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BDBM50075889 4-(3-Hexyl-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-2-oxo-2,3-dihydro-imidazol-1-yl)-N-{4-[2-(2-hydroxy-2-pyridin-3-yl-ethylamino)-ethyl]-phenyl}-benzenesulfonamide::CHEMBL22386::L-764646

SMILES: CCCCCCn1ccn(-c2ccc(cc2)S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)c1=O

InChI Key: InChIKey=IRCYGJPCVBVIGB-LJAQVGFWSA-N

Data: 4 IC50  7 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 11 hits for monomerid = 50075889   
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


(Homo sapiens (Human))		BDBM50075889
PNG
(4-(3-Hexyl-2-oxo-2,3-dihydro-imidazol-1-yl)-N-{4-[...)
Show SMILES CCCCCCn1ccn(-c2ccc(cc2)S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)c1=O
Show InChI InChI=1S/C30H37N5O4S/c1-2-3-4-5-19-34-20-21-35(30(34)37)27-12-14-28(15-13-27)40(38,39)33-26-10-8-24(9-11-26)16-18-32-23-29(36)25-7-6-17-31-22-25/h6-15,17,20-22,29,32-33,36H,2-5,16,18-19,23H2,1H3/t29-/m0/s1
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n/an/a 1.20E+4n/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)


BindingDB Entry DOI: 10.7270/Q22Z14QB
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50075889
PNG
(4-(3-Hexyl-2-oxo-2,3-dihydro-imidazol-1-yl)-N-{4-[...)
Show SMILES CCCCCCn1ccn(-c2ccc(cc2)S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)c1=O
Show InChI InChI=1S/C30H37N5O4S/c1-2-3-4-5-19-34-20-21-35(30(34)37)27-12-14-28(15-13-27)40(38,39)33-26-10-8-24(9-11-26)16-18-32-23-29(36)25-7-6-17-31-22-25/h6-15,17,20-22,29,32-33,36H,2-5,16,18-19,23H2,1H3/t29-/m0/s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human Beta-2 adrenergic receptor expressed in CHO cells, using [125I]-iodocyanopindolol

Bioorg Med Chem Lett 9: 755-8 (1999)


BindingDB Entry DOI: 10.7270/Q2Z60N7C
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50075889
PNG
(4-(3-Hexyl-2-oxo-2,3-dihydro-imidazol-1-yl)-N-{4-[...)
Show SMILES CCCCCCn1ccn(-c2ccc(cc2)S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)c1=O
Show InChI InChI=1S/C30H37N5O4S/c1-2-3-4-5-19-34-20-21-35(30(34)37)27-12-14-28(15-13-27)40(38,39)33-26-10-8-24(9-11-26)16-18-32-23-29(36)25-7-6-17-31-22-25/h6-15,17,20-22,29,32-33,36H,2-5,16,18-19,23H2,1H3/t29-/m0/s1
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n/an/an/an/a 14n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonistic activity against the cloned human Beta-3 adrenergic receptor was measured by its by its ability to stimulate adenylyl cyclase

Bioorg Med Chem Lett 9: 1251-4 (1999)


BindingDB Entry DOI: 10.7270/Q2RB73RN
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50075889
PNG
(4-(3-Hexyl-2-oxo-2,3-dihydro-imidazol-1-yl)-N-{4-[...)
Show SMILES CCCCCCn1ccn(-c2ccc(cc2)S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)c1=O
Show InChI InChI=1S/C30H37N5O4S/c1-2-3-4-5-19-34-20-21-35(30(34)37)27-12-14-28(15-13-27)40(38,39)33-26-10-8-24(9-11-26)16-18-32-23-29(36)25-7-6-17-31-22-25/h6-15,17,20-22,29,32-33,36H,2-5,16,18-19,23H2,1H3/t29-/m0/s1
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n/an/a 1.80E+4n/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)


BindingDB Entry DOI: 10.7270/Q22Z14QB
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50075889
PNG
(4-(3-Hexyl-2-oxo-2,3-dihydro-imidazol-1-yl)-N-{4-[...)
Show SMILES CCCCCCn1ccn(-c2ccc(cc2)S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)c1=O
Show InChI InChI=1S/C30H37N5O4S/c1-2-3-4-5-19-34-20-21-35(30(34)37)27-12-14-28(15-13-27)40(38,39)33-26-10-8-24(9-11-26)16-18-32-23-29(36)25-7-6-17-31-22-25/h6-15,17,20-22,29,32-33,36H,2-5,16,18-19,23H2,1H3/t29-/m0/s1
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n/an/an/an/a 14n/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)


BindingDB Entry DOI: 10.7270/Q22Z14QB
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50075889
PNG
(4-(3-Hexyl-2-oxo-2,3-dihydro-imidazol-1-yl)-N-{4-[...)
Show SMILES CCCCCCn1ccn(-c2ccc(cc2)S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)c1=O
Show InChI InChI=1S/C30H37N5O4S/c1-2-3-4-5-19-34-20-21-35(30(34)37)27-12-14-28(15-13-27)40(38,39)33-26-10-8-24(9-11-26)16-18-32-23-29(36)25-7-6-17-31-22-25/h6-15,17,20-22,29,32-33,36H,2-5,16,18-19,23H2,1H3/t29-/m0/s1
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n/an/an/an/a 7.08E+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)


BindingDB Entry DOI: 10.7270/Q2GT5MK6
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50075889
PNG
(4-(3-Hexyl-2-oxo-2,3-dihydro-imidazol-1-yl)-N-{4-[...)
Show SMILES CCCCCCn1ccn(-c2ccc(cc2)S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)c1=O
Show InChI InChI=1S/C30H37N5O4S/c1-2-3-4-5-19-34-20-21-35(30(34)37)27-12-14-28(15-13-27)40(38,39)33-26-10-8-24(9-11-26)16-18-32-23-29(36)25-7-6-17-31-22-25/h6-15,17,20-22,29,32-33,36H,2-5,16,18-19,23H2,1H3/t29-/m0/s1
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n/an/an/an/a 14n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity of the compound towards Beta-3 adrenergic receptor

Bioorg Med Chem Lett 9: 755-8 (1999)


BindingDB Entry DOI: 10.7270/Q2Z60N7C
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50075889
PNG
(4-(3-Hexyl-2-oxo-2,3-dihydro-imidazol-1-yl)-N-{4-[...)
Show SMILES CCCCCCn1ccn(-c2ccc(cc2)S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)c1=O
Show InChI InChI=1S/C30H37N5O4S/c1-2-3-4-5-19-34-20-21-35(30(34)37)27-12-14-28(15-13-27)40(38,39)33-26-10-8-24(9-11-26)16-18-32-23-29(36)25-7-6-17-31-22-25/h6-15,17,20-22,29,32-33,36H,2-5,16,18-19,23H2,1H3/t29-/m0/s1
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n/an/an/an/a 14n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro agonistic activity against cloned human beta-3 adrenergic receptor using [125I]-iodocyanopindolol as radioligand to stimulate increase in cA...

Bioorg Med Chem Lett 9: 1869-74 (1999)


BindingDB Entry DOI: 10.7270/Q2FN15D1
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50075889
PNG
(4-(3-Hexyl-2-oxo-2,3-dihydro-imidazol-1-yl)-N-{4-[...)
Show SMILES CCCCCCn1ccn(-c2ccc(cc2)S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)c1=O
Show InChI InChI=1S/C30H37N5O4S/c1-2-3-4-5-19-34-20-21-35(30(34)37)27-12-14-28(15-13-27)40(38,39)33-26-10-8-24(9-11-26)16-18-32-23-29(36)25-7-6-17-31-22-25/h6-15,17,20-22,29,32-33,36H,2-5,16,18-19,23H2,1H3/t29-/m0/s1
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n/an/an/an/a 14n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested in vitro for its ability to stimulate increase in cAMP in CHO cellsexpressing the cloned human beta-3 adrenergic receptor

Bioorg Med Chem Lett 10: 2111-4 (2000)


BindingDB Entry DOI: 10.7270/Q2X929JR
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50075889
PNG
(4-(3-Hexyl-2-oxo-2,3-dihydro-imidazol-1-yl)-N-{4-[...)
Show SMILES CCCCCCn1ccn(-c2ccc(cc2)S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)c1=O
Show InChI InChI=1S/C30H37N5O4S/c1-2-3-4-5-19-34-20-21-35(30(34)37)27-12-14-28(15-13-27)40(38,39)33-26-10-8-24(9-11-26)16-18-32-23-29(36)25-7-6-17-31-22-25/h6-15,17,20-22,29,32-33,36H,2-5,16,18-19,23H2,1H3/t29-/m0/s1
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n/an/an/an/a 14n/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)


BindingDB Entry DOI: 10.7270/Q2GT5MK6
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50075889
PNG
(4-(3-Hexyl-2-oxo-2,3-dihydro-imidazol-1-yl)-N-{4-[...)
Show SMILES CCCCCCn1ccn(-c2ccc(cc2)S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)c1=O
Show InChI InChI=1S/C30H37N5O4S/c1-2-3-4-5-19-34-20-21-35(30(34)37)27-12-14-28(15-13-27)40(38,39)33-26-10-8-24(9-11-26)16-18-32-23-29(36)25-7-6-17-31-22-25/h6-15,17,20-22,29,32-33,36H,2-5,16,18-19,23H2,1H3/t29-/m0/s1
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n/an/a 1.80E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human Beta-1 adrenergic receptor expressed in CHO cells, using 1251-iodocyanopindolol

Bioorg Med Chem Lett 9: 755-8 (1999)


BindingDB Entry DOI: 10.7270/Q2Z60N7C
More data for this
Ligand-Target Pair