@H]1CC[C@@H](C)N(C1)C(=O)c1ccccc1-n1nccn1 |r|
Show InChI InChI=1S/C22H23N5O4/c1-15-9-10-16(31-20-18(22(29)30-2)7-5-11-23-20)14-26(15)21(28)17-6-3-4-8-19(17)27-24-12-13-25-27/h3-8,11-13,15-16H,9-10,14H2,1-2H3/t15-,16-/m1/s1
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 66n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [3H](S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in C...

Bioorg Med Chem Lett 27: 1364-1370 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.012
BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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 94n/an/an/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Cy5-linked JQ1 probe binding to recombinant human N-terminal TEV-cleavable hexa-histidine tagged BRD4 bromodomain2 after 60 mins by HTR...

Bioorg Med Chem 27: 457-469 (2019)


Article DOI: 10.1016/j.bmc.2018.11.020
BindingDB Entry DOI: 10.7270/Q2HD7ZZ6
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM202473
PNG
(US9546152, example 1)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1nccc(C#N)c1C |r|
Show InChI InChI=1S/C22H22N6O2/c1-15-7-8-18(30-21-16(2)17(13-23)9-10-24-21)14-27(15)22(29)19-5-3-4-6-20(19)28-25-11-12-26-28/h3-6,9-12,15,18H,7-8,14H2,1-2H3/t15-,18-/m1/s1
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 114n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [3H](S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in C...

Bioorg Med Chem Lett 27: 1364-1370 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.012
BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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 163n/an/an/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of tetra-acetylated Histone H4 peptide binding to recombinant human N-terminal TEV-cleavable hexa-histidine tagged BRD4 bromodomain1 after...

Bioorg Med Chem 27: 457-469 (2019)


Article DOI: 10.1016/j.bmc.2018.11.020
BindingDB Entry DOI: 10.7270/Q2HD7ZZ6
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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 200n/an/an/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Cy5-linked JQ1 probe binding to recombinant human N-terminal TEV-cleavable hexa-histidine tagged BRD4 bromodomain1 after 60 mins by HTR...

Bioorg Med Chem 27: 457-469 (2019)


Article DOI: 10.1016/j.bmc.2018.11.020
BindingDB Entry DOI: 10.7270/Q2HD7ZZ6
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM317559
PNG
(2-(((3R,6R)-1-(2-(2H-1,2,3-Triazol-2-yl)benzoyl)-6...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Nc1cc(ccn1)C#N
Show InChI InChI=1S/C21H21N7O/c1-15-6-7-17(26-20-12-16(13-22)8-9-23-20)14-27(15)21(29)18-4-2-3-5-19(18)28-24-10-11-25-28/h2-5,8-12,15,17H,6-7,14H2,1H3,(H,23,26)/t15-,17-/m1/s1
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 287n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [3H](S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in C...

Bioorg Med Chem Lett 27: 1364-1370 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.012
BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50084382
PNG
(CHEMBL3426138 | US9556145, example 1)
Show SMILES COC(=O)c1ccnc(O[C@@H]2CC[C@@H](C)N(C2)C(=O)c2ccccc2-n2nccn2)c1 |r|
Show InChI InChI=1S/C22H23N5O4/c1-15-7-8-17(31-20-13-16(9-10-23-20)22(29)30-2)14-26(15)21(28)18-5-3-4-6-19(18)27-24-11-12-25-27/h3-6,9-13,15,17H,7-8,14H2,1-2H3/t15-,17-/m1/s1
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 311n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [3H](S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in C...

Bioorg Med Chem Lett 27: 1364-1370 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.012
BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM316475
PNG
(2-{[(3R,6R)-6-methyl-1-{[2-(2H- 1,2,3-triazol-2- y...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Sc1cc(ccn1)C#N
Show InChI InChI=1S/C21H20N6OS/c1-15-6-7-17(29-20-12-16(13-22)8-9-23-20)14-26(15)21(28)18-4-2-3-5-19(18)27-24-10-11-25-27/h2-5,8-12,15,17H,6-7,14H2,1H3/t15-,17-/m1/s1
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 324n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [3H](S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in C...

Bioorg Med Chem Lett 27: 1364-1370 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.012
BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50380682
PNG
(CHEMBL2017291 | I-BET151 (16))
Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C |r,wD:7.7,(46.55,-39.62,;46.55,-41.16,;47.89,-41.93,;49.21,-41.16,;50.55,-41.92,;51.88,-41.15,;52.18,-39.65,;51.41,-38.32,;49.87,-38.32,;52.18,-36.98,;51.41,-35.66,;52.17,-34.32,;53.72,-34.32,;54.49,-35.66,;53.72,-36.99,;53.7,-39.47,;54.46,-38.13,;54.34,-40.87,;53.21,-41.9,;53.22,-43.46,;51.89,-44.23,;50.55,-43.47,;49.22,-44.25,;47.88,-43.47,;46.55,-44.24,;46.51,-45.79,;47.74,-46.72,;45.04,-46.23,;44.16,-44.97,;45.09,-43.74,;44.64,-42.27,)|
Show InChI InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1
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 385n/an/an/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Cy5-linked JQ1 probe binding to recombinant human N-terminal TEV-cleavable hexa-histidine tagged BRD4 bromodomain2 after 60 mins by HTR...

Bioorg Med Chem 27: 457-469 (2019)


Article DOI: 10.1016/j.bmc.2018.11.020
BindingDB Entry DOI: 10.7270/Q2HD7ZZ6
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM205106
PNG
(2-({(3r,6r)-1-[(2- cyclopropylphenyl)carbonyl]- 6-...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1C1CC1)Oc1nccc(C#N)c1C |r|
Show InChI InChI=1S/C23H25N3O2/c1-15-7-10-19(28-22-16(2)18(13-24)11-12-25-22)14-26(15)23(27)21-6-4-3-5-20(21)17-8-9-17/h3-6,11-12,15,17,19H,7-10,14H2,1-2H3/t15-,19-/m1/s1
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 519n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [3H](S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in C...

Bioorg Med Chem Lett 27: 1364-1370 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.012
BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM97407
PNG
(Orexin receptor antagonist 2 | US20130102619, 2)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-c1ncccn1)Oc1cc(ccn1)C#N |r|
Show InChI InChI=1S/C23H21N5O2/c1-16-7-8-18(30-21-13-17(14-24)9-12-25-21)15-28(16)23(29)20-6-3-2-5-19(20)22-26-10-4-11-27-22/h2-6,9-13,16,18H,7-8,15H2,1H3/t16-,18-/m1/s1
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 569n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [3H](S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in C...

Bioorg Med Chem Lett 27: 1364-1370 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.012
BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM205170
PNG
(3-methyl-2-{[(3r,6r)-6- methyl-1-{[2-(2h-tetrazol-...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1ncnn1)Oc1nccc(C#N)c1C |r|
Show InChI InChI=1S/C21H21N7O2/c1-14-7-8-17(30-20-15(2)16(11-22)9-10-23-20)12-27(14)21(29)18-5-3-4-6-19(18)28-25-13-24-26-28/h3-6,9-10,13-14,17H,7-8,12H2,1-2H3/t14-,17-/m1/s1
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 572n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [3H](S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in C...

Bioorg Med Chem Lett 27: 1364-1370 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.012
BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM205109
PNG
(2-({(3r,6r)-1-[(2- ethoxyphenyl)carbonyl]-6- methy...)
Show SMILES CCOc1ccccc1C(=O)N1C[C@@H](CC[C@H]1C)Oc1nccc(C#N)c1C |r|
Show InChI InChI=1S/C22H25N3O3/c1-4-27-20-8-6-5-7-19(20)22(26)25-14-18(10-9-15(25)2)28-21-16(3)17(13-23)11-12-24-21/h5-8,11-12,15,18H,4,9-10,14H2,1-3H3/t15-,18-/m1/s1
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 594n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [3H](S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in C...

Bioorg Med Chem Lett 27: 1364-1370 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.012
BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM205158
PNG
(3-methyl-2-{[(3r,6r)-6- methyl-1-{[2- (trifluorome...)
Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1OC(F)(F)F)Oc1nccc(C#N)c1C |r|
Show InChI InChI=1S/C21H20F3N3O3/c1-13-7-8-16(29-19-14(2)15(11-25)9-10-26-19)12-27(13)20(28)17-5-3-4-6-18(17)30-21(22,23)24/h3-6,9-10,13,16H,7-8,12H2,1-2H3/t13-,16-/m1/s1
PDB

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 757n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [3H](S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in C...

Bioorg Med Chem Lett 27: 1364-1370 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.012
BindingDB Entry DOI: 10.7270/Q2WH2S8Q
More data for this
Ligand-Target Pair
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