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BDBM50423825 CHEMBL1830493

SMILES: O[C@@H](CNCCNC(=O)CCCCCNC(=O)COc1ccc(\C=C\c2ccc3C=C4C=CC(c5cccs5)=[N+]4[B-](F)(F)n23)cc1)COc1ccccc1CC=C

InChI Key: InChIKey=IMRFACHFIDBCFZ-WPVGIGHWSA-N

Data: 7 Kd

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 7 hits for monomerid = 50423825   
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
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50423825
PNG
(CHEMBL1830493)
Show SMILES O[C@@H](CNCCNC(=O)CCCCCNC(=O)COc1ccc(\C=C\c2ccc3C=C4C=CC(c5cccs5)=[N+]4[B-](F)(F)n23)cc1)COc1ccccc1CC=C
Show InChI InChI=1S/C43H48BF2N5O5S/c1-2-9-33-10-5-6-11-40(33)56-30-37(52)29-47-25-26-49-42(53)13-4-3-7-24-48-43(54)31-55-38-21-15-32(16-22-38)14-17-34-18-19-35-28-36-20-23-39(41-12-8-27-57-41)51(36)44(45,46)50(34)35/h2,5-6,8,10-12,14-23,27-28,37,47,52H,1,3-4,7,9,13,24-26,29-31H2,(H,48,54)(H,49,53)/b17-14+/t37-/m0/s1
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Article
PubMed
n/an/an/a 2.90n/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Displacement of [3H]-CGP 12177 from human beta-2 adrenergic receptor expressed in CHOK1 cells


J Med Chem 54: 6874-87 (2011)


Article DOI: 10.1021/jm2008562
BindingDB Entry DOI: 10.7270/Q29S1SBQ
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50423825
PNG
(CHEMBL1830493)
Show SMILES O[C@@H](CNCCNC(=O)CCCCCNC(=O)COc1ccc(\C=C\c2ccc3C=C4C=CC(c5cccs5)=[N+]4[B-](F)(F)n23)cc1)COc1ccccc1CC=C
Show InChI InChI=1S/C43H48BF2N5O5S/c1-2-9-33-10-5-6-11-40(33)56-30-37(52)29-47-25-26-49-42(53)13-4-3-7-24-48-43(54)31-55-38-21-15-32(16-22-38)14-17-34-18-19-35-28-36-20-23-39(41-12-8-27-57-41)51(36)44(45,46)50(34)35/h2,5-6,8,10-12,14-23,27-28,37,47,52H,1,3-4,7,9,13,24-26,29-31H2,(H,48,54)(H,49,53)/b17-14+/t37-/m0/s1
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n/an/an/a 1.80n/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Antagonist activity at human beta-2 adrenergic receptor expressed in salbutamol-stimulated CHO-K1 cells assessed as CRE-SPAP level by fluorescence co...


J Med Chem 54: 6874-87 (2011)


Article DOI: 10.1021/jm2008562
BindingDB Entry DOI: 10.7270/Q29S1SBQ
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (human))
BDBM50423825
PNG
(CHEMBL1830493)
Show SMILES O[C@@H](CNCCNC(=O)CCCCCNC(=O)COc1ccc(\C=C\c2ccc3C=C4C=CC(c5cccs5)=[N+]4[B-](F)(F)n23)cc1)COc1ccccc1CC=C
Show InChI InChI=1S/C43H48BF2N5O5S/c1-2-9-33-10-5-6-11-40(33)56-30-37(52)29-47-25-26-49-42(53)13-4-3-7-24-48-43(54)31-55-38-21-15-32(16-22-38)14-17-34-18-19-35-28-36-20-23-39(41-12-8-27-57-41)51(36)44(45,46)50(34)35/h2,5-6,8,10-12,14-23,27-28,37,47,52H,1,3-4,7,9,13,24-26,29-31H2,(H,48,54)(H,49,53)/b17-14+/t37-/m0/s1
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n/an/an/a 47n/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Antagonist activity at human beta-1 adrenergic receptor site 1 expressed in cimeterol-stimulated CHO-K1 cells assessed as CRE-SPAP level by fluoresce...


J Med Chem 54: 6874-87 (2011)


Article DOI: 10.1021/jm2008562
BindingDB Entry DOI: 10.7270/Q29S1SBQ
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (human))
BDBM50423825
PNG
(CHEMBL1830493)
Show SMILES O[C@@H](CNCCNC(=O)CCCCCNC(=O)COc1ccc(\C=C\c2ccc3C=C4C=CC(c5cccs5)=[N+]4[B-](F)(F)n23)cc1)COc1ccccc1CC=C
Show InChI InChI=1S/C43H48BF2N5O5S/c1-2-9-33-10-5-6-11-40(33)56-30-37(52)29-47-25-26-49-42(53)13-4-3-7-24-48-43(54)31-55-38-21-15-32(16-22-38)14-17-34-18-19-35-28-36-20-23-39(41-12-8-27-57-41)51(36)44(45,46)50(34)35/h2,5-6,8,10-12,14-23,27-28,37,47,52H,1,3-4,7,9,13,24-26,29-31H2,(H,48,54)(H,49,53)/b17-14+/t37-/m0/s1
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n/an/an/a 74n/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Antagonist activity at human beta-1 adrenergic receptor site 1 expressed in CGP 12177-stimulated CHO-K1 cells assessed as CRE-SPAP level by fluoresce...


J Med Chem 54: 6874-87 (2011)


Article DOI: 10.1021/jm2008562
BindingDB Entry DOI: 10.7270/Q29S1SBQ
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (human))
BDBM50423825
PNG
(CHEMBL1830493)
Show SMILES O[C@@H](CNCCNC(=O)CCCCCNC(=O)COc1ccc(\C=C\c2ccc3C=C4C=CC(c5cccs5)=[N+]4[B-](F)(F)n23)cc1)COc1ccccc1CC=C
Show InChI InChI=1S/C43H48BF2N5O5S/c1-2-9-33-10-5-6-11-40(33)56-30-37(52)29-47-25-26-49-42(53)13-4-3-7-24-48-43(54)31-55-38-21-15-32(16-22-38)14-17-34-18-19-35-28-36-20-23-39(41-12-8-27-57-41)51(36)44(45,46)50(34)35/h2,5-6,8,10-12,14-23,27-28,37,47,52H,1,3-4,7,9,13,24-26,29-31H2,(H,48,54)(H,49,53)/b17-14+/t37-/m0/s1
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PubMed
n/an/an/a 91n/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Displacement of [3H]-CGP 12177 from human beta-1 adrenergic receptor expressed in CHOK1 cells


J Med Chem 54: 6874-87 (2011)


Article DOI: 10.1021/jm2008562
BindingDB Entry DOI: 10.7270/Q29S1SBQ
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (human))
BDBM50423825
PNG
(CHEMBL1830493)
Show SMILES O[C@@H](CNCCNC(=O)CCCCCNC(=O)COc1ccc(\C=C\c2ccc3C=C4C=CC(c5cccs5)=[N+]4[B-](F)(F)n23)cc1)COc1ccccc1CC=C
Show InChI InChI=1S/C43H48BF2N5O5S/c1-2-9-33-10-5-6-11-40(33)56-30-37(52)29-47-25-26-49-42(53)13-4-3-7-24-48-43(54)31-55-38-21-15-32(16-22-38)14-17-34-18-19-35-28-36-20-23-39(41-12-8-27-57-41)51(36)44(45,46)50(34)35/h2,5-6,8,10-12,14-23,27-28,37,47,52H,1,3-4,7,9,13,24-26,29-31H2,(H,48,54)(H,49,53)/b17-14+/t37-/m0/s1
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n/an/an/a 42n/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Antagonist activity at human beta-3 adrenergic receptor expressed in fenoterol-stimulated CHOK1 cells assessed as CRE-SPAP level by fluorescence corr...


J Med Chem 54: 6874-87 (2011)


Article DOI: 10.1021/jm2008562
BindingDB Entry DOI: 10.7270/Q29S1SBQ
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (human))
BDBM50423825
PNG
(CHEMBL1830493)
Show SMILES O[C@@H](CNCCNC(=O)CCCCCNC(=O)COc1ccc(\C=C\c2ccc3C=C4C=CC(c5cccs5)=[N+]4[B-](F)(F)n23)cc1)COc1ccccc1CC=C
Show InChI InChI=1S/C43H48BF2N5O5S/c1-2-9-33-10-5-6-11-40(33)56-30-37(52)29-47-25-26-49-42(53)13-4-3-7-24-48-43(54)31-55-38-21-15-32(16-22-38)14-17-34-18-19-35-28-36-20-23-39(41-12-8-27-57-41)51(36)44(45,46)50(34)35/h2,5-6,8,10-12,14-23,27-28,37,47,52H,1,3-4,7,9,13,24-26,29-31H2,(H,48,54)(H,49,53)/b17-14+/t37-/m0/s1
Reactome pathway
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PubMed
n/an/an/a 69n/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Displacement of [3H]-CGP 12177 from human beta-3 adrenergic receptor expressed in CHOK1 cells


J Med Chem 54: 6874-87 (2011)


Article DOI: 10.1021/jm2008562
BindingDB Entry DOI: 10.7270/Q29S1SBQ
More data for this
Ligand-Target Pair