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7 similar compounds to monomer 50029064

Compile data set for download or QSAR
Wt: 374.4
BDBM50029053
Wt: 429.4
BDBM50029065
Wt: 404.4
BDBM50029048
Wt: 344.4
BDBM50029049
Wt: 374.4
BDBM50029054
Wt: 418.4
BDBM50029056
Wt: 429.4
BDBM50029063

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 16 hits for monomerid = 50029053,50029065,50029048,50029049,50029054,50029056,50029063   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50029065
PNG
(CHEMBL3343260)
Show SMILES COc1ccc(OCC2(CC2C(=O)Nc2ccc(cn2)C#N)c2ccccc2)cc1OC
Show InChI InChI=1/C25H23N3O4/c1-30-21-10-9-19(12-22(21)31-2)32-16-25(18-6-4-3-5-7-18)13-20(25)24(29)28-23-11-8-17(14-26)15-27-23/h3-12,15,20H,13,16H2,1-2H3,(H,27,28,29)
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5n/an/an/an/an/an/an/an/a



Eisai Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-Orexin A from human OX2R expressed in CHO cells after 30 mins by topcount analysis


Bioorg Med Chem 22: 6071-88 (2014)


Article DOI: 10.1016/j.bmc.2014.08.034
BindingDB Entry DOI: 10.7270/Q20R9R0Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50029063
PNG
(CHEMBL3343258)
Show SMILES COc1ccc(OC[C@]2(C[C@H]2C(=O)Nc2cc(ccn2)C#N)c2ccccc2)cc1OC
Show InChI InChI=1/C25H23N3O4/c1-30-21-9-8-19(13-22(21)31-2)32-16-25(18-6-4-3-5-7-18)14-20(25)24(29)28-23-12-17(15-26)10-11-27-23/h3-13,20H,14,16H2,1-2H3,(H,27,28,29)/t20-,25+/s2
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34n/an/an/an/an/an/an/an/a



Eisai Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-Orexin A from human OX2R expressed in CHO cells after 30 mins by topcount analysis


Bioorg Med Chem 22: 6071-88 (2014)


Article DOI: 10.1016/j.bmc.2014.08.034
BindingDB Entry DOI: 10.7270/Q20R9R0Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50029048
PNG
(CHEMBL3343246)
Show SMILES COc1ccc(OC[C@]2(C[C@H]2C(=O)Nc2ccccn2)c2ccccc2)cc1OC
Show InChI InChI=1/C24H24N2O4/c1-28-20-12-11-18(14-21(20)29-2)30-16-24(17-8-4-3-5-9-17)15-19(24)23(27)26-22-10-6-7-13-25-22/h3-14,19H,15-16H2,1-2H3,(H,25,26,27)/t19-,24+/s2
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36n/an/an/an/an/an/an/an/a



Eisai Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-Orexin A from human OX2R expressed in CHO cells after 30 mins by topcount analysis


Bioorg Med Chem 22: 6071-88 (2014)


Article DOI: 10.1016/j.bmc.2014.08.034
BindingDB Entry DOI: 10.7270/Q20R9R0Q
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50029063
PNG
(CHEMBL3343258)
Show SMILES COc1ccc(OC[C@]2(C[C@H]2C(=O)Nc2cc(ccn2)C#N)c2ccccc2)cc1OC
Show InChI InChI=1/C25H23N3O4/c1-30-21-9-8-19(13-22(21)31-2)32-16-25(18-6-4-3-5-7-18)14-20(25)24(29)28-23-12-17(15-26)10-11-27-23/h3-13,20H,14,16H2,1-2H3,(H,27,28,29)/t20-,25+/s2
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103n/an/an/an/an/an/an/an/a



Eisai Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-Orexin A from human OX1R expressed in CHO cells after 30 mins by topcount analysis


Bioorg Med Chem 22: 6071-88 (2014)


Article DOI: 10.1016/j.bmc.2014.08.034
BindingDB Entry DOI: 10.7270/Q20R9R0Q
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50029065
PNG
(CHEMBL3343260)
Show SMILES COc1ccc(OCC2(CC2C(=O)Nc2ccc(cn2)C#N)c2ccccc2)cc1OC
Show InChI InChI=1/C25H23N3O4/c1-30-21-10-9-19(12-22(21)31-2)32-16-25(18-6-4-3-5-7-18)13-20(25)24(29)28-23-11-8-17(14-26)15-27-23/h3-12,15,20H,13,16H2,1-2H3,(H,27,28,29)
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106n/an/an/an/an/an/an/an/a



Eisai Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-Orexin A from human OX1R expressed in CHO cells after 30 mins by topcount analysis


Bioorg Med Chem 22: 6071-88 (2014)


Article DOI: 10.1016/j.bmc.2014.08.034
BindingDB Entry DOI: 10.7270/Q20R9R0Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50029053
PNG
(CHEMBL3341773)
Show SMILES COc1ccc(OC[C@]2(C[C@H]2C(=O)Nc2ccccn2)c2ccccc2)cc1
Show InChI InChI=1/C23H22N2O3/c1-27-18-10-12-19(13-11-18)28-16-23(17-7-3-2-4-8-17)15-20(23)22(26)25-21-9-5-6-14-24-21/h2-14,20H,15-16H2,1H3,(H,24,25,26)/t20-,23+/s2
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588n/an/an/an/an/an/an/an/a



Eisai Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-Orexin A from human OX2R expressed in CHO cells after 30 mins by topcount analysis


Bioorg Med Chem 22: 6071-88 (2014)


Article DOI: 10.1016/j.bmc.2014.08.034
BindingDB Entry DOI: 10.7270/Q20R9R0Q
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50029056
PNG
(CHEMBL3343251)
Show SMILES COCc1ccc(OC[C@]2(C[C@H]2C(=O)Nc2ccccn2)c2ccccc2)cc1OC
Show InChI InChI=1/C25H26N2O4/c1-29-16-18-11-12-20(14-22(18)30-2)31-17-25(19-8-4-3-5-9-19)15-21(25)24(28)27-23-10-6-7-13-26-23/h3-14,21H,15-17H2,1-2H3,(H,26,27,28)/t21-,25+/s2
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772n/an/an/an/an/an/an/an/a



Eisai Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-Orexin A from human OX1R expressed in CHO cells after 30 mins by topcount analysis


Bioorg Med Chem 22: 6071-88 (2014)


Article DOI: 10.1016/j.bmc.2014.08.034
BindingDB Entry DOI: 10.7270/Q20R9R0Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50029049
PNG
(CHEMBL3343247)
Show SMILES O=C(Nc1ccccn1)[C@@H]1C[C@@]1(COc1ccccc1)c1ccccc1
Show InChI InChI=1/C22H20N2O2/c25-21(24-20-13-7-8-14-23-20)19-15-22(19,17-9-3-1-4-10-17)16-26-18-11-5-2-6-12-18/h1-14,19H,15-16H2,(H,23,24,25)/t19-,22+/s2
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967n/an/an/an/an/an/an/an/a



Eisai Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-Orexin A from human OX2R expressed in CHO cells after 30 mins by topcount analysis


Bioorg Med Chem 22: 6071-88 (2014)


Article DOI: 10.1016/j.bmc.2014.08.034
BindingDB Entry DOI: 10.7270/Q20R9R0Q
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50029048
PNG
(CHEMBL3343246)
Show SMILES COc1ccc(OC[C@]2(C[C@H]2C(=O)Nc2ccccn2)c2ccccc2)cc1OC
Show InChI InChI=1/C24H24N2O4/c1-28-20-12-11-18(14-21(20)29-2)30-16-24(17-8-4-3-5-9-17)15-19(24)23(27)26-22-10-6-7-13-25-22/h3-14,19H,15-16H2,1-2H3,(H,25,26,27)/t19-,24+/s2
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PubMed
1.07E+3n/an/an/an/an/an/an/an/a



Eisai Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-Orexin A from human OX1R expressed in CHO cells after 30 mins by topcount analysis


Bioorg Med Chem 22: 6071-88 (2014)


Article DOI: 10.1016/j.bmc.2014.08.034
BindingDB Entry DOI: 10.7270/Q20R9R0Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50029054
PNG
(CHEMBL3343249)
Show SMILES COc1cccc(OC[C@]2(C[C@H]2C(=O)Nc2ccccn2)c2ccccc2)c1
Show InChI InChI=1/C23H22N2O3/c1-27-18-10-7-11-19(14-18)28-16-23(17-8-3-2-4-9-17)15-20(23)22(26)25-21-12-5-6-13-24-21/h2-14,20H,15-16H2,1H3,(H,24,25,26)/t20-,23+/s2
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1.33E+3n/an/an/an/an/an/an/an/a



Eisai Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-Orexin A from human OX2R expressed in CHO cells after 30 mins by topcount analysis


Bioorg Med Chem 22: 6071-88 (2014)


Article DOI: 10.1016/j.bmc.2014.08.034
BindingDB Entry DOI: 10.7270/Q20R9R0Q
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50029065
PNG
(CHEMBL3343260)
Show SMILES COc1ccc(OCC2(CC2C(=O)Nc2ccc(cn2)C#N)c2ccccc2)cc1OC
Show InChI InChI=1/C25H23N3O4/c1-30-21-10-9-19(12-22(21)31-2)32-16-25(18-6-4-3-5-7-18)13-20(25)24(29)28-23-11-8-17(14-26)15-27-23/h3-12,15,20H,13,16H2,1-2H3,(H,27,28,29)
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>2.00E+3n/an/an/an/an/an/an/an/a



Eisai Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-Orexin A from human OX1R expressed in CHO cells after 30 mins by topcount analysis


Bioorg Med Chem 22: 6071-88 (2014)


Article DOI: 10.1016/j.bmc.2014.08.034
BindingDB Entry DOI: 10.7270/Q20R9R0Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50029065
PNG
(CHEMBL3343260)
Show SMILES COc1ccc(OCC2(CC2C(=O)Nc2ccc(cn2)C#N)c2ccccc2)cc1OC
Show InChI InChI=1/C25H23N3O4/c1-30-21-10-9-19(12-22(21)31-2)32-16-25(18-6-4-3-5-7-18)13-20(25)24(29)28-23-11-8-17(14-26)15-27-23/h3-12,15,20H,13,16H2,1-2H3,(H,27,28,29)
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>2.00E+3n/an/an/an/an/an/an/an/a



Eisai Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-Orexin A from human OX2R expressed in CHO cells after 30 mins by topcount analysis


Bioorg Med Chem 22: 6071-88 (2014)


Article DOI: 10.1016/j.bmc.2014.08.034
BindingDB Entry DOI: 10.7270/Q20R9R0Q
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50029056
PNG
(CHEMBL3343251)
Show SMILES COCc1ccc(OC[C@]2(C[C@H]2C(=O)Nc2ccccn2)c2ccccc2)cc1OC
Show InChI InChI=1/C25H26N2O4/c1-29-16-18-11-12-20(14-22(18)30-2)31-17-25(19-8-4-3-5-9-19)15-21(25)24(28)27-23-10-6-7-13-26-23/h3-14,21H,15-17H2,1-2H3,(H,26,27,28)/t21-,25+/s2
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3.34E+3n/an/an/an/an/an/an/an/a



Eisai Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-Orexin A from human OX2R expressed in CHO cells after 30 mins by topcount analysis


Bioorg Med Chem 22: 6071-88 (2014)


Article DOI: 10.1016/j.bmc.2014.08.034
BindingDB Entry DOI: 10.7270/Q20R9R0Q
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50029053
PNG
(CHEMBL3341773)
Show SMILES COc1ccc(OC[C@]2(C[C@H]2C(=O)Nc2ccccn2)c2ccccc2)cc1
Show InChI InChI=1/C23H22N2O3/c1-27-18-10-12-19(13-11-18)28-16-23(17-7-3-2-4-8-17)15-20(23)22(26)25-21-9-5-6-14-24-21/h2-14,20H,15-16H2,1H3,(H,24,25,26)/t20-,23+/s2
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5.54E+3n/an/an/an/an/an/an/an/a



Eisai Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-Orexin A from human OX1R expressed in CHO cells after 30 mins by topcount analysis


Bioorg Med Chem 22: 6071-88 (2014)


Article DOI: 10.1016/j.bmc.2014.08.034
BindingDB Entry DOI: 10.7270/Q20R9R0Q
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50029049
PNG
(CHEMBL3343247)
Show SMILES O=C(Nc1ccccn1)[C@@H]1C[C@@]1(COc1ccccc1)c1ccccc1
Show InChI InChI=1/C22H20N2O2/c25-21(24-20-13-7-8-14-23-20)19-15-22(19,17-9-3-1-4-10-17)16-26-18-11-5-2-6-12-18/h1-14,19H,15-16H2,(H,23,24,25)/t19-,22+/s2
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6.84E+3n/an/an/an/an/an/an/an/a



Eisai Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-Orexin A from human OX1R expressed in CHO cells after 30 mins by topcount analysis


Bioorg Med Chem 22: 6071-88 (2014)


Article DOI: 10.1016/j.bmc.2014.08.034
BindingDB Entry DOI: 10.7270/Q20R9R0Q
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50029054
PNG
(CHEMBL3343249)
Show SMILES COc1cccc(OC[C@]2(C[C@H]2C(=O)Nc2ccccn2)c2ccccc2)c1
Show InChI InChI=1/C23H22N2O3/c1-27-18-10-7-11-19(14-18)28-16-23(17-8-3-2-4-9-17)15-20(23)22(26)25-21-12-5-6-13-24-21/h2-14,20H,15-16H2,1H3,(H,24,25,26)/t20-,23+/s2
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>1.00E+4n/an/an/an/an/an/an/an/a



Eisai Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-Orexin A from human OX1R expressed in CHO cells after 30 mins by topcount analysis


Bioorg Med Chem 22: 6071-88 (2014)


Article DOI: 10.1016/j.bmc.2014.08.034
BindingDB Entry DOI: 10.7270/Q20R9R0Q
More data for this
Ligand-Target Pair