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27 similar compounds to monomer 50235059

Compile data set for download or QSAR
Wt: 458.5
BDBM50235066
Wt: 433.5
BDBM50235067
Wt: 446.4
BDBM50235069
Wt: 464.4
BDBM50235070
Wt: 438.3
BDBM50235072
Wt: 552.6
BDBM50235075
Wt: 470.6
BDBM50235076
Wt: 462.9
BDBM50235062
Wt: 502.5
BDBM50235064
Wt: 442.5
BDBM50235065
Wt: 552.6
BDBM50235077
Wt: 515.6
BDBM50235078
Wt: 564.5
BDBM50233396
Wt: 416.1
BDBM50233397
Wt: 518.7
BDBM50233399
Displayed 1 to 15 (of 27 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 43 hits for monomerid = 50235066,50235067,50235069,50235070,50235072,50235075,50235076,50235062,50235064,50235065,50235077,50235078,50233396,50233397,50233399   
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
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50235070
PNG
(CHEMBL4081533)
Show SMILES COc1cnc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(F)cc3F)nc12
Show InChI InChI=1S/C21H22F2N4O4S/c1-21(2,31-14-5-4-12(22)10-13(14)23)19(28)26-20-25-16-15(29-3)11-24-18(17(16)32-20)27-6-8-30-9-7-27/h4-5,10-11H,6-9H2,1-3H3,(H,25,26,28)
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13n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins


J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50235070
PNG
(CHEMBL4081533)
Show SMILES COc1cnc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(F)cc3F)nc12
Show InChI InChI=1S/C21H22F2N4O4S/c1-21(2,31-14-5-4-12(22)10-13(14)23)19(28)26-20-25-16-15(29-3)11-24-18(17(16)32-20)27-6-8-30-9-7-27/h4-5,10-11H,6-9H2,1-3H3,(H,25,26,28)
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14n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level...


J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50235064
PNG
(CHEMBL4103199)
Show SMILES COCCOc1cccc(OC(C)(C)C(=O)Nc2nc3c(OC)cnc(N4CCOCC4)c3s2)c1
Show InChI InChI=1S/C24H30N4O6S/c1-24(2,34-17-7-5-6-16(14-17)33-13-12-30-3)22(29)27-23-26-19-18(31-4)15-25-21(20(19)35-23)28-8-10-32-11-9-28/h5-7,14-15H,8-13H2,1-4H3,(H,26,27,29)
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14n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins


J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50235069
PNG
(CHEMBL4075166)
Show SMILES COc1cnc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccccc3F)nc12
Show InChI InChI=1S/C21H23FN4O4S/c1-21(2,30-14-7-5-4-6-13(14)22)19(27)25-20-24-16-15(28-3)12-23-18(17(16)31-20)26-8-10-29-11-9-26/h4-7,12H,8-11H2,1-3H3,(H,24,25,27)
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21n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins


J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50235067
PNG
(CHEMBL4061522)
Show SMILES CCC1(O)CCC(C)(CC1)C(=O)Nc1nc2c(OC)ccc(N3CCOCC3)c2s1
Show InChI InChI=1S/C22H31N3O4S/c1-4-22(27)9-7-21(2,8-10-22)19(26)24-20-23-17-16(28-3)6-5-15(18(17)30-20)25-11-13-29-14-12-25/h5-6,27H,4,7-14H2,1-3H3,(H,23,24,26)
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25n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins


J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50235064
PNG
(CHEMBL4103199)
Show SMILES COCCOc1cccc(OC(C)(C)C(=O)Nc2nc3c(OC)cnc(N4CCOCC4)c3s2)c1
Show InChI InChI=1S/C24H30N4O6S/c1-24(2,34-17-7-5-6-16(14-17)33-13-12-30-3)22(29)27-23-26-19-18(31-4)15-25-21(20(19)35-23)28-8-10-32-11-9-28/h5-7,14-15H,8-13H2,1-4H3,(H,26,27,29)
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28n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level...


J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50235062
PNG
(CHEMBL4089405)
Show SMILES COc1cnc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)nc12
Show InChI InChI=1S/C21H23ClN4O4S/c1-21(2,30-14-6-4-13(22)5-7-14)19(27)25-20-24-16-15(28-3)12-23-18(17(16)31-20)26-8-10-29-11-9-26/h4-7,12H,8-11H2,1-3H3,(H,24,25,27)
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29n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Dopamine receptor D2 in rat tissue homogenate using [3H]-spiperone as radioligand


J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50235066
PNG
(CHEMBL4072801)
Show SMILES COc1cccc(OC(C)(C)C(=O)Nc2nc3c(OC)cnc(N4CCOCC4)c3s2)c1
Show InChI InChI=1S/C22H26N4O5S/c1-22(2,31-15-7-5-6-14(12-15)28-3)20(27)25-21-24-17-16(29-4)13-23-19(18(17)32-21)26-8-10-30-11-9-26/h5-7,12-13H,8-11H2,1-4H3,(H,24,25,27)
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42n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Binding affinity towards Endothelin A receptor in A10 rat thoracic aorta smooth muscle cells using [125I]ET1 as radioligand (Exp 1)


J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50235065
PNG
(CHEMBL4073861)
Show SMILES COc1cnc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(C)cc3)nc12
Show InChI InChI=1S/C22H26N4O4S/c1-14-5-7-15(8-6-14)30-22(2,3)20(27)25-21-24-17-16(28-4)13-23-19(18(17)31-21)26-9-11-29-12-10-26/h5-8,13H,9-12H2,1-4H3,(H,24,25,27)
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55n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins


J Med Chem 60: 681-694 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01584
BindingDB Entry DOI: 10.7270/Q23J3G74
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50235076
PNG
(CHEMBL4073137)
Show SMILES O[C@@H]([C@H]1CC[C@@H](Cc2ccc(cc2)C(=O)N2CCN(Cc3ccccn3)CC2)N1)c1ccccc1
Show InChI InChI=1/C29H34N4O2/c34-28(23-6-2-1-3-7-23)27-14-13-25(31-27)20-22-9-11-24(12-10-22)29(35)33-18-16-32(17-19-33)21-26-8-4-5-15-30-26/h1-12,15,25,27-28,31,34H,13-14,16-21H2/t25-,27+,28+/s2
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n/an/a>6.00E+4n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 27: 1094-1098 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.033
BindingDB Entry DOI: 10.7270/Q2QC05RV
More data for this
Ligand-Target Pair
Adrenergic receptor


(Homo sapiens (Human))
BDBM50235076
PNG
(CHEMBL4073137)
Show SMILES O[C@@H]([C@H]1CC[C@@H](Cc2ccc(cc2)C(=O)N2CCN(Cc3ccccn3)CC2)N1)c1ccccc1
Show InChI InChI=1/C29H34N4O2/c34-28(23-6-2-1-3-7-23)27-14-13-25(31-27)20-22-9-11-24(12-10-22)29(35)33-18-16-32(17-19-33)21-26-8-4-5-15-30-26/h1-12,15,25,27-28,31,34H,13-14,16-21H2/t25-,27+,28+/s2
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL


Assay Description
Activity at human beta1 adrenergic receptor


Bioorg Med Chem Lett 27: 1094-1098 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.033
BindingDB Entry DOI: 10.7270/Q2QC05RV
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50235076
PNG
(CHEMBL4073137)
Show SMILES O[C@@H]([C@H]1CC[C@@H](Cc2ccc(cc2)C(=O)N2CCN(Cc3ccccn3)CC2)N1)c1ccccc1
Show InChI InChI=1/C29H34N4O2/c34-28(23-6-2-1-3-7-23)27-14-13-25(31-27)20-22-9-11-24(12-10-22)29(35)33-18-16-32(17-19-33)21-26-8-4-5-15-30-26/h1-12,15,25,27-28,31,34H,13-14,16-21H2/t25-,27+,28+/s2
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n/an/an/an/a 20n/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human beta3 adrenergic receptor


Bioorg Med Chem Lett 27: 1094-1098 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.033
BindingDB Entry DOI: 10.7270/Q2QC05RV
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50235075
PNG
(CHEMBL4095361)
Show SMILES Cc1nnc(o1)-c1cccc(CN2CCN(CC2)C(=O)c2ccc(C[C@@H]3CC[C@@H](N3)[C@H](O)c3ccccc3)cc2)n1
Show InChI InChI=1/C32H36N6O3/c1-22-35-36-31(41-22)29-9-5-8-27(34-29)21-37-16-18-38(19-17-37)32(40)25-12-10-23(11-13-25)20-26-14-15-28(33-26)30(39)24-6-3-2-4-7-24/h2-13,26,28,30,33,39H,14-21H2,1H3/t26-,28+,30+/s2
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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.5 by electrophysiology method


Bioorg Med Chem Lett 27: 1094-1098 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.033
BindingDB Entry DOI: 10.7270/Q2QC05RV
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50235075
PNG
(CHEMBL4095361)
Show SMILES Cc1nnc(o1)-c1cccc(CN2CCN(CC2)C(=O)c2ccc(C[C@@H]3CC[C@@H](N3)[C@H](O)c3ccccc3)cc2)n1
Show InChI InChI=1/C32H36N6O3/c1-22-35-36-31(41-22)29-9-5-8-27(34-29)21-37-16-18-38(19-17-37)32(40)25-12-10-23(11-13-25)20-26-14-15-28(33-26)30(39)24-6-3-2-4-7-24/h2-13,26,28,30,33,39H,14-21H2,1H3/t26-,28+,30+/s2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of SERT (unknown origin)


Bioorg Med Chem Lett 27: 1094-1098 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.033
BindingDB Entry DOI: 10.7270/Q2QC05RV
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50235075
PNG
(CHEMBL4095361)
Show SMILES Cc1nnc(o1)-c1cccc(CN2CCN(CC2)C(=O)c2ccc(C[C@@H]3CC[C@@H](N3)[C@H](O)c3ccccc3)cc2)n1
Show InChI InChI=1/C32H36N6O3/c1-22-35-36-31(41-22)29-9-5-8-27(34-29)21-37-16-18-38(19-17-37)32(40)25-12-10-23(11-13-25)20-26-14-15-28(33-26)30(39)24-6-3-2-4-7-24/h2-13,26,28,30,33,39H,14-21H2,1H3/t26-,28+,30+/s2
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n/an/an/an/a 254n/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of NET (unknown origin) expressed in HEK293 cells assessed as reduction in norepinephrine reuptake


Bioorg Med Chem Lett 27: 1094-1098 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.033
BindingDB Entry DOI: 10.7270/Q2QC05RV
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50235077
PNG
(CHEMBL4074920)
Show SMILES Cc1noc(n1)-c1cccc(CN2CCN(CC2)C(=O)c2ccc(C[C@@H]3CC[C@@H](N3)[C@H](O)c3ccccc3)cc2)n1
Show InChI InChI=1/C32H36N6O3/c1-22-33-31(41-36-22)29-9-5-8-27(35-29)21-37-16-18-38(19-17-37)32(40)25-12-10-23(11-13-25)20-26-14-15-28(34-26)30(39)24-6-3-2-4-7-24/h2-13,26,28,30,34,39H,14-21H2,1H3/t26-,28+,30+/s2
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n/an/an/an/a 0.320n/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human beta3 adrenergic receptor


Bioorg Med Chem Lett 27: 1094-1098 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.033
BindingDB Entry DOI: 10.7270/Q2QC05RV
More data for this
Ligand-Target Pair
Adrenergic receptor


(Homo sapiens (Human))
BDBM50235077
PNG
(CHEMBL4074920)
Show SMILES Cc1noc(n1)-c1cccc(CN2CCN(CC2)C(=O)c2ccc(C[C@@H]3CC[C@@H](N3)[C@H](O)c3ccccc3)cc2)n1
Show InChI InChI=1/C32H36N6O3/c1-22-33-31(41-36-22)29-9-5-8-27(35-29)21-37-16-18-38(19-17-37)32(40)25-12-10-23(11-13-25)20-26-14-15-28(34-26)30(39)24-6-3-2-4-7-24/h2-13,26,28,30,34,39H,14-21H2,1H3/t26-,28+,30+/s2
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL


Assay Description
Activity at human beta1 adrenergic receptor


Bioorg Med Chem Lett 27: 1094-1098 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.033
BindingDB Entry DOI: 10.7270/Q2QC05RV
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50235077
PNG
(CHEMBL4074920)
Show SMILES Cc1noc(n1)-c1cccc(CN2CCN(CC2)C(=O)c2ccc(C[C@@H]3CC[C@@H](N3)[C@H](O)c3ccccc3)cc2)n1
Show InChI InChI=1/C32H36N6O3/c1-22-33-31(41-36-22)29-9-5-8-27(35-29)21-37-16-18-38(19-17-37)32(40)25-12-10-23(11-13-25)20-26-14-15-28(34-26)30(39)24-6-3-2-4-7-24/h2-13,26,28,30,34,39H,14-21H2,1H3/t26-,28+,30+/s2
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL


Assay Description
Activity at human beta2 adrenergic receptor


Bioorg Med Chem Lett 27: 1094-1098 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.033
BindingDB Entry DOI: 10.7270/Q2QC05RV
More data for this
Ligand-Target Pair
Adrenergic receptor


(Homo sapiens (Human))
BDBM50235078
PNG
(CHEMBL4092912)
Show SMILES O[C@@H]([C@H]1CC[C@@H](Cc2ccc(cc2)C(=O)N2CCN(Cc3nnn(CC4CC4)n3)CC2)N1)c1ccccc1
Show InChI InChI=1/C29H37N7O2/c37-28(23-4-2-1-3-5-23)26-13-12-25(30-26)18-21-8-10-24(11-9-21)29(38)35-16-14-34(15-17-35)20-27-31-33-36(32-27)19-22-6-7-22/h1-5,8-11,22,25-26,28,30,37H,6-7,12-20H2/t25-,26+,28+/s2
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL


Assay Description
Activity at human beta1 adrenergic receptor


Bioorg Med Chem Lett 27: 1094-1098 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.033
BindingDB Entry DOI: 10.7270/Q2QC05RV
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50235078
PNG
(CHEMBL4092912)
Show SMILES O[C@@H]([C@H]1CC[C@@H](Cc2ccc(cc2)C(=O)N2CCN(Cc3nnn(CC4CC4)n3)CC2)N1)c1ccccc1
Show InChI InChI=1/C29H37N7O2/c37-28(23-4-2-1-3-5-23)26-13-12-25(30-26)18-21-8-10-24(11-9-21)29(38)35-16-14-34(15-17-35)20-27-31-33-36(32-27)19-22-6-7-22/h1-5,8-11,22,25-26,28,30,37H,6-7,12-20H2/t25-,26+,28+/s2
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n/an/a 3.94E+4n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 27: 1094-1098 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.033
BindingDB Entry DOI: 10.7270/Q2QC05RV
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50235078
PNG
(CHEMBL4092912)
Show SMILES O[C@@H]([C@H]1CC[C@@H](Cc2ccc(cc2)C(=O)N2CCN(Cc3nnn(CC4CC4)n3)CC2)N1)c1ccccc1
Show InChI InChI=1/C29H37N7O2/c37-28(23-4-2-1-3-5-23)26-13-12-25(30-26)18-21-8-10-24(11-9-21)29(38)35-16-14-34(15-17-35)20-27-31-33-36(32-27)19-22-6-7-22/h1-5,8-11,22,25-26,28,30,37H,6-7,12-20H2/t25-,26+,28+/s2
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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.5 by electrophysiology method


Bioorg Med Chem Lett 27: 1094-1098 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.033
BindingDB Entry DOI: 10.7270/Q2QC05RV
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50235078
PNG
(CHEMBL4092912)
Show SMILES O[C@@H]([C@H]1CC[C@@H](Cc2ccc(cc2)C(=O)N2CCN(Cc3nnn(CC4CC4)n3)CC2)N1)c1ccccc1
Show InChI InChI=1/C29H37N7O2/c37-28(23-4-2-1-3-5-23)26-13-12-25(30-26)18-21-8-10-24(11-9-21)29(38)35-16-14-34(15-17-35)20-27-31-33-36(32-27)19-22-6-7-22/h1-5,8-11,22,25-26,28,30,37H,6-7,12-20H2/t25-,26+,28+/s2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of SERT (unknown origin)


Bioorg Med Chem Lett 27: 1094-1098 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.033
BindingDB Entry DOI: 10.7270/Q2QC05RV
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50235078
PNG
(CHEMBL4092912)
Show SMILES O[C@@H]([C@H]1CC[C@@H](Cc2ccc(cc2)C(=O)N2CCN(Cc3nnn(CC4CC4)n3)CC2)N1)c1ccccc1
Show InChI InChI=1/C29H37N7O2/c37-28(23-4-2-1-3-5-23)26-13-12-25(30-26)18-21-8-10-24(11-9-21)29(38)35-16-14-34(15-17-35)20-27-31-33-36(32-27)19-22-6-7-22/h1-5,8-11,22,25-26,28,30,37H,6-7,12-20H2/t25-,26+,28+/s2
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n/an/an/an/a 1.39E+3n/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of NET (unknown origin) expressed in HEK293 cells assessed as reduction in norepinephrine reuptake


Bioorg Med Chem Lett 27: 1094-1098 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.033
BindingDB Entry DOI: 10.7270/Q2QC05RV
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50235075
PNG
(CHEMBL4095361)
Show SMILES Cc1nnc(o1)-c1cccc(CN2CCN(CC2)C(=O)c2ccc(C[C@@H]3CC[C@@H](N3)[C@H](O)c3ccccc3)cc2)n1
Show InChI InChI=1/C32H36N6O3/c1-22-35-36-31(41-22)29-9-5-8-27(34-29)21-37-16-18-38(19-17-37)32(40)25-12-10-23(11-13-25)20-26-14-15-28(33-26)30(39)24-6-3-2-4-7-24/h2-13,26,28,30,33,39H,14-21H2,1H3/t26-,28+,30+/s2
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n/an/an/an/a 2.5n/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human beta3 adrenergic receptor


Bioorg Med Chem Lett 27: 1094-1098 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.033
BindingDB Entry DOI: 10.7270/Q2QC05RV
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50235075
PNG
(CHEMBL4095361)
Show SMILES Cc1nnc(o1)-c1cccc(CN2CCN(CC2)C(=O)c2ccc(C[C@@H]3CC[C@@H](N3)[C@H](O)c3ccccc3)cc2)n1
Show InChI InChI=1/C32H36N6O3/c1-22-35-36-31(41-22)29-9-5-8-27(34-29)21-37-16-18-38(19-17-37)32(40)25-12-10-23(11-13-25)20-26-14-15-28(33-26)30(39)24-6-3-2-4-7-24/h2-13,26,28,30,33,39H,14-21H2,1H3/t26-,28+,30+/s2
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL


Assay Description
Activity at human beta2 adrenergic receptor


Bioorg Med Chem Lett 27: 1094-1098 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.033
BindingDB Entry DOI: 10.7270/Q2QC05RV
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50235077
PNG
(CHEMBL4074920)
Show SMILES Cc1noc(n1)-c1cccc(CN2CCN(CC2)C(=O)c2ccc(C[C@@H]3CC[C@@H](N3)[C@H](O)c3ccccc3)cc2)n1
Show InChI InChI=1/C32H36N6O3/c1-22-33-31(41-36-22)29-9-5-8-27(35-29)21-37-16-18-38(19-17-37)32(40)25-12-10-23(11-13-25)20-26-14-15-28(34-26)30(39)24-6-3-2-4-7-24/h2-13,26,28,30,34,39H,14-21H2,1H3/t26-,28+,30+/s2
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n/an/a>6.00E+4n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 27: 1094-1098 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.033
BindingDB Entry DOI: 10.7270/Q2QC05RV
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50235077
PNG
(CHEMBL4074920)
Show SMILES Cc1noc(n1)-c1cccc(CN2CCN(CC2)C(=O)c2ccc(C[C@@H]3CC[C@@H](N3)[C@H](O)c3ccccc3)cc2)n1
Show InChI InChI=1/C32H36N6O3/c1-22-33-31(41-36-22)29-9-5-8-27(35-29)21-37-16-18-38(19-17-37)32(40)25-12-10-23(11-13-25)20-26-14-15-28(34-26)30(39)24-6-3-2-4-7-24/h2-13,26,28,30,34,39H,14-21H2,1H3/t26-,28+,30+/s2
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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.5 by electrophysiology method


Bioorg Med Chem Lett 27: 1094-1098 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.033
BindingDB Entry DOI: 10.7270/Q2QC05RV
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50235077
PNG
(CHEMBL4074920)
Show SMILES Cc1noc(n1)-c1cccc(CN2CCN(CC2)C(=O)c2ccc(C[C@@H]3CC[C@@H](N3)[C@H](O)c3ccccc3)cc2)n1
Show InChI InChI=1/C32H36N6O3/c1-22-33-31(41-36-22)29-9-5-8-27(35-29)21-37-16-18-38(19-17-37)32(40)25-12-10-23(11-13-25)20-26-14-15-28(34-26)30(39)24-6-3-2-4-7-24/h2-13,26,28,30,34,39H,14-21H2,1H3/t26-,28+,30+/s2
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n/an/a 8.79E+3n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of SERT (unknown origin)


Bioorg Med Chem Lett 27: 1094-1098 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.033
BindingDB Entry DOI: 10.7270/Q2QC05RV
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50235076
PNG
(CHEMBL4073137)
Show SMILES O[C@@H]([C@H]1CC[C@@H](Cc2ccc(cc2)C(=O)N2CCN(Cc3ccccn3)CC2)N1)c1ccccc1
Show InChI InChI=1/C29H34N4O2/c34-28(23-6-2-1-3-7-23)27-14-13-25(31-27)20-22-9-11-24(12-10-22)29(35)33-18-16-32(17-19-33)21-26-8-4-5-15-30-26/h1-12,15,25,27-28,31,34H,13-14,16-21H2/t25-,27+,28+/s2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of SERT (unknown origin)


Bioorg Med Chem Lett 27: 1094-1098 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.033
BindingDB Entry DOI: 10.7270/Q2QC05RV
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50235076
PNG
(CHEMBL4073137)
Show SMILES O[C@@H]([C@H]1CC[C@@H](Cc2ccc(cc2)C(=O)N2CCN(Cc3ccccn3)CC2)N1)c1ccccc1
Show InChI InChI=1/C29H34N4O2/c34-28(23-6-2-1-3-7-23)27-14-13-25(31-27)20-22-9-11-24(12-10-22)29(35)33-18-16-32(17-19-33)21-26-8-4-5-15-30-26/h1-12,15,25,27-28,31,34H,13-14,16-21H2/t25-,27+,28+/s2
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL


Assay Description
Activity at human beta2 adrenergic receptor


Bioorg Med Chem Lett 27: 1094-1098 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.033
BindingDB Entry DOI: 10.7270/Q2QC05RV
More data for this
Ligand-Target Pair
Adrenergic receptor


(Homo sapiens (Human))
BDBM50235075
PNG
(CHEMBL4095361)
Show SMILES Cc1nnc(o1)-c1cccc(CN2CCN(CC2)C(=O)c2ccc(C[C@@H]3CC[C@@H](N3)[C@H](O)c3ccccc3)cc2)n1
Show InChI InChI=1/C32H36N6O3/c1-22-35-36-31(41-22)29-9-5-8-27(34-29)21-37-16-18-38(19-17-37)32(40)25-12-10-23(11-13-25)20-26-14-15-28(33-26)30(39)24-6-3-2-4-7-24/h2-13,26,28,30,33,39H,14-21H2,1H3/t26-,28+,30+/s2
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL


Assay Description
Activity at human beta1 adrenergic receptor


Bioorg Med Chem Lett 27: 1094-1098 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.033
BindingDB Entry DOI: 10.7270/Q2QC05RV
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50235078
PNG
(CHEMBL4092912)
Show SMILES O[C@@H]([C@H]1CC[C@@H](Cc2ccc(cc2)C(=O)N2CCN(Cc3nnn(CC4CC4)n3)CC2)N1)c1ccccc1
Show InChI InChI=1/C29H37N7O2/c37-28(23-4-2-1-3-5-23)26-13-12-25(30-26)18-21-8-10-24(11-9-21)29(38)35-16-14-34(15-17-35)20-27-31-33-36(32-27)19-22-6-7-22/h1-5,8-11,22,25-26,28,30,37H,6-7,12-20H2/t25-,26+,28+/s2
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n/an/a>2.00E+4n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL


Assay Description
Activity at human beta2 adrenergic receptor


Bioorg Med Chem Lett 27: 1094-1098 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.033
BindingDB Entry DOI: 10.7270/Q2QC05RV
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50235077
PNG
(CHEMBL4074920)
Show SMILES Cc1noc(n1)-c1cccc(CN2CCN(CC2)C(=O)c2ccc(C[C@@H]3CC[C@@H](N3)[C@H](O)c3ccccc3)cc2)n1
Show InChI InChI=1/C32H36N6O3/c1-22-33-31(41-36-22)29-9-5-8-27(35-29)21-37-16-18-38(19-17-37)32(40)25-12-10-23(11-13-25)20-26-14-15-28(34-26)30(39)24-6-3-2-4-7-24/h2-13,26,28,30,34,39H,14-21H2,1H3/t26-,28+,30+/s2
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n/an/an/an/a 251n/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of NET (unknown origin) expressed in HEK293 cells assessed as reduction in norepinephrine reuptake


Bioorg Med Chem Lett 27: 1094-1098 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.033
BindingDB Entry DOI: 10.7270/Q2QC05RV
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50235076
PNG
(CHEMBL4073137)
Show SMILES O[C@@H]([C@H]1CC[C@@H](Cc2ccc(cc2)C(=O)N2CCN(Cc3ccccn3)CC2)N1)c1ccccc1
Show InChI InChI=1/C29H34N4O2/c34-28(23-6-2-1-3-7-23)27-14-13-25(31-27)20-22-9-11-24(12-10-22)29(35)33-18-16-32(17-19-33)21-26-8-4-5-15-30-26/h1-12,15,25,27-28,31,34H,13-14,16-21H2/t25-,27+,28+/s2
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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.5 by electrophysiology method


Bioorg Med Chem Lett 27: 1094-1098 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.033
BindingDB Entry DOI: 10.7270/Q2QC05RV
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50235076
PNG
(CHEMBL4073137)
Show SMILES O[C@@H]([C@H]1CC[C@@H](Cc2ccc(cc2)C(=O)N2CCN(Cc3ccccn3)CC2)N1)c1ccccc1
Show InChI InChI=1/C29H34N4O2/c34-28(23-6-2-1-3-7-23)27-14-13-25(31-27)20-22-9-11-24(12-10-22)29(35)33-18-16-32(17-19-33)21-26-8-4-5-15-30-26/h1-12,15,25,27-28,31,34H,13-14,16-21H2/t25-,27+,28+/s2
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n/an/an/an/a 339n/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of NET (unknown origin) expressed in HEK293 cells assessed as reduction in norepinephrine reuptake


Bioorg Med Chem Lett 27: 1094-1098 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.033
BindingDB Entry DOI: 10.7270/Q2QC05RV
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50235075
PNG
(CHEMBL4095361)
Show SMILES Cc1nnc(o1)-c1cccc(CN2CCN(CC2)C(=O)c2ccc(C[C@@H]3CC[C@@H](N3)[C@H](O)c3ccccc3)cc2)n1
Show InChI InChI=1/C32H36N6O3/c1-22-35-36-31(41-22)29-9-5-8-27(34-29)21-37-16-18-38(19-17-37)32(40)25-12-10-23(11-13-25)20-26-14-15-28(33-26)30(39)24-6-3-2-4-7-24/h2-13,26,28,30,33,39H,14-21H2,1H3/t26-,28+,30+/s2
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n/an/a>6.00E+4n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 27: 1094-1098 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.033
BindingDB Entry DOI: 10.7270/Q2QC05RV
More data for this
Ligand-Target Pair
Prostaglandin E synthase/G/H synthase 2


(Homo sapiens (Human))
BDBM50235072
PNG
(CHEMBL4070457)
Show SMILES CCc1ccc(cc1)N1C(=O)CS\C1=N\NC(=O)COc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C19H17Cl2N3O3S/c1-2-12-3-6-14(7-4-12)24-18(26)11-28-19(24)23-22-17(25)10-27-16-8-5-13(20)9-15(16)21/h3-9H,2,10-11H2,1H3,(H,22,25)/b23-19+
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n/an/a 6.93E+3n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin)


Bioorg Med Chem Lett 27: 1017-1025 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.069
BindingDB Entry DOI: 10.7270/Q2V1273Q
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50235072
PNG
(CHEMBL4070457)
Show SMILES CCc1ccc(cc1)N1C(=O)CS\C1=N\NC(=O)COc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C19H17Cl2N3O3S/c1-2-12-3-6-14(7-4-12)24-18(26)11-28-19(24)23-22-17(25)10-27-16-8-5-13(20)9-15(16)21/h3-9H,2,10-11H2,1H3,(H,22,25)/b23-19+
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n/an/a 1.13E+5n/an/an/an/an/an/a



Jamia Hamdard (Hamdard University)

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin)


Bioorg Med Chem Lett 27: 1017-1025 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.069
BindingDB Entry DOI: 10.7270/Q2V1273Q
More data for this
Ligand-Target Pair
Hormone sensitive lipase


(Homo sapiens (Human))
BDBM50233399
PNG
(CHEMBL4101186)
Show SMILES CC1(C)OB(OC1(C)C)c1cc(Cl)ccc1NC(=O)c1ccc(Oc2ccc(cc2)C(F)(F)F)nc1
Show InChI InChI=1S/C25H23BClF3N2O4/c1-23(2)24(3,4)36-26(35-23)19-13-17(27)8-11-20(19)32-22(33)15-5-12-21(31-14-15)34-18-9-6-16(7-10-18)25(28,29)30/h5-14H,1-4H3,(H,32,33)
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n/an/a 8n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HSL expressed in baculovirus infected sf9 cells using PNPB as substrate after 5 mins by spectrophotometric method


Bioorg Med Chem 25: 2234-2243 (2017)


Article DOI: 10.1016/j.bmc.2017.02.045
BindingDB Entry DOI: 10.7270/Q2VH5R3W
More data for this
Ligand-Target Pair
Hormone sensitive lipase


(Homo sapiens (Human))
BDBM50233397
PNG
(CHEMBL4074445)
Show SMILES Cc1ccc(NC(=O)c2ccc(Oc3ccc(cc3)C(F)(F)F)nc2)c(c1)B(O)O
Show InChI InChI=1S/C20H16BF3N2O4/c1-12-2-8-17(16(10-12)21(28)29)26-19(27)13-3-9-18(25-11-13)30-15-6-4-14(5-7-15)20(22,23)24/h2-11,28-29H,1H3,(H,26,27)
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n/an/a 20n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HSL expressed in baculovirus infected sf9 cells using PNPB as substrate after 5 mins by spectrophotometric method


Bioorg Med Chem 25: 2234-2243 (2017)


Article DOI: 10.1016/j.bmc.2017.02.045
BindingDB Entry DOI: 10.7270/Q2VH5R3W
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50235078
PNG
(CHEMBL4092912)
Show SMILES O[C@@H]([C@H]1CC[C@@H](Cc2ccc(cc2)C(=O)N2CCN(Cc3nnn(CC4CC4)n3)CC2)N1)c1ccccc1
Show InChI InChI=1/C29H37N7O2/c37-28(23-4-2-1-3-5-23)26-13-12-25(30-26)18-21-8-10-24(11-9-21)29(38)35-16-14-34(15-17-35)20-27-31-33-36(32-27)19-22-6-7-22/h1-5,8-11,22,25-26,28,30,37H,6-7,12-20H2/t25-,26+,28+/s2
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n/an/an/an/a 5.20n/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human beta3 adrenergic receptor


Bioorg Med Chem Lett 27: 1094-1098 (2017)


Article DOI: 10.1016/j.bmcl.2016.12.033
BindingDB Entry DOI: 10.7270/Q2QC05RV
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50233396
PNG
(CHEMBL4059483)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CCC[C@@H](C1)c1n[nH]c(=O)o1
Show InChI InChI=1/C27H23F3N8O3/c28-27(29,30)18-8-9-32-19(13-18)34-24(39)15-6-4-14(5-7-15)20-21-22(31)33-10-11-38(21)23(35-20)16-2-1-3-17(12-16)25-36-37-26(40)41-25/h4-11,13,16-17H,1-3,12H2,(H2,31,33)(H,37,40)(H,32,34,39)/t16-,17+/s2
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n/an/a 37n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL


Assay Description
Inhibition of BTK in human PBMC


Bioorg Med Chem Lett 27: 1471-1477 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.079
BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50233396
PNG
(CHEMBL4059483)
Show SMILES Nc1nccn2c(nc(-c3ccc(cc3)C(=O)Nc3cc(ccn3)C(F)(F)F)c12)[C@@H]1CCC[C@@H](C1)c1n[nH]c(=O)o1
Show InChI InChI=1/C27H23F3N8O3/c28-27(29,30)18-8-9-32-19(13-18)34-24(39)15-6-4-14(5-7-15)20-21-22(31)33-10-11-38(21)23(35-20)16-2-1-3-17(12-16)25-36-37-26(40)41-25/h4-11,13,16-17H,1-3,12H2,(H2,31,33)(H,37,40)(H,32,34,39)/t16-,17+/s2
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n/an/a 0.5n/an/an/an/an/an/a



Merck & Co Inc

Curated by ChEMBL


Assay Description
Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-N...


Bioorg Med Chem Lett 27: 1471-1477 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.079
BindingDB Entry DOI: 10.7270/Q20867K5
More data for this
Ligand-Target Pair