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BDBM50055258 CHEMBL3323661

SMILES: Cc1cccc(c1)[C@H]1CCC[C@H]1NC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12

InChI Key: InChIKey=OPOCRJLNNIBIIH-FGZPUGOTNA-N

Data: 3 KI  1 IC50

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 4 hits for monomerid = 50055258   
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))
BDBM50055258
PNG
(CHEMBL3323661)
Show SMILES Cc1cccc(c1)[C@H]1CCC[C@H]1NC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12 |r|
Show InChI InChI=1/C21H24N2O3S/c1-12-4-2-5-13(10-12)14-6-3-7-16(14)22-11-18(25)15-8-9-17(24)19-20(15)27-21(26)23-19/h2,4-5,8-10,14,16,18,22,24-25H,3,6-7,11H2,1H3,(H,23,26)/t14-,16-,18+/s2
PDB
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KEGG

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PC cid
PC sid
UniChem
Article
PubMed
15n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]iodo-(+/-)-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells after 3 hrs by radio-ligand binding assay


Bioorg Med Chem Lett 24: 4341-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.014
BindingDB Entry DOI: 10.7270/Q2Z89F2R
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50055258
PNG
(CHEMBL3323661)
Show SMILES Cc1cccc(c1)[C@H]1CCC[C@H]1NC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12 |r|
Show InChI InChI=1/C21H24N2O3S/c1-12-4-2-5-13(10-12)14-6-3-7-16(14)22-11-18(25)15-8-9-17(24)19-20(15)27-21(26)23-19/h2,4-5,8-10,14,16,18,22,24-25H,3,6-7,11H2,1H3,(H,23,26)/t14-,16-,18+/s2
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PC sid
UniChem
Article
PubMed
77n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]iodo-(+/-)-cyanopindolol from human adrenergic beta1 receptor expressed in CHO cells after 3 hrs by radio-ligand binding assay


Bioorg Med Chem Lett 24: 4341-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.014
BindingDB Entry DOI: 10.7270/Q2Z89F2R
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50055258
PNG
(CHEMBL3323661)
Show SMILES Cc1cccc(c1)[C@H]1CCC[C@H]1NC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12 |r|
Show InChI InChI=1/C21H24N2O3S/c1-12-4-2-5-13(10-12)14-6-3-7-16(14)22-11-18(25)15-8-9-17(24)19-20(15)27-21(26)23-19/h2,4-5,8-10,14,16,18,22,24-25H,3,6-7,11H2,1H3,(H,23,26)/t14-,16-,18+/s2
UniProtKB/SwissProt

antibodypedia
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PC cid
PC sid
UniChem
Article
PubMed
279n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]7-HO-PIPAT from human D3R expressed in HEK cells


Bioorg Med Chem Lett 24: 4341-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.014
BindingDB Entry DOI: 10.7270/Q2Z89F2R
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(GUINEA PIG)
BDBM50055258
PNG
(CHEMBL3323661)
Show SMILES Cc1cccc(c1)[C@H]1CCC[C@H]1NC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12 |r|
Show InChI InChI=1/C21H24N2O3S/c1-12-4-2-5-13(10-12)14-6-3-7-16(14)22-11-18(25)15-8-9-17(24)19-20(15)27-21(26)23-19/h2,4-5,8-10,14,16,18,22,24-25H,3,6-7,11H2,1H3,(H,23,26)/t14-,16-,18+/s2
PDB
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B.MOAD
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 22n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity at adrenergic beta2 receptor in electrically-stimulated Dunkin-Hartley guinea pig tracheal strip assessed as inhibition of contracti...


Bioorg Med Chem Lett 24: 4341-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.014
BindingDB Entry DOI: 10.7270/Q2Z89F2R
More data for this
Ligand-Target Pair