BindingDB logo
myBDB logout

BDBM50419681 CHEMBL1945040

SMILES: COc1ccccc1CNCc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1

InChI Key: InChIKey=NYWJZLOBZHVZMI-QFIPXVFZSA-N

Data: 4 IC50  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 5 hits for monomerid = 50419681   
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
Adrenergic beta-2 receptor (beta2)


(Homo sapiens (Human))
BDBM50419681
PNG
(CHEMBL1945040)
Show SMILES COc1ccccc1CNCc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1
Show InChI InChI=1S/C26H29N3O4S/c1-33-23-5-3-2-4-19(23)15-28-14-18-8-6-17(7-9-18)12-13-27-16-22(31)20-10-11-21(30)24-25(20)34-26(32)29-24/h2-11,22,27-28,30-31H,12-16H2,1H3,(H,29,32)/t22-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 126n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenoceptor


Bioorg Med Chem Lett 22: 689-95 (2011)

More data for this
Ligand-Target Pair
Adrenergic beta-2 receptor (beta2)


(Homo sapiens (Human))
BDBM50419681
PNG
(CHEMBL1945040)
Show SMILES COc1ccccc1CNCc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1
Show InChI InChI=1S/C26H29N3O4S/c1-33-23-5-3-2-4-19(23)15-28-14-18-8-6-17(7-9-18)12-13-27-16-22(31)20-10-11-21(30)24-25(20)34-26(32)29-24/h2-11,22,27-28,30-31H,12-16H2,1H3,(H,29,32)/t22-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 3.20n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Agonist activity at human beta2 adrenoceptor expressed in H292 cells assessed as increase in cAMP accumulation after 60 mins by spectrophotometry


Bioorg Med Chem Lett 22: 689-95 (2011)

More data for this
Ligand-Target Pair
Alpha adrenergic receptor (1a and 1d)


(HUMAN)
BDBM50419681
PNG
(CHEMBL1945040)
Show SMILES COc1ccccc1CNCc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1
Show InChI InChI=1S/C26H29N3O4S/c1-33-23-5-3-2-4-19(23)15-28-14-18-8-6-17(7-9-18)12-13-27-16-22(31)20-10-11-21(30)24-25(20)34-26(32)29-24/h2-11,22,27-28,30-31H,12-16H2,1H3,(H,29,32)/t22-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 100n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to Alpha-1D adrenoceptor expressed in HEK cells by calcium flux assay


Bioorg Med Chem Lett 22: 689-95 (2011)

More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (human))
BDBM50419681
PNG
(CHEMBL1945040)
Show SMILES COc1ccccc1CNCc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1
Show InChI InChI=1S/C26H29N3O4S/c1-33-23-5-3-2-4-19(23)15-28-14-18-8-6-17(7-9-18)12-13-27-16-22(31)20-10-11-21(30)24-25(20)34-26(32)29-24/h2-11,22,27-28,30-31H,12-16H2,1H3,(H,29,32)/t22-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.26E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of radiolabeled iodocyanopindolol from beta1 adrenoceptor


Bioorg Med Chem Lett 22: 689-95 (2011)

More data for this
Ligand-Target Pair
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens (Human))
BDBM50419681
PNG
(CHEMBL1945040)
Show SMILES COc1ccccc1CNCc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1
Show InChI InChI=1S/C26H29N3O4S/c1-33-23-5-3-2-4-19(23)15-28-14-18-8-6-17(7-9-18)12-13-27-16-22(31)20-10-11-21(30)24-25(20)34-26(32)29-24/h2-11,22,27-28,30-31H,12-16H2,1H3,(H,29,32)/t22-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.51E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to dopamine D2 receptor expressed in HEK cells by GTPgammaS binding assay


Bioorg Med Chem Lett 22: 689-95 (2011)

More data for this
Ligand-Target Pair