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BDBM50108088 CHEMBL3601305

SMILES: CC(C)c1n[nH]c2cc(OCCNC[C@H](O)c3cccc(NS(C)(=O)=O)c3)ccc12

InChI Key: InChIKey=RBSXDYUYROTACT-FQEVSTJZSA-N

Data: 5 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 5 hits for monomerid = 50108088   
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
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50108088
PNG
(CHEMBL3601305)
Show SMILES CC(C)c1n[nH]c2cc(OCCNC[C@H](O)c3cccc(NS(C)(=O)=O)c3)ccc12
Show InChI InChI=1S/C21H28N4O4S/c1-14(2)21-18-8-7-17(12-19(18)23-24-21)29-10-9-22-13-20(26)15-5-4-6-16(11-15)25-30(3,27)28/h4-8,11-12,14,20,22,25-26H,9-10,13H2,1-3H3,(H,23,24)/t20-/m0/s1
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Article
PubMed
n/an/an/an/a>1.00E+4n/an/an/an/a



Asahi Kasei Pharma Corporation

Curated by ChEMBL


Assay Description
Agonist activity at human alpha1A-adrenergic receptor expressed in HEK293 cells assessed as calcium flux by fluorescence assay


J Med Chem 58: 6048-57 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00638
BindingDB Entry DOI: 10.7270/Q2NG4SDR
More data for this
Ligand-Target Pair
Adrenergic receptor beta


(Rattus norvegicus)
BDBM50108088
PNG
(CHEMBL3601305)
Show SMILES CC(C)c1n[nH]c2cc(OCCNC[C@H](O)c3cccc(NS(C)(=O)=O)c3)ccc12
Show InChI InChI=1S/C21H28N4O4S/c1-14(2)21-18-8-7-17(12-19(18)23-24-21)29-10-9-22-13-20(26)15-5-4-6-16(11-15)25-30(3,27)28/h4-8,11-12,14,20,22,25-26H,9-10,13H2,1-3H3,(H,23,24)/t20-/m0/s1
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PubMed
n/an/an/an/a 535n/an/an/an/a



Asahi Kasei Pharma Corporation

Curated by ChEMBL


Assay Description
Agonist activity at rat beta3-adrenergic receptor


J Med Chem 58: 6048-57 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00638
BindingDB Entry DOI: 10.7270/Q2NG4SDR
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50108088
PNG
(CHEMBL3601305)
Show SMILES CC(C)c1n[nH]c2cc(OCCNC[C@H](O)c3cccc(NS(C)(=O)=O)c3)ccc12
Show InChI InChI=1S/C21H28N4O4S/c1-14(2)21-18-8-7-17(12-19(18)23-24-21)29-10-9-22-13-20(26)15-5-4-6-16(11-15)25-30(3,27)28/h4-8,11-12,14,20,22,25-26H,9-10,13H2,1-3H3,(H,23,24)/t20-/m0/s1
PDB
MMDB

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Article
PubMed
n/an/an/an/a>1.00E+4n/an/an/an/a



Asahi Kasei Pharma Corporation

Curated by ChEMBL


Assay Description
Agonist activity at human beta2-adrenergic receptor expressed in CHO cells assessed as increase of cAMP level after 30 mins


J Med Chem 58: 6048-57 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00638
BindingDB Entry DOI: 10.7270/Q2NG4SDR
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50108088
PNG
(CHEMBL3601305)
Show SMILES CC(C)c1n[nH]c2cc(OCCNC[C@H](O)c3cccc(NS(C)(=O)=O)c3)ccc12
Show InChI InChI=1S/C21H28N4O4S/c1-14(2)21-18-8-7-17(12-19(18)23-24-21)29-10-9-22-13-20(26)15-5-4-6-16(11-15)25-30(3,27)28/h4-8,11-12,14,20,22,25-26H,9-10,13H2,1-3H3,(H,23,24)/t20-/m0/s1
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Article
PubMed
n/an/an/an/a>1.00E+4n/an/an/an/a



Asahi Kasei Pharma Corporation

Curated by ChEMBL


Assay Description
Agonist activity at human beta1-adrenergic receptor expressed in CHO cells assessed as increase of cAMP level after 30 mins


J Med Chem 58: 6048-57 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00638
BindingDB Entry DOI: 10.7270/Q2NG4SDR
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50108088
PNG
(CHEMBL3601305)
Show SMILES CC(C)c1n[nH]c2cc(OCCNC[C@H](O)c3cccc(NS(C)(=O)=O)c3)ccc12
Show InChI InChI=1S/C21H28N4O4S/c1-14(2)21-18-8-7-17(12-19(18)23-24-21)29-10-9-22-13-20(26)15-5-4-6-16(11-15)25-30(3,27)28/h4-8,11-12,14,20,22,25-26H,9-10,13H2,1-3H3,(H,23,24)/t20-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/an/an/a 13n/an/an/an/a



Asahi Kasei Pharma Corporation

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant beta3-adrenergic receptor expressed in CHO cells assessed as increase of cAMP level after 30 mins


J Med Chem 58: 6048-57 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00638
BindingDB Entry DOI: 10.7270/Q2NG4SDR
More data for this
Ligand-Target Pair