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BDBM50119202 CHEMBL99599::Nonanoic acid [4-(4-{[2-hydroxy-2-(4-hydroxy-3-methanesulfonylamino-phenyl)-ethylamino]-methyl}-piperidine-1-sulfonyl)-phenyl]-amide

SMILES: CCCCCCCCC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(CNC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)CC1

InChI Key: InChIKey=LCRJAKNCIMQCLJ-LJAQVGFWSA-N

Data: 2 KI  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 = 50119202   
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))
BDBM50119202
PNG
(CHEMBL99599 | Nonanoic acid [4-(4-{[2-hydroxy-2-(4...)
Show SMILES CCCCCCCCC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(CNC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)CC1
Show InChI InChI=1S/C30H46N4O7S2/c1-3-4-5-6-7-8-9-30(37)32-25-11-13-26(14-12-25)43(40,41)34-18-16-23(17-19-34)21-31-22-29(36)24-10-15-28(35)27(20-24)33-42(2,38)39/h10-15,20,23,29,31,33,35-36H,3-9,16-19,21-22H2,1-2H3,(H,32,37)/t29-/m0/s1
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140n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity of compound against Beta-2 adrenergic receptor was determined


Bioorg Med Chem Lett 12: 2963-7 (2002)


BindingDB Entry DOI: 10.7270/Q2D21WZQ
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50119202
PNG
(CHEMBL99599 | Nonanoic acid [4-(4-{[2-hydroxy-2-(4...)
Show SMILES CCCCCCCCC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(CNC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)CC1
Show InChI InChI=1S/C30H46N4O7S2/c1-3-4-5-6-7-8-9-30(37)32-25-11-13-26(14-12-25)43(40,41)34-18-16-23(17-19-34)21-31-22-29(36)24-10-15-28(35)27(20-24)33-42(2,38)39/h10-15,20,23,29,31,33,35-36H,3-9,16-19,21-22H2,1-2H3,(H,32,37)/t29-/m0/s1
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6.60E+3n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity of compound against Beta-1 adrenergic receptor was determined


Bioorg Med Chem Lett 12: 2963-7 (2002)


BindingDB Entry DOI: 10.7270/Q2D21WZQ
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50119202
PNG
(CHEMBL99599 | Nonanoic acid [4-(4-{[2-hydroxy-2-(4...)
Show SMILES CCCCCCCCC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(CNC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)CC1
Show InChI InChI=1S/C30H46N4O7S2/c1-3-4-5-6-7-8-9-30(37)32-25-11-13-26(14-12-25)43(40,41)34-18-16-23(17-19-34)21-31-22-29(36)24-10-15-28(35)27(20-24)33-42(2,38)39/h10-15,20,23,29,31,33,35-36H,3-9,16-19,21-22H2,1-2H3,(H,32,37)/t29-/m0/s1
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n/an/an/an/a 6n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Beta-3 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta3-adrenoreceptor


Bioorg Med Chem Lett 12: 2963-7 (2002)


BindingDB Entry DOI: 10.7270/Q2D21WZQ
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50119202
PNG
(CHEMBL99599 | Nonanoic acid [4-(4-{[2-hydroxy-2-(4...)
Show SMILES CCCCCCCCC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(CNC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)CC1
Show InChI InChI=1S/C30H46N4O7S2/c1-3-4-5-6-7-8-9-30(37)32-25-11-13-26(14-12-25)43(40,41)34-18-16-23(17-19-34)21-31-22-29(36)24-10-15-28(35)27(20-24)33-42(2,38)39/h10-15,20,23,29,31,33,35-36H,3-9,16-19,21-22H2,1-2H3,(H,32,37)/t29-/m0/s1
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n/an/an/an/a 730n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Beta-1 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta1-adrenoreceptor


Bioorg Med Chem Lett 12: 2963-7 (2002)


BindingDB Entry DOI: 10.7270/Q2D21WZQ
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50119202
PNG
(CHEMBL99599 | Nonanoic acid [4-(4-{[2-hydroxy-2-(4...)
Show SMILES CCCCCCCCC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCC(CNC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)CC1
Show InChI InChI=1S/C30H46N4O7S2/c1-3-4-5-6-7-8-9-30(37)32-25-11-13-26(14-12-25)43(40,41)34-18-16-23(17-19-34)21-31-22-29(36)24-10-15-28(35)27(20-24)33-42(2,38)39/h10-15,20,23,29,31,33,35-36H,3-9,16-19,21-22H2,1-2H3,(H,32,37)/t29-/m0/s1
PDB
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PC cid
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n/an/an/an/a 30n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Beta-2 adrenergic receptor agonist activity as increased cAMP levels in CHO cells expressing human Beta2-adrenoreceptor


Bioorg Med Chem Lett 12: 2963-7 (2002)


BindingDB Entry DOI: 10.7270/Q2D21WZQ
More data for this
Ligand-Target Pair