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BDBM250301 US10501411, Example 211::US9452980, 211

SMILES: COC(=O)c1ccc(COc2ccc(cc2)C(=O)Nc2ccc(cc2)C2CNCCO2)cc1

InChI Key: InChIKey=BWCYBKOHQWMMEA-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 = 250301   
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
Trace amine-associated receptor 1 (TAAR1)


(Rattus norvegicus (Rat))
BDBM250301
PNG
(US10501411, Example 211 | US9452980, 211)
Show SMILES COC(=O)c1ccc(COc2ccc(cc2)C(=O)Nc2ccc(cc2)C2CNCCO2)cc1
Show InChI InChI=1/C26H26N2O5/c1-31-26(30)21-4-2-18(3-5-21)17-33-23-12-8-20(9-13-23)25(29)28-22-10-6-19(7-11-22)24-16-27-14-15-32-24/h2-13,24,27H,14-17H2,1H3,(H,28,29)
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UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
0.900 -12.8n/an/an/an/an/a7.437



Hoffmann-La Roche Inc

US Patent


Assay Description
HEK-293 cells stably expressing rat TAAR1 were maintained at 37° C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%, hea...


US Patent US9452980 (2016)


BindingDB Entry DOI: 10.7270/Q2X63KVF
More data for this
Ligand-Target Pair
Trace amine-associated receptor 1


(Rattus norvegicus (Rat))
BDBM250301
PNG
(US10501411, Example 211 | US9452980, 211)
Show SMILES COC(=O)c1ccc(COc2ccc(cc2)C(=O)Nc2ccc(cc2)C2CNCCO2)cc1
Show InChI InChI=1/C26H26N2O5/c1-31-26(30)21-4-2-18(3-5-21)17-33-23-12-8-20(9-13-23)25(29)28-22-10-6-19(7-11-22)24-16-27-14-15-32-24/h2-13,24,27H,14-17H2,1H3,(H,28,29)
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
0.900n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Rat: The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentr...


US Patent US10501411 (2019)

More data for this
Ligand-Target Pair
Trace amine-associated receptor 1 (TAAR1)


(Mus musculus (Mouse))
BDBM250301
PNG
(US10501411, Example 211 | US9452980, 211)
Show SMILES COC(=O)c1ccc(COc2ccc(cc2)C(=O)Nc2ccc(cc2)C2CNCCO2)cc1
Show InChI InChI=1/C26H26N2O5/c1-31-26(30)21-4-2-18(3-5-21)17-33-23-12-8-20(9-13-23)25(29)28-22-10-6-19(7-11-22)24-16-27-14-15-32-24/h2-13,24,27H,14-17H2,1H3,(H,28,29)
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UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
4n/an/an/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Mouse: The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concen...


US Patent US10501411 (2019)

More data for this
Ligand-Target Pair
Trace amine-associated receptor 1 (TAAR1)


(Mus musculus (Mouse))
BDBM250301
PNG
(US10501411, Example 211 | US9452980, 211)
Show SMILES COC(=O)c1ccc(COc2ccc(cc2)C(=O)Nc2ccc(cc2)C2CNCCO2)cc1
Show InChI InChI=1/C26H26N2O5/c1-31-26(30)21-4-2-18(3-5-21)17-33-23-12-8-20(9-13-23)25(29)28-22-10-6-19(7-11-22)24-16-27-14-15-32-24/h2-13,24,27H,14-17H2,1H3,(H,28,29)
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
4 -11.9n/an/an/an/an/a7.437



Hoffmann-La Roche Inc

US Patent


Assay Description
HEK-293 cells stably expressing mouse TAAR1 were maintained at 37° C. and 5% CO2 in DMEM high glucose medium, containing fetal calf serum (10%, h...


US Patent US9452980 (2016)


BindingDB Entry DOI: 10.7270/Q2X63KVF
More data for this
Ligand-Target Pair