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BDBM118537 US8653263, 190::US9586962, Example 190

SMILES: Clc1ccc2nc(sc2c1)N1CC2CN(CC2C1)C(=O)c1ccccc1-c1ccccc1

InChI Key: InChIKey=IFQYPTSNEUOXLZ-UHFFFAOYNA-N

Data: 4 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 4 hits for monomerid = 118537   
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


(Homo sapiens (Human))
BDBM118537
PNG
(US8653263, 190 | US9586962, Example 190)
Show SMILES Clc1ccc2nc(sc2c1)N1CC2CN(CC2C1)C(=O)c1ccccc1-c1ccccc1
Show InChI InChI=1/C26H22ClN3OS/c27-20-10-11-23-24(12-20)32-26(28-23)30-15-18-13-29(14-19(18)16-30)25(31)22-9-5-4-8-21(22)17-6-2-1-3-7-17/h1-12,18-19H,13-16H2
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Article
US Patent
1.30E+3 -8.02n/an/an/an/an/an/a25



Janssen Pharmaceutica NV

US Patent


Assay Description
Chinese ovary cells (CHO) stably expressing human orexin 1 receptor (Genebank accession number NM_001526) were grown to confluency in DMEM/F12 (Gibco...


US Patent US9586962 (2017)


Article DOI: 10.1016/j.bmcl.2004.03.105
BindingDB Entry DOI: 10.7270/Q27H1MN9
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM118537
PNG
(US8653263, 190 | US9586962, Example 190)
Show SMILES Clc1ccc2nc(sc2c1)N1CC2CN(CC2C1)C(=O)c1ccccc1-c1ccccc1
Show InChI InChI=1/C26H22ClN3OS/c27-20-10-11-23-24(12-20)32-26(28-23)30-15-18-13-29(14-19(18)16-30)25(31)22-9-5-4-8-21(22)17-6-2-1-3-7-17/h1-12,18-19H,13-16H2
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US Patent
1.30E+3n/an/an/an/an/an/an/an/a



Janssen Pharmaceutica

US Patent


Assay Description
The in vitro affinity of the compounds for the human orexin-1 and orexin-2 receptors was determined by competitive radioligand binding using [3H]SB S...


US Patent US8653263 (2014)


BindingDB Entry DOI: 10.7270/Q2BR8QV7
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM118537
PNG
(US8653263, 190 | US9586962, Example 190)
Show SMILES Clc1ccc2nc(sc2c1)N1CC2CN(CC2C1)C(=O)c1ccccc1-c1ccccc1
Show InChI InChI=1/C26H22ClN3OS/c27-20-10-11-23-24(12-20)32-26(28-23)30-15-18-13-29(14-19(18)16-30)25(31)22-9-5-4-8-21(22)17-6-2-1-3-7-17/h1-12,18-19H,13-16H2
PDB

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US Patent
5.00E+3 -7.23n/an/an/an/an/an/a25



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/F12 (Gibco, Cat #11039), in D...


US Patent US9586962 (2017)


Article DOI: 10.1016/j.bmcl.2004.03.105
BindingDB Entry DOI: 10.7270/Q27H1MN9
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM118537
PNG
(US8653263, 190 | US9586962, Example 190)
Show SMILES Clc1ccc2nc(sc2c1)N1CC2CN(CC2C1)C(=O)c1ccccc1-c1ccccc1
Show InChI InChI=1/C26H22ClN3OS/c27-20-10-11-23-24(12-20)32-26(28-23)30-15-18-13-29(14-19(18)16-30)25(31)22-9-5-4-8-21(22)17-6-2-1-3-7-17/h1-12,18-19H,13-16H2
PDB

Reactome pathway
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PC cid
PC sid
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US Patent
5.00E+3n/an/an/an/an/an/an/an/a



Janssen Pharmaceutica

US Patent


Assay Description
The in vitro affinity of the compounds for the human orexin-1 and orexin-2 receptors was determined by competitive radioligand binding using [3H]SB S...


US Patent US8653263 (2014)


BindingDB Entry DOI: 10.7270/Q2BR8QV7
More data for this
Ligand-Target Pair