Found 11 hits Enz. Inhib. hit(s) with Target = 'Orexin receptor type 2' and Ligand = 'BDBM50318701' Target/Host (Institution) | Ligand | Target/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 | pH | Temp °C |
Orexin receptor type 2
(Homo sapiens (Human)) | BDBM50318701
(CHEMBL1083659 | MK-4305 | [(7R)-4-(5-Chloro-1,3-be...)Show SMILES C[C@@H]1CCN(CCN1C(=O)c1cc(C)ccc1-n1nccn1)c1nc2cc(Cl)ccc2o1 |r| Show InChI InChI=1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3/t16-/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
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| DrugBank PDB Article PubMed
| 0.350 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
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... |
J Med Chem 53: 5320-32 (2010)
Article DOI: 10.1021/jm100541c BindingDB Entry DOI: 10.7270/Q29K4C61 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Orexin receptor type 2
(Homo sapiens (Human)) | BDBM50318701
(CHEMBL1083659 | MK-4305 | [(7R)-4-(5-Chloro-1,3-be...)Show SMILES C[C@@H]1CCN(CCN1C(=O)c1cc(C)ccc1-n1nccn1)c1nc2cc(Cl)ccc2o1 |r| Show InChI InChI=1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3/t16-/m1/s1 | PDB
Reactome pathway KEGG
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| DrugBank PDB Article PubMed
| 0.400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | 3D Structure (crystal) |
Orexin receptor type 2
(Homo sapiens (Human)) | BDBM50318701
(CHEMBL1083659 | MK-4305 | [(7R)-4-(5-Chloro-1,3-be...)Show SMILES C[C@@H]1CCN(CCN1C(=O)c1cc(C)ccc1-n1nccn1)c1nc2cc(Cl)ccc2o1 |r| Show InChI InChI=1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3/t16-/m1/s1 | PDB
Reactome pathway KEGG
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| DrugBank PDB Article PubMed
| 0.400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Displacement of [3H]radioligand from human orexin-2 receptor expressed in CHO cells after 3 hrs by scintillation counting analysis |
Bioorg Med Chem Lett 24: 2079-85 (2014)
Article DOI: 10.1016/j.bmcl.2014.03.052 BindingDB Entry DOI: 10.7270/Q2MW2JPH |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Orexin receptor type 2
(Homo sapiens (Human)) | BDBM50318701
(CHEMBL1083659 | MK-4305 | [(7R)-4-(5-Chloro-1,3-be...)Show SMILES C[C@@H]1CCN(CCN1C(=O)c1cc(C)ccc1-n1nccn1)c1nc2cc(Cl)ccc2o1 |r| Show InChI InChI=1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3/t16-/m1/s1 | PDB
Reactome pathway KEGG
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| DrugBank PDB Article PubMed
| 0.794 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Sosei Heptares
Curated by ChEMBL
| Assay Description Displacement of [3H]4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from human wild-typ... |
J Med Chem 63: 1528-1543 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01787 BindingDB Entry DOI: 10.7270/Q2474F8R |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Orexin receptor type 2
(Mus musculus) | BDBM50318701
(CHEMBL1083659 | MK-4305 | [(7R)-4-(5-Chloro-1,3-be...)Show SMILES C[C@@H]1CCN(CCN1C(=O)c1cc(C)ccc1-n1nccn1)c1nc2cc(Cl)ccc2o1 |r| Show InChI InChI=1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3/t16-/m1/s1 | PDB
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| PDB Article PubMed
| 8.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for BioMedical Research
Curated by ChEMBL
| Assay Description Antagonist activity at mouse OX2 receptor expressed in HEK cells assessed as inhibition of orexin A-induced Ca2+ accumulation after 1 hr by Fluo-4-AM... |
J Med Chem 56: 7590-607 (2013)
Article DOI: 10.1021/jm4007627 BindingDB Entry DOI: 10.7270/Q2M90B3S |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Orexin receptor type 2
(Homo sapiens (Human)) | BDBM50318701
(CHEMBL1083659 | MK-4305 | [(7R)-4-(5-Chloro-1,3-be...)Show SMILES C[C@@H]1CCN(CCN1C(=O)c1cc(C)ccc1-n1nccn1)c1nc2cc(Cl)ccc2o1 |r| Show InChI InChI=1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3/t16-/m1/s1 | PDB
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| DrugBank PDB Article PubMed
| 12 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | 3D Structure (crystal) |
Orexin receptor type 2
(Homo sapiens (Human)) | BDBM50318701
(CHEMBL1083659 | MK-4305 | [(7R)-4-(5-Chloro-1,3-be...)Show SMILES C[C@@H]1CCN(CCN1C(=O)c1cc(C)ccc1-n1nccn1)c1nc2cc(Cl)ccc2o1 |r| Show InChI InChI=1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3/t16-/m1/s1 | PDB
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| DrugBank PDB Article PubMed
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed as inhibition of orexin-A-induced intracellular calcium level after 60... |
Bioorg Med Chem Lett 25: 4992-9 (2015)
Article DOI: 10.1016/j.bmcl.2014.12.081 BindingDB Entry DOI: 10.7270/Q2N58P5S |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Orexin receptor type 2
(Homo sapiens (Human)) | BDBM50318701
(CHEMBL1083659 | MK-4305 | [(7R)-4-(5-Chloro-1,3-be...)Show SMILES C[C@@H]1CCN(CCN1C(=O)c1cc(C)ccc1-n1nccn1)c1nc2cc(Cl)ccc2o1 |r| Show InChI InChI=1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3/t16-/m1/s1 | PDB
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| DrugBank PDB Article PubMed
| n/a | n/a | 56 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of orexin-A-induced intracellular calcium mobilization after 5 mins b... |
J Med Chem 53: 5320-32 (2010)
Article DOI: 10.1021/jm100541c BindingDB Entry DOI: 10.7270/Q29K4C61 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Orexin receptor type 2
(Homo sapiens (Human)) | BDBM50318701
(CHEMBL1083659 | MK-4305 | [(7R)-4-(5-Chloro-1,3-be...)Show SMILES C[C@@H]1CCN(CCN1C(=O)c1cc(C)ccc1-n1nccn1)c1nc2cc(Cl)ccc2o1 |r| Show InChI InChI=1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3/t16-/m1/s1 | PDB
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| DrugBank PDB Article PubMed
| n/a | n/a | 56 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Antagonist activity at human orexin-2 receptor expressed in CHO cells assessed as inhibition of Ala-6, 12-induced responses by FLIPR assay |
Bioorg Med Chem Lett 24: 2079-85 (2014)
Article DOI: 10.1016/j.bmcl.2014.03.052 BindingDB Entry DOI: 10.7270/Q2MW2JPH |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Orexin receptor type 2
(Homo sapiens (Human)) | BDBM50318701
(CHEMBL1083659 | MK-4305 | [(7R)-4-(5-Chloro-1,3-be...)Show SMILES C[C@@H]1CCN(CCN1C(=O)c1cc(C)ccc1-n1nccn1)c1nc2cc(Cl)ccc2o1 |r| Show InChI InChI=1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3/t16-/m1/s1 | PDB
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| DrugBank PDB Article PubMed
| n/a | n/a | 56 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Antagonist activity at OX2R (unknown origin) |
J Med Chem 59: 504-30 (2016)
Article DOI: 10.1021/acs.jmedchem.5b00832 BindingDB Entry DOI: 10.7270/Q29C709W |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Orexin receptor type 2
(Homo sapiens (Human)) | BDBM50318701
(CHEMBL1083659 | MK-4305 | [(7R)-4-(5-Chloro-1,3-be...)Show SMILES C[C@@H]1CCN(CCN1C(=O)c1cc(C)ccc1-n1nccn1)c1nc2cc(Cl)ccc2o1 |r| Show InChI InChI=1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3/t16-/m1/s1 | PDB
Reactome pathway KEGG
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| DrugBank PDB Article PubMed
| n/a | n/a | 138 | n/a | n/a | n/a | n/a | n/a | n/a |
WuXi AppTec (Shanghai) Co. Ltd.
Curated by ChEMBL
| Assay Description Antagonist activity at human orexin 2 receptor expressed in HEK293 cells assessed as inhibition of orexin-induced calcium mobilization after 60 mins ... |
Bioorg Med Chem Lett 27: 1458-1462 (2017)
Article DOI: 10.1016/j.bmcl.2017.01.075 BindingDB Entry DOI: 10.7270/Q2RR21HX |
More data for this Ligand-Target Pair | 3D Structure (crystal) |