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BDBM50268077 (S)-4-(2-hydroxy-3-(1-(4-methoxyphenyl)-2-methylpropan-2-ylamino)propoxy)-1H-benzo[d]imidazol-2(3H)-one::CHEMBL486278

SMILES: COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1

InChI Key: InChIKey=PBDMWGSHTOZGOM-HNNXBMFYSA-N

Data: 15 IC50  2 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 17 hits for monomerid = 50268077   
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))
BDBM50268077
PNG
((S)-4-(2-hydroxy-3-(1-(4-methoxyphenyl)-2-methylpr...)
Show SMILES COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1 |r|
Show InChI InChI=1S/C21H27N3O4/c1-21(2,11-14-7-9-16(27-3)10-8-14)22-12-15(25)13-28-18-6-4-5-17-19(18)24-20(26)23-17/h4-10,15,22,25H,11-13H2,1-3H3,(H2,23,24,26)/t15-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to beta2 adrenoceptor


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
BindingDB Entry DOI: 10.7270/Q2M61K5X
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50268077
PNG
((S)-4-(2-hydroxy-3-(1-(4-methoxyphenyl)-2-methylpr...)
Show SMILES COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1 |r|
Show InChI InChI=1S/C21H27N3O4/c1-21(2,11-14-7-9-16(27-3)10-8-14)22-12-15(25)13-28-18-6-4-5-17-19(18)24-20(26)23-17/h4-10,15,22,25H,11-13H2,1-3H3,(H2,23,24,26)/t15-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
BindingDB Entry DOI: 10.7270/Q2WM1FB4
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50268077
PNG
((S)-4-(2-hydroxy-3-(1-(4-methoxyphenyl)-2-methylpr...)
Show SMILES COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1 |r|
Show InChI InChI=1S/C21H27N3O4/c1-21(2,11-14-7-9-16(27-3)10-8-14)22-12-15(25)13-28-18-6-4-5-17-19(18)24-20(26)23-17/h4-10,15,22,25H,11-13H2,1-3H3,(H2,23,24,26)/t15-/m0/s1
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n/an/a 0.00130n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of beta2 adrenergic receptor


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
BindingDB Entry DOI: 10.7270/Q2WM1FB4
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50268077
PNG
((S)-4-(2-hydroxy-3-(1-(4-methoxyphenyl)-2-methylpr...)
Show SMILES COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1 |r|
Show InChI InChI=1S/C21H27N3O4/c1-21(2,11-14-7-9-16(27-3)10-8-14)22-12-15(25)13-28-18-6-4-5-17-19(18)24-20(26)23-17/h4-10,15,22,25H,11-13H2,1-3H3,(H2,23,24,26)/t15-/m0/s1
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n/an/an/an/a 3n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to beta-1 adrenoceptor


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
BindingDB Entry DOI: 10.7270/Q2M61K5X
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50268077
PNG
((S)-4-(2-hydroxy-3-(1-(4-methoxyphenyl)-2-methylpr...)
Show SMILES COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1 |r|
Show InChI InChI=1S/C21H27N3O4/c1-21(2,11-14-7-9-16(27-3)10-8-14)22-12-15(25)13-28-18-6-4-5-17-19(18)24-20(26)23-17/h4-10,15,22,25H,11-13H2,1-3H3,(H2,23,24,26)/t15-/m0/s1
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n/an/an/an/a 7n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to beta3 adrenoceptor


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
BindingDB Entry DOI: 10.7270/Q2M61K5X
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50268077
PNG
((S)-4-(2-hydroxy-3-(1-(4-methoxyphenyl)-2-methylpr...)
Show SMILES COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1 |r|
Show InChI InChI=1S/C21H27N3O4/c1-21(2,11-14-7-9-16(27-3)10-8-14)22-12-15(25)13-28-18-6-4-5-17-19(18)24-20(26)23-17/h4-10,15,22,25H,11-13H2,1-3H3,(H2,23,24,26)/t15-/m0/s1
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n/an/a 61n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to serotonin transporter


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
BindingDB Entry DOI: 10.7270/Q2M61K5X
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50268077
PNG
((S)-4-(2-hydroxy-3-(1-(4-methoxyphenyl)-2-methylpr...)
Show SMILES COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1 |r|
Show InChI InChI=1S/C21H27N3O4/c1-21(2,11-14-7-9-16(27-3)10-8-14)22-12-15(25)13-28-18-6-4-5-17-19(18)24-20(26)23-17/h4-10,15,22,25H,11-13H2,1-3H3,(H2,23,24,26)/t15-/m0/s1
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n/an/a 600n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to norepinephrine transporter


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
BindingDB Entry DOI: 10.7270/Q2M61K5X
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50268077
PNG
((S)-4-(2-hydroxy-3-(1-(4-methoxyphenyl)-2-methylpr...)
Show SMILES COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1 |r|
Show InChI InChI=1S/C21H27N3O4/c1-21(2,11-14-7-9-16(27-3)10-8-14)22-12-15(25)13-28-18-6-4-5-17-19(18)24-20(26)23-17/h4-10,15,22,25H,11-13H2,1-3H3,(H2,23,24,26)/t15-/m0/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to dopamine transporter


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
BindingDB Entry DOI: 10.7270/Q2M61K5X
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50268077
PNG
((S)-4-(2-hydroxy-3-(1-(4-methoxyphenyl)-2-methylpr...)
Show SMILES COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1 |r|
Show InChI InChI=1S/C21H27N3O4/c1-21(2,11-14-7-9-16(27-3)10-8-14)22-12-15(25)13-28-18-6-4-5-17-19(18)24-20(26)23-17/h4-10,15,22,25H,11-13H2,1-3H3,(H2,23,24,26)/t15-/m0/s1
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n/an/a 1.26E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to CYP2D6


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
BindingDB Entry DOI: 10.7270/Q2M61K5X
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50268077
PNG
((S)-4-(2-hydroxy-3-(1-(4-methoxyphenyl)-2-methylpr...)
Show SMILES COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1 |r|
Show InChI InChI=1S/C21H27N3O4/c1-21(2,11-14-7-9-16(27-3)10-8-14)22-12-15(25)13-28-18-6-4-5-17-19(18)24-20(26)23-17/h4-10,15,22,25H,11-13H2,1-3H3,(H2,23,24,26)/t15-/m0/s1
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n/an/a 1.18E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
BindingDB Entry DOI: 10.7270/Q2M61K5X
More data for this
Ligand-Target Pair
Calcium-sensing receptor (CaSR)


(Homo sapiens (Human))
BDBM50268077
PNG
((S)-4-(2-hydroxy-3-(1-(4-methoxyphenyl)-2-methylpr...)
Show SMILES COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1 |r|
Show InChI InChI=1S/C21H27N3O4/c1-21(2,11-14-7-9-16(27-3)10-8-14)22-12-15(25)13-28-18-6-4-5-17-19(18)24-20(26)23-17/h4-10,15,22,25H,11-13H2,1-3H3,(H2,23,24,26)/t15-/m0/s1
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n/an/a 3.18E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to human parathyroid calcium receptor 1 expressed in HEK293 4.0-7 cells by radioligand binding assay


J Med Chem 52: 3982-93 (2009)


Article DOI: 10.1021/jm900364m
BindingDB Entry DOI: 10.7270/Q2M61K5X
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50268077
PNG
((S)-4-(2-hydroxy-3-(1-(4-methoxyphenyl)-2-methylpr...)
Show SMILES COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1 |r|
Show InChI InChI=1S/C21H27N3O4/c1-21(2,11-14-7-9-16(27-3)10-8-14)22-12-15(25)13-28-18-6-4-5-17-19(18)24-20(26)23-17/h4-10,15,22,25H,11-13H2,1-3H3,(H2,23,24,26)/t15-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ERG


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
BindingDB Entry DOI: 10.7270/Q2WM1FB4
More data for this
Ligand-Target Pair
Calcium-sensing receptor (CaSR)


(Homo sapiens (Human))
BDBM50268077
PNG
((S)-4-(2-hydroxy-3-(1-(4-methoxyphenyl)-2-methylpr...)
Show SMILES COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1 |r|
Show InChI InChI=1S/C21H27N3O4/c1-21(2,11-14-7-9-16(27-3)10-8-14)22-12-15(25)13-28-18-6-4-5-17-19(18)24-20(26)23-17/h4-10,15,22,25H,11-13H2,1-3H3,(H2,23,24,26)/t15-/m0/s1
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n/an/a 32n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H](2-(2-hydroxyphenyl)-6-methyl-5-(2-methylpropyl)-3-(2-phenylethyl)-4(3H)-pyrimidinone) from human calcium receptor expressed in h...


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
BindingDB Entry DOI: 10.7270/Q2WM1FB4
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50268077
PNG
((S)-4-(2-hydroxy-3-(1-(4-methoxyphenyl)-2-methylpr...)
Show SMILES COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1 |r|
Show InChI InChI=1S/C21H27N3O4/c1-21(2,11-14-7-9-16(27-3)10-8-14)22-12-15(25)13-28-18-6-4-5-17-19(18)24-20(26)23-17/h4-10,15,22,25H,11-13H2,1-3H3,(H2,23,24,26)/t15-/m0/s1
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n/an/a 0.0610n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of SERT


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
BindingDB Entry DOI: 10.7270/Q2WM1FB4
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50268077
PNG
((S)-4-(2-hydroxy-3-(1-(4-methoxyphenyl)-2-methylpr...)
Show SMILES COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1 |r|
Show InChI InChI=1S/C21H27N3O4/c1-21(2,11-14-7-9-16(27-3)10-8-14)22-12-15(25)13-28-18-6-4-5-17-19(18)24-20(26)23-17/h4-10,15,22,25H,11-13H2,1-3H3,(H2,23,24,26)/t15-/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of NET


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
BindingDB Entry DOI: 10.7270/Q2WM1FB4
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50268077
PNG
((S)-4-(2-hydroxy-3-(1-(4-methoxyphenyl)-2-methylpr...)
Show SMILES COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1 |r|
Show InChI InChI=1S/C21H27N3O4/c1-21(2,11-14-7-9-16(27-3)10-8-14)22-12-15(25)13-28-18-6-4-5-17-19(18)24-20(26)23-17/h4-10,15,22,25H,11-13H2,1-3H3,(H2,23,24,26)/t15-/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of DAT


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
BindingDB Entry DOI: 10.7270/Q2WM1FB4
More data for this
Ligand-Target Pair
Calcium-sensing receptor (CaSR)


(Homo sapiens (Human))
BDBM50268077
PNG
((S)-4-(2-hydroxy-3-(1-(4-methoxyphenyl)-2-methylpr...)
Show SMILES COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1 |r|
Show InChI InChI=1S/C21H27N3O4/c1-21(2,11-14-7-9-16(27-3)10-8-14)22-12-15(25)13-28-18-6-4-5-17-19(18)24-20(26)23-17/h4-10,15,22,25H,11-13H2,1-3H3,(H2,23,24,26)/t15-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at human calcium receptor expressed in HEK293 4.0-7 cells assessed as inhibition of intracellular calcium release by FLIPR assay


J Med Chem 52: 6599-605 (2009)


Article DOI: 10.1021/jm900563e
BindingDB Entry DOI: 10.7270/Q2WM1FB4
More data for this
Ligand-Target Pair