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BDBM50055254 CHEMBL3323666

SMILES: CCCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1

InChI Key: InChIKey=SPZVYNXXPJLBRR-AGDOHHJYNA-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 = 50055254   
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))
BDBM50055254
PNG
(CHEMBL3323666)
Show SMILES CCCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1 |r|
Show InChI InChI=1/C20H24N2O3S/c1-2-4-13-5-3-6-14(11-13)9-10-21-12-17(24)15-7-8-16(23)18-19(15)26-20(25)22-18/h3,5-8,11,17,21,23-24H,2,4,9-10,12H2,1H3,(H,22,25)/t17-/s2
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
3.20n/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))
BDBM50055254
PNG
(CHEMBL3323666)
Show SMILES CCCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1 |r|
Show InChI InChI=1/C20H24N2O3S/c1-2-4-13-5-3-6-14(11-13)9-10-21-12-17(24)15-7-8-16(23)18-19(15)26-20(25)22-18/h3,5-8,11,17,21,23-24H,2,4,9-10,12H2,1H3,(H,22,25)/t17-/s2
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PC sid
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Article
PubMed
5.5n/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))
BDBM50055254
PNG
(CHEMBL3323666)
Show SMILES CCCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1 |r|
Show InChI InChI=1/C20H24N2O3S/c1-2-4-13-5-3-6-14(11-13)9-10-21-12-17(24)15-7-8-16(23)18-19(15)26-20(25)22-18/h3,5-8,11,17,21,23-24H,2,4,9-10,12H2,1H3,(H,22,25)/t17-/s2
UniProtKB/SwissProt

antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
152n/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)
BDBM50055254
PNG
(CHEMBL3323666)
Show SMILES CCCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1 |r|
Show InChI InChI=1/C20H24N2O3S/c1-2-4-13-5-3-6-14(11-13)9-10-21-12-17(24)15-7-8-16(23)18-19(15)26-20(25)22-18/h3,5-8,11,17,21,23-24H,2,4,9-10,12H2,1H3,(H,22,25)/t17-/s2
PDB
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UniProtKB/SwissProt

B.MOAD
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 12n/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