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4 similar compounds to monomer 50292929

Compile data set for download or QSAR
Wt: 520.6
BDBM50292930
Wt: 522.6
BDBM50292931
Wt: 532.6
BDBM50292935
Wt: 518.6
BDBM50438822
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 13 hits for monomerid = 50292930,50292931,50292935,50438822   
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))
BDBM50438822
PNG
(CHEMBL2413367)
Show SMILES COc1ccc(C[C@@H]2N(CCc3cc(OC)c(OC)cc23)[C@@H](C(=O)NC(C)C)c2ccccc2)cc1OC
Show InChI InChI=1S/C31H38N2O5/c1-20(2)32-31(34)30(22-10-8-7-9-11-22)33-15-14-23-18-28(37-5)29(38-6)19-24(23)25(33)16-21-12-13-26(35-3)27(17-21)36-4/h7-13,17-20,25,30H,14-16H2,1-6H3,(H,32,34)/t25-,30+/m0/s1
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417n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of (2S)-N-(2-pyrrol-1-ylphenyl)-1-[2-[1-(tritritiomethyl)benzimidazol-2-yl]sulfanylacetyl]pyrrolidine-2-carboxamide from human OX2 recep...


Bioorg Med Chem Lett 26: 5809-5814 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.019
BindingDB Entry DOI: 10.7270/Q2MS3VRG
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50438822
PNG
(CHEMBL2413367)
Show SMILES COc1ccc(C[C@@H]2N(CCc3cc(OC)c(OC)cc23)[C@@H](C(=O)NC(C)C)c2ccccc2)cc1OC
Show InChI InChI=1S/C31H38N2O5/c1-20(2)32-31(34)30(22-10-8-7-9-11-22)33-15-14-23-18-28(37-5)29(38-6)19-24(23)25(33)16-21-12-13-26(35-3)27(17-21)36-4/h7-13,17-20,25,30H,14-16H2,1-6H3,(H,32,34)/t25-,30+/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Janssen Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to orexin receptor 1 (unknown origin)


Bioorg Med Chem Lett 23: 4761-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.057
BindingDB Entry DOI: 10.7270/Q25140NJ
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50438822
PNG
(CHEMBL2413367)
Show SMILES COc1ccc(C[C@@H]2N(CCc3cc(OC)c(OC)cc23)[C@@H](C(=O)NC(C)C)c2ccccc2)cc1OC
Show InChI InChI=1S/C31H38N2O5/c1-20(2)32-31(34)30(22-10-8-7-9-11-22)33-15-14-23-18-28(37-5)29(38-6)19-24(23)25(33)16-21-12-13-26(35-3)27(17-21)36-4/h7-13,17-20,25,30H,14-16H2,1-6H3,(H,32,34)/t25-,30+/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at orexin-1 receptor (unknown origin)


Bioorg Med Chem Lett 25: 2875-87 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.012
BindingDB Entry DOI: 10.7270/Q2BZ67T9
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50438822
PNG
(CHEMBL2413367)
Show SMILES COc1ccc(C[C@@H]2N(CCc3cc(OC)c(OC)cc23)[C@@H](C(=O)NC(C)C)c2ccccc2)cc1OC
Show InChI InChI=1S/C31H38N2O5/c1-20(2)32-31(34)30(22-10-8-7-9-11-22)33-15-14-23-18-28(37-5)29(38-6)19-24(23)25(33)16-21-12-13-26(35-3)27(17-21)36-4/h7-13,17-20,25,30H,14-16H2,1-6H3,(H,32,34)/t25-,30+/m0/s1
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n/an/a 417n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at orexin-2 receptor (unknown origin)


Bioorg Med Chem Lett 25: 2875-87 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.012
BindingDB Entry DOI: 10.7270/Q2BZ67T9
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50292930
PNG
(CHEMBL454924 | N-(cyclopropylmethyl)-2-(1-(3,4-dif...)
Show SMILES COc1cc2CCN(C(C(=O)NCC3CC3)c3ccccc3)C(CCc3ccc(F)c(F)c3)c2cc1OC
Show InChI InChI=1S/C31H34F2N2O3/c1-37-28-17-23-14-15-35(30(22-6-4-3-5-7-22)31(36)34-19-21-8-9-21)27(24(23)18-29(28)38-2)13-11-20-10-12-25(32)26(33)16-20/h3-7,10,12,16-18,21,27,30H,8-9,11,13-15,19H2,1-2H3,(H,34,36)
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n/an/a 552n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of OX1 receptor


J Med Chem 52: 891-903 (2009)


Article DOI: 10.1021/jm801296d
BindingDB Entry DOI: 10.7270/Q2TM7B3D
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50292931
PNG
(CHEMBL489686 | N-butyl-2-(1-(3,4-difluorophenethyl...)
Show SMILES CCCCNC(=O)C(N1CCc2cc(OC)c(OC)cc2C1CCc1ccc(F)c(F)c1)c1ccccc1
Show InChI InChI=1S/C31H36F2N2O3/c1-4-5-16-34-31(36)30(22-9-7-6-8-10-22)35-17-15-23-19-28(37-2)29(38-3)20-24(23)27(35)14-12-21-11-13-25(32)26(33)18-21/h6-11,13,18-20,27,30H,4-5,12,14-17H2,1-3H3,(H,34,36)
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n/an/a 1.91E+3n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of OX1 receptor


J Med Chem 52: 891-903 (2009)


Article DOI: 10.1021/jm801296d
BindingDB Entry DOI: 10.7270/Q2TM7B3D
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50438822
PNG
(CHEMBL2413367)
Show SMILES COc1ccc(C[C@@H]2N(CCc3cc(OC)c(OC)cc23)[C@@H](C(=O)NC(C)C)c2ccccc2)cc1OC
Show InChI InChI=1S/C31H38N2O5/c1-20(2)32-31(34)30(22-10-8-7-9-11-22)33-15-14-23-18-28(37-5)29(38-6)19-24(23)25(33)16-21-12-13-26(35-3)27(17-21)36-4/h7-13,17-20,25,30H,14-16H2,1-6H3,(H,32,34)/t25-,30+/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Antagonist activity at OX1 receptor (unknown origin)


J Med Chem 56: 6901-16 (2013)


Article DOI: 10.1021/jm400720h
BindingDB Entry DOI: 10.7270/Q22Z16Z9
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50292930
PNG
(CHEMBL454924 | N-(cyclopropylmethyl)-2-(1-(3,4-dif...)
Show SMILES COc1cc2CCN(C(C(=O)NCC3CC3)c3ccccc3)C(CCc3ccc(F)c(F)c3)c2cc1OC
Show InChI InChI=1S/C31H34F2N2O3/c1-37-28-17-23-14-15-35(30(22-6-4-3-5-7-22)31(36)34-19-21-8-9-21)27(24(23)18-29(28)38-2)13-11-20-10-12-25(32)26(33)16-20/h3-7,10,12,16-18,21,27,30H,8-9,11,13-15,19H2,1-2H3,(H,34,36)
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n/an/a 14n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of OX2 receptor


J Med Chem 52: 891-903 (2009)


Article DOI: 10.1021/jm801296d
BindingDB Entry DOI: 10.7270/Q2TM7B3D
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50292931
PNG
(CHEMBL489686 | N-butyl-2-(1-(3,4-difluorophenethyl...)
Show SMILES CCCCNC(=O)C(N1CCc2cc(OC)c(OC)cc2C1CCc1ccc(F)c(F)c1)c1ccccc1
Show InChI InChI=1S/C31H36F2N2O3/c1-4-5-16-34-31(36)30(22-9-7-6-8-10-22)35-17-15-23-19-28(37-2)29(38-3)20-24(23)27(35)14-12-21-11-13-25(32)26(33)18-21/h6-11,13,18-20,27,30H,4-5,12,14-17H2,1-3H3,(H,34,36)
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n/an/a 19n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of OX2 receptor


J Med Chem 52: 891-903 (2009)


Article DOI: 10.1021/jm801296d
BindingDB Entry DOI: 10.7270/Q2TM7B3D
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50292935
PNG
(CHEMBL521649 | N-butyl-2-(1-(3,4-dimethoxybenzyl)-...)
Show SMILES CCCCNC(=O)C(N1CCc2cc(OC)c(OC)cc2C1Cc1ccc(OC)c(OC)c1)c1ccccc1
Show InChI InChI=1S/C32H40N2O5/c1-6-7-16-33-32(35)31(23-11-9-8-10-12-23)34-17-15-24-20-29(38-4)30(39-5)21-25(24)26(34)18-22-13-14-27(36-2)28(19-22)37-3/h8-14,19-21,26,31H,6-7,15-18H2,1-5H3,(H,33,35)
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n/an/a 1.81E+3n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of OX2 receptor


J Med Chem 52: 891-903 (2009)


Article DOI: 10.1021/jm801296d
BindingDB Entry DOI: 10.7270/Q2TM7B3D
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50438822
PNG
(CHEMBL2413367)
Show SMILES COc1ccc(C[C@@H]2N(CCc3cc(OC)c(OC)cc23)[C@@H](C(=O)NC(C)C)c2ccccc2)cc1OC
Show InChI InChI=1S/C31H38N2O5/c1-20(2)32-31(34)30(22-10-8-7-9-11-22)33-15-14-23-18-28(37-5)29(38-6)19-24(23)25(33)16-21-12-13-26(35-3)27(17-21)36-4/h7-13,17-20,25,30H,14-16H2,1-6H3,(H,32,34)/t25-,30+/m0/s1
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n/an/a 417n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Antagonist activity at OX2 receptor (unknown origin)


J Med Chem 56: 6901-16 (2013)


Article DOI: 10.1021/jm400720h
BindingDB Entry DOI: 10.7270/Q22Z16Z9
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50438822
PNG
(CHEMBL2413367)
Show SMILES COc1ccc(C[C@@H]2N(CCc3cc(OC)c(OC)cc23)[C@@H](C(=O)NC(C)C)c2ccccc2)cc1OC
Show InChI InChI=1S/C31H38N2O5/c1-20(2)32-31(34)30(22-10-8-7-9-11-22)33-15-14-23-18-28(37-5)29(38-6)19-24(23)25(33)16-21-12-13-26(35-3)27(17-21)36-4/h7-13,17-20,25,30H,14-16H2,1-6H3,(H,32,34)/t25-,30+/m0/s1
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n/an/a 417n/an/an/an/an/an/a



Janssen Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to orexin receptor 2 (unknown origin)


Bioorg Med Chem Lett 23: 4761-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.057
BindingDB Entry DOI: 10.7270/Q25140NJ
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50292935
PNG
(CHEMBL521649 | N-butyl-2-(1-(3,4-dimethoxybenzyl)-...)
Show SMILES CCCCNC(=O)C(N1CCc2cc(OC)c(OC)cc2C1Cc1ccc(OC)c(OC)c1)c1ccccc1
Show InChI InChI=1S/C32H40N2O5/c1-6-7-16-33-32(35)31(23-11-9-8-10-12-23)34-17-15-24-20-29(38-4)30(39-5)21-25(24)26(34)18-22-13-14-27(36-2)28(19-22)37-3/h8-14,19-21,26,31H,6-7,15-18H2,1-5H3,(H,33,35)
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n/an/a 75n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of OX1 receptor


J Med Chem 52: 891-903 (2009)


Article DOI: 10.1021/jm801296d
BindingDB Entry DOI: 10.7270/Q2TM7B3D
More data for this
Ligand-Target Pair