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BDBM50075883 4-(3-Hexyl-4-methyl-2-oxo-2,3-dihydro-imidazol-1-yl)-N-{4-[2-((R)-2-hydroxy-2-pyridin-3-yl-ethylamino)-ethyl]-phenyl}-benzenesulfonamide::4-(3-Hexyl-4-methyl-2-oxo-2,3-dihydro-imidazol-1-yl)-N-{4-[2-(2-hydroxy-2-pyridin-3-yl-ethylamino)-ethyl]-phenyl}-benzenesulfonamide::CHEMBL312546

SMILES: CCCCCCn1c(C)cn(-c2ccc(cc2)S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)c1=O

InChI Key: InChIKey=QCMDZLZPXIFUSR-PMERELPUSA-N

Data: 2 IC50  3 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 = 50075883   
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 receptor


(Homo sapiens (Human))
BDBM50075883
PNG
(4-(3-Hexyl-4-methyl-2-oxo-2,3-dihydro-imidazol-1-y...)
Show SMILES CCCCCCn1c(C)cn(-c2ccc(cc2)S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)c1=O
Show InChI InChI=1S/C31H39N5O4S/c1-3-4-5-6-20-35-24(2)23-36(31(35)38)28-13-15-29(16-14-28)41(39,40)34-27-11-9-25(10-12-27)17-19-33-22-30(37)26-8-7-18-32-21-26/h7-16,18,21,23,30,33-34,37H,3-6,17,19-20,22H2,1-2H3/t30-/m0/s1
PDB
MMDB

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Article
PubMed
n/an/a 7.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Beta-2 adrenergic receptor in CHO cells expressing the cloned human receptor using 1251-iodocyanopindolol


Bioorg Med Chem Lett 9: 749-54 (1999)


Article DOI: 10.1016/s0960-894x(99)00073-6
BindingDB Entry DOI: 10.7270/Q22Z14QB
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50075883
PNG
(4-(3-Hexyl-4-methyl-2-oxo-2,3-dihydro-imidazol-1-y...)
Show SMILES CCCCCCn1c(C)cn(-c2ccc(cc2)S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)c1=O
Show InChI InChI=1S/C31H39N5O4S/c1-3-4-5-6-20-35-24(2)23-36(31(35)38)28-13-15-29(16-14-28)41(39,40)34-27-11-9-25(10-12-27)17-19-33-22-30(37)26-8-7-18-32-21-26/h7-16,18,21,23,30,33-34,37H,3-6,17,19-20,22H2,1-2H3/t30-/m0/s1
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n/an/an/an/a 1.23E+7n/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
In vitro effective concentration against beta-3 adrenergic receptor.


Bioorg Med Chem Lett 13: 2481-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00491-8
BindingDB Entry DOI: 10.7270/Q2GT5MK6
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50075883
PNG
(4-(3-Hexyl-4-methyl-2-oxo-2,3-dihydro-imidazol-1-y...)
Show SMILES CCCCCCn1c(C)cn(-c2ccc(cc2)S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)c1=O
Show InChI InChI=1S/C31H39N5O4S/c1-3-4-5-6-20-35-24(2)23-36(31(35)38)28-13-15-29(16-14-28)41(39,40)34-27-11-9-25(10-12-27)17-19-33-22-30(37)26-8-7-18-32-21-26/h7-16,18,21,23,30,33-34,37H,3-6,17,19-20,22H2,1-2H3/t30-/m0/s1
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n/an/an/an/a 81n/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
In vitro effective concentration against beta-3 adrenergic receptor.


Bioorg Med Chem Lett 13: 2481-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00491-8
BindingDB Entry DOI: 10.7270/Q2GT5MK6
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50075883
PNG
(4-(3-Hexyl-4-methyl-2-oxo-2,3-dihydro-imidazol-1-y...)
Show SMILES CCCCCCn1c(C)cn(-c2ccc(cc2)S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)c1=O
Show InChI InChI=1S/C31H39N5O4S/c1-3-4-5-6-20-35-24(2)23-36(31(35)38)28-13-15-29(16-14-28)41(39,40)34-27-11-9-25(10-12-27)17-19-33-22-30(37)26-8-7-18-32-21-26/h7-16,18,21,23,30,33-34,37H,3-6,17,19-20,22H2,1-2H3/t30-/m0/s1
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n/an/an/an/a 81n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity towards Beta-3 adrenergic receptor


Bioorg Med Chem Lett 9: 749-54 (1999)


Article DOI: 10.1016/s0960-894x(99)00073-6
BindingDB Entry DOI: 10.7270/Q22Z14QB
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50075883
PNG
(4-(3-Hexyl-4-methyl-2-oxo-2,3-dihydro-imidazol-1-y...)
Show SMILES CCCCCCn1c(C)cn(-c2ccc(cc2)S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)c1=O
Show InChI InChI=1S/C31H39N5O4S/c1-3-4-5-6-20-35-24(2)23-36(31(35)38)28-13-15-29(16-14-28)41(39,40)34-27-11-9-25(10-12-27)17-19-33-22-30(37)26-8-7-18-32-21-26/h7-16,18,21,23,30,33-34,37H,3-6,17,19-20,22H2,1-2H3/t30-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Beta-1 adrenergic receptor in CHO cells expressing the cloned human receptor using 1251-iodocyanopindolol


Bioorg Med Chem Lett 9: 749-54 (1999)


Article DOI: 10.1016/s0960-894x(99)00073-6
BindingDB Entry DOI: 10.7270/Q22Z14QB
More data for this
Ligand-Target Pair