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BDBM50418958 CHEMBL1807820

SMILES: O[C@@H](CNCCCSCCOCCc1cccc2ccccc12)c1ccc(O)c2[nH]c(=O)sc12

InChI Key: InChIKey=FAXCNWHLDSZHPC-QHCPKHFHSA-N

Data: 2 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 3 hits for monomerid = 50418958   
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))
BDBM50418958
PNG
(CHEMBL1807820)
Show SMILES O[C@@H](CNCCCSCCOCCc1cccc2ccccc12)c1ccc(O)c2[nH]c(=O)sc12
Show InChI InChI=1S/C26H30N2O4S2/c29-22-10-9-21(25-24(22)28-26(31)34-25)23(30)17-27-12-4-15-33-16-14-32-13-11-19-7-3-6-18-5-1-2-8-20(18)19/h1-3,5-10,23,27,29-30H,4,11-17H2,(H,28,31)/t23-/m0/s1
PDB
MMDB

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PC cid
PC sid
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Similars

Article
PubMed
n/an/an/an/a 0.100n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Agonist activity at human adrenergic beta2 receptor expressed in H292 cells assessed as stimulation of cAMP accumulation after 60 mins


Bioorg Med Chem Lett 21: 4612-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.097
BindingDB Entry DOI: 10.7270/Q2QV3NS2
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50418958
PNG
(CHEMBL1807820)
Show SMILES O[C@@H](CNCCCSCCOCCc1cccc2ccccc12)c1ccc(O)c2[nH]c(=O)sc12
Show InChI InChI=1S/C26H30N2O4S2/c29-22-10-9-21(25-24(22)28-26(31)34-25)23(30)17-27-12-4-15-33-16-14-32-13-11-19-7-3-6-18-5-1-2-8-20(18)19/h1-3,5-10,23,27,29-30H,4,11-17H2,(H,28,31)/t23-/m0/s1
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PC sid
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Article
PubMed
n/an/a 200n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to dopamine 2 receptor


Bioorg Med Chem Lett 21: 4612-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.097
BindingDB Entry DOI: 10.7270/Q2QV3NS2
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (human))
BDBM50418958
PNG
(CHEMBL1807820)
Show SMILES O[C@@H](CNCCCSCCOCCc1cccc2ccccc12)c1ccc(O)c2[nH]c(=O)sc12
Show InChI InChI=1S/C26H30N2O4S2/c29-22-10-9-21(25-24(22)28-26(31)34-25)23(30)17-27-12-4-15-33-16-14-32-13-11-19-7-3-6-18-5-1-2-8-20(18)19/h1-3,5-10,23,27,29-30H,4,11-17H2,(H,28,31)/t23-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 7.90n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to adrenergic beta1 receptor


Bioorg Med Chem Lett 21: 4612-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.097
BindingDB Entry DOI: 10.7270/Q2QV3NS2
More data for this
Ligand-Target Pair