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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 545.5
BDBM50394614

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 4 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Bombesin receptor subtype-3


(Homo sapiens (Human))
BDBM50394614
PNG
(CHEMBL2164579)
Show SMILES CC(C)(C)c1ccc(cc1)S(=O)(=O)N1Cc2ccc(nc2Nc2cccc(-c3nc(=O)o[nH]3)c12)C(F)(F)F
Show InChI InChI=1S/C25H22F3N5O4S/c1-24(2,3)15-8-10-16(11-9-15)38(35,36)33-13-14-7-12-19(25(26,27)28)30-21(14)29-18-6-4-5-17(20(18)33)22-31-23(34)37-32-22/h4-12H,13H2,1-3H3,(H,29,30)(H,31,32,34)
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n/an/a 29n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]-dY-peptide from human BRS-3 expressed in NFAT-CHO cells after 2 hrs by by liquid scintillation counting


ACS Med Chem Lett 3: 252-256 (2012)


Article DOI: 10.1021/ml200304j
BindingDB Entry DOI: 10.7270/Q2PG1ST9
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))
BDBM50394614
PNG
(CHEMBL2164579)
Show SMILES CC(C)(C)c1ccc(cc1)S(=O)(=O)N1Cc2ccc(nc2Nc2cccc(-c3nc(=O)o[nH]3)c12)C(F)(F)F
Show InChI InChI=1S/C25H22F3N5O4S/c1-24(2,3)15-8-10-16(11-9-15)38(35,36)33-13-14-7-12-19(25(26,27)28)30-21(14)29-18-6-4-5-17(20(18)33)22-31-23(34)37-32-22/h4-12H,13H2,1-3H3,(H,29,30)(H,31,32,34)
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n/an/an/an/a 1.90E+3n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Activation of PXR


ACS Med Chem Lett 3: 252-256 (2012)


Article DOI: 10.1021/ml200304j
BindingDB Entry DOI: 10.7270/Q2PG1ST9
More data for this
Ligand-Target Pair
Bombesin receptor subtype-3


(Mus musculus)
BDBM50394614
PNG
(CHEMBL2164579)
Show SMILES CC(C)(C)c1ccc(cc1)S(=O)(=O)N1Cc2ccc(nc2Nc2cccc(-c3nc(=O)o[nH]3)c12)C(F)(F)F
Show InChI InChI=1S/C25H22F3N5O4S/c1-24(2,3)15-8-10-16(11-9-15)38(35,36)33-13-14-7-12-19(25(26,27)28)30-21(14)29-18-6-4-5-17(20(18)33)22-31-23(34)37-32-22/h4-12H,13H2,1-3H3,(H,29,30)(H,31,32,34)
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PubMed
n/an/an/an/a 76n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at mouse BRS-3 expressed in HEK293AEQ cells assessed as bioluminescence for 10 mins by aequorin bioluminescence assay


ACS Med Chem Lett 3: 252-256 (2012)


Article DOI: 10.1021/ml200304j
BindingDB Entry DOI: 10.7270/Q2PG1ST9
More data for this
Ligand-Target Pair
Bombesin receptor subtype-3


(Homo sapiens (Human))
BDBM50394614
PNG
(CHEMBL2164579)
Show SMILES CC(C)(C)c1ccc(cc1)S(=O)(=O)N1Cc2ccc(nc2Nc2cccc(-c3nc(=O)o[nH]3)c12)C(F)(F)F
Show InChI InChI=1S/C25H22F3N5O4S/c1-24(2,3)15-8-10-16(11-9-15)38(35,36)33-13-14-7-12-19(25(26,27)28)30-21(14)29-18-6-4-5-17(20(18)33)22-31-23(34)37-32-22/h4-12H,13H2,1-3H3,(H,29,30)(H,31,32,34)
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
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CHEMBL
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PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 77n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human BRS-3 expressed in HEK293AEQ cells assessed as bioluminescence for 10 mins by aequorin bioluminescence assay


ACS Med Chem Lett 3: 252-256 (2012)


Article DOI: 10.1021/ml200304j
BindingDB Entry DOI: 10.7270/Q2PG1ST9
More data for this
Ligand-Target Pair