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BDBM163977 US9062078, 108::US9475819, 108::US9637496, 108::US9695183, 108

SMILES: COc1cccc(c1C(=O)N1C2CCC1C(COc1ccc(F)cn1)C2)-n1nccn1

InChI Key: InChIKey=DFEKQDAZWFHCQK-UHFFFAOYNA-N

Data: 12 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 12 hits for monomerid = 163977   
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 1 (OX1)


(Rattus norvegicus (Rat))
BDBM163977
PNG
(US9062078, 108 | US9475819, 108 | US9637496, 108 |...)
Show SMILES COc1cccc(c1C(=O)N1C2CCC1C(COc1ccc(F)cn1)C2)-n1nccn1
Show InChI InChI=1/C22H22FN5O3/c1-30-19-4-2-3-18(28-25-9-10-26-28)21(19)22(29)27-16-6-7-17(27)14(11-16)13-31-20-8-5-15(23)12-24-20/h2-5,8-10,12,14,16-17H,6-7,11,13H2,1H3
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10 -10.1n/an/an/an/an/an/a4



Janssen Pharmaceutica NV

US Patent


Assay Description
Human Embryonic Kidney 293 cells (HEK293) stably expressing rat orexin 1 receptor (Genebank accession number NM_001525) or Chinese ovary cells (CHO) ...


US Patent US9475819 (2016)


BindingDB Entry DOI: 10.7270/Q2DZ0771
More data for this
Ligand-Target Pair
Orexin receptor type 1 (OX1)


(Rattus norvegicus (Rat))
BDBM163977
PNG
(US9062078, 108 | US9475819, 108 | US9637496, 108 |...)
Show SMILES COc1cccc(c1C(=O)N1C2CCC1C(COc1ccc(F)cn1)C2)-n1nccn1
Show InChI InChI=1/C22H22FN5O3/c1-30-19-4-2-3-18(28-25-9-10-26-28)21(19)22(29)27-16-6-7-17(27)14(11-16)13-31-20-8-5-15(23)12-24-20/h2-5,8-10,12,14,16-17H,6-7,11,13H2,1H3
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10n/an/an/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
Human Embryonic Kidney 293 cells (HEK293) stably expressing rat orexin 1 receptor (Genebank accession number NM_001525) or Chinese ovary cells (CHO) ...


US Patent US9637496 (2017)


Article DOI: 10.1016/j.bmcl.2006.07.061
BindingDB Entry DOI: 10.7270/Q24J0H68
More data for this
Ligand-Target Pair
Orexin receptor type 1 (OX1)


(Rattus norvegicus (Rat))
BDBM163977
PNG
(US9062078, 108 | US9475819, 108 | US9637496, 108 |...)
Show SMILES COc1cccc(c1C(=O)N1C2CCC1C(COc1ccc(F)cn1)C2)-n1nccn1
Show InChI InChI=1/C22H22FN5O3/c1-30-19-4-2-3-18(28-25-9-10-26-28)21(19)22(29)27-16-6-7-17(27)14(11-16)13-31-20-8-5-15(23)12-24-20/h2-5,8-10,12,14,16-17H,6-7,11,13H2,1H3
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10 -10.1n/an/an/an/an/an/a4



Janssen Pharmaceutica NV

US Patent


Assay Description
Human Embryonic Kidney 293 cells (HEK293) stably expressing rat orexin 1 receptor (Genebank accession number NM_001525) or Chinese ovary cells (CHO) ...


US Patent US9695183 (2017)


BindingDB Entry DOI: 10.7270/Q2N58JHM
More data for this
Ligand-Target Pair
Orexin receptor type 1 (OX1)


(Rattus norvegicus (Rat))
BDBM163977
PNG
(US9062078, 108 | US9475819, 108 | US9637496, 108 |...)
Show SMILES COc1cccc(c1C(=O)N1C2CCC1C(COc1ccc(F)cn1)C2)-n1nccn1
Show InChI InChI=1/C22H22FN5O3/c1-30-19-4-2-3-18(28-25-9-10-26-28)21(19)22(29)27-16-6-7-17(27)14(11-16)13-31-20-8-5-15(23)12-24-20/h2-5,8-10,12,14,16-17H,6-7,11,13H2,1H3
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10 -11.5n/an/an/an/an/an/a40



Janssen Pharmaceutica NV

US Patent


Assay Description
HEK293 stably expressing human orexin 2 receptor (Genebank accession number NM001526) were grown to confluency in DMEM (Hyclone, cat #SH30022), 10% F...


US Patent US9062078 (2015)


BindingDB Entry DOI: 10.7270/Q2RX99V3
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM163977
PNG
(US9062078, 108 | US9475819, 108 | US9637496, 108 |...)
Show SMILES COc1cccc(c1C(=O)N1C2CCC1C(COc1ccc(F)cn1)C2)-n1nccn1
Show InChI InChI=1/C22H22FN5O3/c1-30-19-4-2-3-18(28-25-9-10-26-28)21(19)22(29)27-16-6-7-17(27)14(11-16)13-31-20-8-5-15(23)12-24-20/h2-5,8-10,12,14,16-17H,6-7,11,13H2,1H3
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12 -11.3n/an/an/an/an/an/a40



Janssen Pharmaceutica NV

US Patent


Assay Description
HEK293 stably expressing human orexin 2 receptor (Genebank accession number NM_001526) were grown to confluency in DMEM (Hyclone, cat #SH30022), 10% ...


US Patent US9475819 (2016)


BindingDB Entry DOI: 10.7270/Q2DZ0771
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM163977
PNG
(US9062078, 108 | US9475819, 108 | US9637496, 108 |...)
Show SMILES COc1cccc(c1C(=O)N1C2CCC1C(COc1ccc(F)cn1)C2)-n1nccn1
Show InChI InChI=1/C22H22FN5O3/c1-30-19-4-2-3-18(28-25-9-10-26-28)21(19)22(29)27-16-6-7-17(27)14(11-16)13-31-20-8-5-15(23)12-24-20/h2-5,8-10,12,14,16-17H,6-7,11,13H2,1H3
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12n/an/an/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
HEK293 stably expressing human orexin 2 receptor (Genebank accession number NM_001526) were grown to confluency in DMEM (Hyclone, cat #SH30022), 10% ...


US Patent US9637496 (2017)


Article DOI: 10.1016/j.bmcl.2006.07.061
BindingDB Entry DOI: 10.7270/Q24J0H68
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM163977
PNG
(US9062078, 108 | US9475819, 108 | US9637496, 108 |...)
Show SMILES COc1cccc(c1C(=O)N1C2CCC1C(COc1ccc(F)cn1)C2)-n1nccn1
Show InChI InChI=1/C22H22FN5O3/c1-30-19-4-2-3-18(28-25-9-10-26-28)21(19)22(29)27-16-6-7-17(27)14(11-16)13-31-20-8-5-15(23)12-24-20/h2-5,8-10,12,14,16-17H,6-7,11,13H2,1H3
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12n/an/an/an/an/an/an/an/a



Janssen Pharmaceutica NV

US Patent


Assay Description
Human Embryonic Kidney 293 cells (HEK293) stably expressing rat orexin 1 receptor (Genebank accession number NM_001525) or Chinese ovary cells (CHO) ...


US Patent US9637496 (2017)


Article DOI: 10.1016/j.bmcl.2006.07.061
BindingDB Entry DOI: 10.7270/Q24J0H68
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM163977
PNG
(US9062078, 108 | US9475819, 108 | US9637496, 108 |...)
Show SMILES COc1cccc(c1C(=O)N1C2CCC1C(COc1ccc(F)cn1)C2)-n1nccn1
Show InChI InChI=1/C22H22FN5O3/c1-30-19-4-2-3-18(28-25-9-10-26-28)21(19)22(29)27-16-6-7-17(27)14(11-16)13-31-20-8-5-15(23)12-24-20/h2-5,8-10,12,14,16-17H,6-7,11,13H2,1H3
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12 -10.0n/an/an/an/an/an/a4



Janssen Pharmaceutica NV

US Patent


Assay Description
Human Embryonic Kidney 293 cells (HEK293) stably expressing rat orexin 1 receptor (Genebank accession number NM_001525) or Chinese ovary cells (CHO) ...


US Patent US9695183 (2017)


BindingDB Entry DOI: 10.7270/Q2N58JHM
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM163977
PNG
(US9062078, 108 | US9475819, 108 | US9637496, 108 |...)
Show SMILES COc1cccc(c1C(=O)N1C2CCC1C(COc1ccc(F)cn1)C2)-n1nccn1
Show InChI InChI=1/C22H22FN5O3/c1-30-19-4-2-3-18(28-25-9-10-26-28)21(19)22(29)27-16-6-7-17(27)14(11-16)13-31-20-8-5-15(23)12-24-20/h2-5,8-10,12,14,16-17H,6-7,11,13H2,1H3
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12 -10.0n/an/an/an/an/an/a4



Janssen Pharmaceutica NV

US Patent


Assay Description
Human Embryonic Kidney 293 cells (HEK293) stably expressing rat orexin 1 receptor (Genebank accession number NM_001525) or Chinese ovary cells (CHO) ...


US Patent US9475819 (2016)


BindingDB Entry DOI: 10.7270/Q2DZ0771
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM163977
PNG
(US9062078, 108 | US9475819, 108 | US9637496, 108 |...)
Show SMILES COc1cccc(c1C(=O)N1C2CCC1C(COc1ccc(F)cn1)C2)-n1nccn1
Show InChI InChI=1/C22H22FN5O3/c1-30-19-4-2-3-18(28-25-9-10-26-28)21(19)22(29)27-16-6-7-17(27)14(11-16)13-31-20-8-5-15(23)12-24-20/h2-5,8-10,12,14,16-17H,6-7,11,13H2,1H3
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12 -11.3n/an/an/an/an/an/a40



Janssen Pharmaceutica NV

US Patent


Assay Description
HEK293 stably expressing human orexin 2 receptor (Genebank accession number NM_001526) were grown to confluency in DMEM (Hyclone, cat # SH30022), 10%...


US Patent US9695183 (2017)


BindingDB Entry DOI: 10.7270/Q2N58JHM
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM163977
PNG
(US9062078, 108 | US9475819, 108 | US9637496, 108 |...)
Show SMILES COc1cccc(c1C(=O)N1C2CCC1C(COc1ccc(F)cn1)C2)-n1nccn1
Show InChI InChI=1/C22H22FN5O3/c1-30-19-4-2-3-18(28-25-9-10-26-28)21(19)22(29)27-16-6-7-17(27)14(11-16)13-31-20-8-5-15(23)12-24-20/h2-5,8-10,12,14,16-17H,6-7,11,13H2,1H3
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12 -11.3n/an/an/an/an/an/a40



Janssen Pharmaceutica NV

US Patent


Assay Description
HEK293 stably expressing human orexin 2 receptor (Genebank accession number NM001526) were grown to confluency in DMEM (Hyclone, cat #SH30022), 10% F...


US Patent US9062078 (2015)


BindingDB Entry DOI: 10.7270/Q2RX99V3
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM163977
PNG
(US9062078, 108 | US9475819, 108 | US9637496, 108 |...)
Show SMILES COc1cccc(c1C(=O)N1C2CCC1C(COc1ccc(F)cn1)C2)-n1nccn1
Show InChI InChI=1/C22H22FN5O3/c1-30-19-4-2-3-18(28-25-9-10-26-28)21(19)22(29)27-16-6-7-17(27)14(11-16)13-31-20-8-5-15(23)12-24-20/h2-5,8-10,12,14,16-17H,6-7,11,13H2,1H3
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12 -10.0n/an/an/an/an/an/a4



Janssen Pharmaceutica NV

US Patent


Assay Description
Human Embryonic Kidney 293 cells (HEK293) stably expressing rat orexin 1 receptor (Genebank accession number NM001525) or Chinese ovary cells (CHO) s...


US Patent US9062078 (2015)


BindingDB Entry DOI: 10.7270/Q2RX99V3
More data for this
Ligand-Target Pair