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2 similar compounds to monomer 50029057

Compile data set for download or QSAR
Wt: 404.4
BDBM50029058
Wt: 403.4
BDBM50029044

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50029058,50029044   
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))
BDBM50029044
PNG
(CHEMBL3343242)
Show SMILES COc1ccc(OC[C@]2(C[C@H]2C(=O)Nc2ccccc2)c2ccccc2)cc1OC
Show InChI InChI=1/C25H25NO4/c1-28-22-14-13-20(15-23(22)29-2)30-17-25(18-9-5-3-6-10-18)16-21(25)24(27)26-19-11-7-4-8-12-19/h3-15,21H,16-17H2,1-2H3,(H,26,27)/t21-,25+/s2
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Article
PubMed
7.20n/an/an/an/an/an/an/an/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
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50029044
PNG
(CHEMBL3343242)
Show SMILES COc1ccc(OC[C@]2(C[C@H]2C(=O)Nc2ccccc2)c2ccccc2)cc1OC
Show InChI InChI=1/C25H25NO4/c1-28-22-14-13-20(15-23(22)29-2)30-17-25(18-9-5-3-6-10-18)16-21(25)24(27)26-19-11-7-4-8-12-19/h3-15,21H,16-17H2,1-2H3,(H,26,27)/t21-,25+/s2
PDB

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PC cid
PC sid
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Article
PubMed
7.20n/an/an/an/an/an/an/an/a



Eisai Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-Orexin A from human OX1R 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
Orexin receptor type 2


(Homo sapiens (Human))
BDBM50029058
PNG
(CHEMBL3343253)
Show SMILES COc1ccc(OC[C@]2(C[C@H]2C(=O)Nc2ccncc2)c2ccccc2)cc1OC
Show InChI InChI=1/C24H24N2O4/c1-28-21-9-8-19(14-22(21)29-2)30-16-24(17-6-4-3-5-7-17)15-20(24)23(27)26-18-10-12-25-13-11-18/h3-14,20H,15-16H2,1-2H3,(H,25,26,27)/t20-,24+/s2
PDB

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Article
PubMed
85n/an/an/an/an/an/an/an/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
Orexin receptor type 1


(Homo sapiens (Human))
BDBM50029058
PNG
(CHEMBL3343253)
Show SMILES COc1ccc(OC[C@]2(C[C@H]2C(=O)Nc2ccncc2)c2ccccc2)cc1OC
Show InChI InChI=1/C24H24N2O4/c1-28-21-9-8-19(14-22(21)29-2)30-16-24(17-6-4-3-5-7-17)15-20(24)23(27)26-18-10-12-25-13-11-18/h3-14,20H,15-16H2,1-2H3,(H,25,26,27)/t20-,24+/s2
PDB

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Article
PubMed
1.43E+3n/an/an/an/an/an/an/an/a



Eisai Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-Orexin A from human OX1R 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