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BDBM50509101 CHEMBL4460098

SMILES: COc1ccccc1S(=O)(=O)Nc1ccc(C)cc1Oc1ccc2c(N)nccc2c1

InChI Key: InChIKey=BWEJNHRMGZUMNU-UHFFFAOYSA-N

Data: 3 KI  1 EC50

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 = 50509101   
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
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50509101
PNG
(CHEMBL4460098)
Show SMILES COc1ccccc1S(=O)(=O)Nc1ccc(C)cc1Oc1ccc2c(N)nccc2c1
Show InChI InChI=1S/C23H21N3O4S/c1-15-7-10-19(26-31(27,28)22-6-4-3-5-20(22)29-2)21(13-15)30-17-8-9-18-16(14-17)11-12-25-23(18)24/h3-14,26H,1-2H3,(H2,24,25)
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PC sid
UniChem
Article
PubMed
2.47E+6n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]DADLE from delta opioid receptor in rat brain after 60 mins by liquid scintillation counting method


J Med Chem 62: 8631-8641 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01003
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50509101
PNG
(CHEMBL4460098)
Show SMILES COc1ccccc1S(=O)(=O)Nc1ccc(C)cc1Oc1ccc2c(N)nccc2c1
Show InChI InChI=1S/C23H21N3O4S/c1-15-7-10-19(26-31(27,28)22-6-4-3-5-20(22)29-2)21(13-15)30-17-8-9-18-16(14-17)11-12-25-23(18)24/h3-14,26H,1-2H3,(H2,24,25)
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UniChem
Article
PubMed
3.73E+6n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid receptor in rat brain after 60 mins by liquid scintillation counting method


J Med Chem 62: 8631-8641 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01003
More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat))
BDBM50509101
PNG
(CHEMBL4460098)
Show SMILES COc1ccccc1S(=O)(=O)Nc1ccc(C)cc1Oc1ccc2c(N)nccc2c1
Show InChI InChI=1S/C23H21N3O4S/c1-15-7-10-19(26-31(27,28)22-6-4-3-5-20(22)29-2)21(13-15)30-17-8-9-18-16(14-17)11-12-25-23(18)24/h3-14,26H,1-2H3,(H2,24,25)
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UniChem
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1.21E+7n/an/an/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]U-69,593 from kappa opioid receptor in rat brain after 60 mins by liquid scintillation counting method


J Med Chem 62: 8631-8641 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01003
More data for this
Ligand-Target Pair
Mas-related G-protein coupled receptor member X1


(Homo sapiens (Human))
BDBM50509101
PNG
(CHEMBL4460098)
Show SMILES COc1ccccc1S(=O)(=O)Nc1ccc(C)cc1Oc1ccc2c(N)nccc2c1
Show InChI InChI=1S/C23H21N3O4S/c1-15-7-10-19(26-31(27,28)22-6-4-3-5-20(22)29-2)21(13-15)30-17-8-9-18-16(14-17)11-12-25-23(18)24/h3-14,26H,1-2H3,(H2,24,25)
KEGG

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UniProtKB/TrEMBL

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n/an/an/an/a 50n/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at human MrgprX1 expressed in HEK293 cells incubated for 2 mins by Fluo4AM dye based FLIPR assay


J Med Chem 62: 8631-8641 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01003
More data for this
Ligand-Target Pair