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SMILES: Nc1nc(CC(=O)Nc2ccc(C[C@@H]3CC[C@@H](N3)[C@H](O)c3ccccc3)cc2)cs1

InChI Key: InChIKey=BDYLGPUIUMBDQP-CZTZKLFOSA-N

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 = 50338821   
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))		BDBM50338821
PNG
(2-(2-aminothiazol-4-yl)-N-(4-(((2S,5R)-5-((R)-hydr...)
Show SMILES Nc1nc(CC(=O)Nc2ccc(C[C@@H]3CC[C@@H](N3)[C@H](O)c3ccccc3)cc2)cs1 |r|
Show InChI InChI=1S/C23H26N4O2S/c24-23-27-19(14-30-23)13-21(28)26-17-8-6-15(7-9-17)12-18-10-11-20(25-18)22(29)16-4-2-1-3-5-16/h1-9,14,18,20,22,25,29H,10-13H2,(H2,24,27)(H,26,28)/t18-,20+,22+/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human beta2 adrenergic receptor

Bioorg Med Chem Lett 21: 1865-70 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.087
BindingDB Entry DOI: 10.7270/Q27081R3
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50338821
PNG
(2-(2-aminothiazol-4-yl)-N-(4-(((2S,5R)-5-((R)-hydr...)
Show SMILES Nc1nc(CC(=O)Nc2ccc(C[C@@H]3CC[C@@H](N3)[C@H](O)c3ccccc3)cc2)cs1 |r|
Show InChI InChI=1S/C23H26N4O2S/c24-23-27-19(14-30-23)13-21(28)26-17-8-6-15(7-9-17)12-18-10-11-20(25-18)22(29)16-4-2-1-3-5-16/h1-9,14,18,20,22,25,29H,10-13H2,(H2,24,27)(H,26,28)/t18-,20+,22+/m0/s1
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n/an/an/an/a 0.980n/an/an/an/a



Merck and Co.

Curated by ChEMBL


Assay Description
Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as reduction in cAMP level after 30 mins by LANCE TR-FRET assay

Bioorg Med Chem Lett 26: 55-9 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.030
BindingDB Entry DOI: 10.7270/Q29C71DN
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50338821
PNG
(2-(2-aminothiazol-4-yl)-N-(4-(((2S,5R)-5-((R)-hydr...)
Show SMILES Nc1nc(CC(=O)Nc2ccc(C[C@@H]3CC[C@@H](N3)[C@H](O)c3ccccc3)cc2)cs1 |r|
Show InChI InChI=1S/C23H26N4O2S/c24-23-27-19(14-30-23)13-21(28)26-17-8-6-15(7-9-17)12-18-10-11-20(25-18)22(29)16-4-2-1-3-5-16/h1-9,14,18,20,22,25,29H,10-13H2,(H2,24,27)(H,26,28)/t18-,20+,22+/m0/s1
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n/an/an/an/a 0.900n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as accumulation of cAMP after 30 mins by TR-FRET assay

J Med Chem 59: 609-23 (2016)


BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50338821
PNG
(2-(2-aminothiazol-4-yl)-N-(4-(((2S,5R)-5-((R)-hydr...)
Show SMILES Nc1nc(CC(=O)Nc2ccc(C[C@@H]3CC[C@@H](N3)[C@H](O)c3ccccc3)cc2)cs1 |r|
Show InChI InChI=1S/C23H26N4O2S/c24-23-27-19(14-30-23)13-21(28)26-17-8-6-15(7-9-17)12-18-10-11-20(25-18)22(29)16-4-2-1-3-5-16/h1-9,14,18,20,22,25,29H,10-13H2,(H2,24,27)(H,26,28)/t18-,20+,22+/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125]I-cyanopindolol from recombinant human beta1 adrenergic receptor after 1 hr by scintillation counting method

J Med Chem 59: 609-23 (2016)


BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))		BDBM50338821
PNG
(2-(2-aminothiazol-4-yl)-N-(4-(((2S,5R)-5-((R)-hydr...)
Show SMILES Nc1nc(CC(=O)Nc2ccc(C[C@@H]3CC[C@@H](N3)[C@H](O)c3ccccc3)cc2)cs1 |r|
Show InChI InChI=1S/C23H26N4O2S/c24-23-27-19(14-30-23)13-21(28)26-17-8-6-15(7-9-17)12-18-10-11-20(25-18)22(29)16-4-2-1-3-5-16/h1-9,14,18,20,22,25,29H,10-13H2,(H2,24,27)(H,26,28)/t18-,20+,22+/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125]I-cyanopindolol from human recombinant beta2 adrenergic receptor after 1 hr by scintillation counting method

J Med Chem 59: 609-23 (2016)


BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50338821
PNG
(2-(2-aminothiazol-4-yl)-N-(4-(((2S,5R)-5-((R)-hydr...)
Show SMILES Nc1nc(CC(=O)Nc2ccc(C[C@@H]3CC[C@@H](N3)[C@H](O)c3ccccc3)cc2)cs1 |r|
Show InChI InChI=1S/C23H26N4O2S/c24-23-27-19(14-30-23)13-21(28)26-17-8-6-15(7-9-17)12-18-10-11-20(25-18)22(29)16-4-2-1-3-5-16/h1-9,14,18,20,22,25,29H,10-13H2,(H2,24,27)(H,26,28)/t18-,20+,22+/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes assessed as diclofenac alpha'-hydroxylation

J Med Chem 59: 609-23 (2016)


BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50338821
PNG
(2-(2-aminothiazol-4-yl)-N-(4-(((2S,5R)-5-((R)-hydr...)
Show SMILES Nc1nc(CC(=O)Nc2ccc(C[C@@H]3CC[C@@H](N3)[C@H](O)c3ccccc3)cc2)cs1 |r|
Show InChI InChI=1S/C23H26N4O2S/c24-23-27-19(14-30-23)13-21(28)26-17-8-6-15(7-9-17)12-18-10-11-20(25-18)22(29)16-4-2-1-3-5-16/h1-9,14,18,20,22,25,29H,10-13H2,(H2,24,27)(H,26,28)/t18-,20+,22+/m0/s1
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n/an/a 2.20E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes assessed as dextraomethorphan O-demethylation

J Med Chem 59: 609-23 (2016)


BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50338821
PNG
(2-(2-aminothiazol-4-yl)-N-(4-(((2S,5R)-5-((R)-hydr...)
Show SMILES Nc1nc(CC(=O)Nc2ccc(C[C@@H]3CC[C@@H](N3)[C@H](O)c3ccccc3)cc2)cs1 |r|
Show InChI InChI=1S/C23H26N4O2S/c24-23-27-19(14-30-23)13-21(28)26-17-8-6-15(7-9-17)12-18-10-11-20(25-18)22(29)16-4-2-1-3-5-16/h1-9,14,18,20,22,25,29H,10-13H2,(H2,24,27)(H,26,28)/t18-,20+,22+/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as testosterone 6beta-hydroxylation

J Med Chem 59: 609-23 (2016)


BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GSC2


(Saccharomyces cerevisiae)		BDBM50338821
PNG
(2-(2-aminothiazol-4-yl)-N-(4-(((2S,5R)-5-((R)-hydr...)
Show SMILES Nc1nc(CC(=O)Nc2ccc(C[C@@H]3CC[C@@H](N3)[C@H](O)c3ccccc3)cc2)cs1 |r|
Show InChI InChI=1S/C23H26N4O2S/c24-23-27-19(14-30-23)13-21(28)26-17-8-6-15(7-9-17)12-18-10-11-20(25-18)22(29)16-4-2-1-3-5-16/h1-9,14,18,20,22,25,29H,10-13H2,(H2,24,27)(H,26,28)/t18-,20+,22+/m0/s1
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n/an/a 1.90E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG channel

J Med Chem 59: 609-23 (2016)


BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C


(Homo sapiens (Human))		BDBM50338821
PNG
(2-(2-aminothiazol-4-yl)-N-(4-(((2S,5R)-5-((R)-hydr...)
Show SMILES Nc1nc(CC(=O)Nc2ccc(C[C@@H]3CC[C@@H](N3)[C@H](O)c3ccccc3)cc2)cs1 |r|
Show InChI InChI=1S/C23H26N4O2S/c24-23-27-19(14-30-23)13-21(28)26-17-8-6-15(7-9-17)12-18-10-11-20(25-18)22(29)16-4-2-1-3-5-16/h1-9,14,18,20,22,25,29H,10-13H2,(H2,24,27)(H,26,28)/t18-,20+,22+/m0/s1
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n/an/a 8.20E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-diltiazem from human Cav1.2 channel

J Med Chem 59: 609-23 (2016)


BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))		BDBM50338821
PNG
(2-(2-aminothiazol-4-yl)-N-(4-(((2S,5R)-5-((R)-hydr...)
Show SMILES Nc1nc(CC(=O)Nc2ccc(C[C@@H]3CC[C@@H](N3)[C@H](O)c3ccccc3)cc2)cs1 |r|
Show InChI InChI=1S/C23H26N4O2S/c24-23-27-19(14-30-23)13-21(28)26-17-8-6-15(7-9-17)12-18-10-11-20(25-18)22(29)16-4-2-1-3-5-16/h1-9,14,18,20,22,25,29H,10-13H2,(H2,24,27)(H,26,28)/t18-,20+,22+/m0/s1
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n/an/a 3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.2 channel expressed in Xenopus oocytes by two-intracellular microelectrode voltage clamp method

J Med Chem 59: 609-23 (2016)


BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))		BDBM50338821
PNG
(2-(2-aminothiazol-4-yl)-N-(4-(((2S,5R)-5-((R)-hydr...)
Show SMILES Nc1nc(CC(=O)Nc2ccc(C[C@@H]3CC[C@@H](N3)[C@H](O)c3ccccc3)cc2)cs1 |r|
Show InChI InChI=1S/C23H26N4O2S/c24-23-27-19(14-30-23)13-21(28)26-17-8-6-15(7-9-17)12-18-10-11-20(25-18)22(29)16-4-2-1-3-5-16/h1-9,14,18,20,22,25,29H,10-13H2,(H2,24,27)(H,26,28)/t18-,20+,22+/m0/s1
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n/an/an/an/a 0.980n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human beta3 adrenergic receptor

Bioorg Med Chem Lett 21: 1865-70 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.087
BindingDB Entry DOI: 10.7270/Q27081R3
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))		BDBM50338821
PNG
(2-(2-aminothiazol-4-yl)-N-(4-(((2S,5R)-5-((R)-hydr...)
Show SMILES Nc1nc(CC(=O)Nc2ccc(C[C@@H]3CC[C@@H](N3)[C@H](O)c3ccccc3)cc2)cs1 |r|
Show InChI InChI=1S/C23H26N4O2S/c24-23-27-19(14-30-23)13-21(28)26-17-8-6-15(7-9-17)12-18-10-11-20(25-18)22(29)16-4-2-1-3-5-16/h1-9,14,18,20,22,25,29H,10-13H2,(H2,24,27)(H,26,28)/t18-,20+,22+/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human beta1 adrenergic receptor

Bioorg Med Chem Lett 21: 1865-70 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.087
BindingDB Entry DOI: 10.7270/Q27081R3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50338821
PNG
(2-(2-aminothiazol-4-yl)-N-(4-(((2S,5R)-5-((R)-hydr...)
Show SMILES Nc1nc(CC(=O)Nc2ccc(C[C@@H]3CC[C@@H](N3)[C@H](O)c3ccccc3)cc2)cs1 |r|
Show InChI InChI=1S/C23H26N4O2S/c24-23-27-19(14-30-23)13-21(28)26-17-8-6-15(7-9-17)12-18-10-11-20(25-18)22(29)16-4-2-1-3-5-16/h1-9,14,18,20,22,25,29H,10-13H2,(H2,24,27)(H,26,28)/t18-,20+,22+/m0/s1
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n/an/a 1.12E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human ERG

Bioorg Med Chem Lett 21: 1865-70 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.087
BindingDB Entry DOI: 10.7270/Q27081R3
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50338821
PNG
(2-(2-aminothiazol-4-yl)-N-(4-(((2S,5R)-5-((R)-hydr...)
Show SMILES Nc1nc(CC(=O)Nc2ccc(C[C@@H]3CC[C@@H](N3)[C@H](O)c3ccccc3)cc2)cs1 |r|
Show InChI InChI=1S/C23H26N4O2S/c24-23-27-19(14-30-23)13-21(28)26-17-8-6-15(7-9-17)12-18-10-11-20(25-18)22(29)16-4-2-1-3-5-16/h1-9,14,18,20,22,25,29H,10-13H2,(H2,24,27)(H,26,28)/t18-,20+,22+/m0/s1
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n/an/a 2.20E+3n/an/an/an/an/an/a



Merck and Co.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes assessed as dextromethorphan O-demethylation

J Med Chem 57: 1437-53 (2014)


Article DOI: 10.1021/jm4017224
BindingDB Entry DOI: 10.7270/Q25M6767
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50338821
PNG
(2-(2-aminothiazol-4-yl)-N-(4-(((2S,5R)-5-((R)-hydr...)
Show SMILES Nc1nc(CC(=O)Nc2ccc(C[C@@H]3CC[C@@H](N3)[C@H](O)c3ccccc3)cc2)cs1 |r|
Show InChI InChI=1S/C23H26N4O2S/c24-23-27-19(14-30-23)13-21(28)26-17-8-6-15(7-9-17)12-18-10-11-20(25-18)22(29)16-4-2-1-3-5-16/h1-9,14,18,20,22,25,29H,10-13H2,(H2,24,27)(H,26,28)/t18-,20+,22+/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Merck and Co.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes assessed as diclofenac alpha'-hydroxylation

J Med Chem 57: 1437-53 (2014)


Article DOI: 10.1021/jm4017224
BindingDB Entry DOI: 10.7270/Q25M6767
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50338821
PNG
(2-(2-aminothiazol-4-yl)-N-(4-(((2S,5R)-5-((R)-hydr...)
Show SMILES Nc1nc(CC(=O)Nc2ccc(C[C@@H]3CC[C@@H](N3)[C@H](O)c3ccccc3)cc2)cs1 |r|
Show InChI InChI=1S/C23H26N4O2S/c24-23-27-19(14-30-23)13-21(28)26-17-8-6-15(7-9-17)12-18-10-11-20(25-18)22(29)16-4-2-1-3-5-16/h1-9,14,18,20,22,25,29H,10-13H2,(H2,24,27)(H,26,28)/t18-,20+,22+/m0/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human SERT expressed in HEK293 cells preincubated for 30 mins followed by fluorescent substrate addition measured after 30 mins by plat...

J Med Chem 59: 609-23 (2016)


BindingDB Entry DOI: 10.7270/Q2M047B3
More data for this
Ligand-Target Pair