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13 similar compounds to monomer 50163880

Compile data set for download or QSAR
Wt: 403.4
BDBM50163874		Wt: 513.6
BDBM50257381		Wt: 557.6
BDBM50257382		Wt: 571.6
BDBM50257383		Wt: 429.8
BDBM50163878
Wt: 409.3
BDBM50163879		Wt: 405.4
BDBM50163881		Wt: 459.5
BDBM50163882		Wt: 425.3
BDBM50163883		Wt: 443.9
BDBM50163884
Wt: 439.4
BDBM50163885		Wt: 4156.9
BDBM50163886		Wt: 459.9
BDBM50163877

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 28 hits for monomerid = 50163874,50257381,50257382,50257383,50163878,50163879,50163881,50163882,50163883,50163884,50163885,50163886,50163877   
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
Transmembrane domain-containing protein TMIGD3


(Homo sapiens (Human))		BDBM50163874
PNG
(CHEMBL3800048)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(C)nc(nc12)C#Cc1ccccc1
Show InChI InChI=1S/C22H21N5O3/c1-12-16-20(26-15(25-12)9-8-13-6-4-3-5-7-13)27(11-24-16)17-14-10-22(14,21(30)23-2)19(29)18(17)28/h3-7,11,14,17-19,28-29H,10H2,1-2H3,(H,23,30)/t14-,17-,18+,19+,22+/m1/s1
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 6n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from human adenosine A3 receptor expressed in CHO cell membranes incub...

J Med Chem 59: 3249-63 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01998
BindingDB Entry DOI: 10.7270/Q2WQ05PZ
More data for this
Ligand-Target Pair
Transmembrane domain-containing protein TMIGD3


(Homo sapiens (Human))		BDBM50163884
PNG
(CHEMBL3798200)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(C)nc(nc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C20H18ClN5O3S/c1-9-14-18(25-13(24-9)6-4-10-3-5-12(21)30-10)26(8-23-14)15-11-7-20(11,19(29)22-2)17(28)16(15)27/h3,5,8,11,15-17,27-28H,7H2,1-2H3,(H,22,29)/t11-,15-,16+,17+,20+/m1/s1
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 42n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from human adenosine A3 receptor expressed in CHO cell membranes incub...

J Med Chem 59: 3249-63 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01998
BindingDB Entry DOI: 10.7270/Q2WQ05PZ
More data for this
Ligand-Target Pair
Transmembrane domain-containing protein TMIGD3


(Homo sapiens (Human))		BDBM50163878
PNG
(CHEMBL3799738)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2cnc(nc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C19H16ClN5O3S/c1-21-18(28)19-6-10(19)14(15(26)16(19)27)25-8-23-11-7-22-13(24-17(11)25)5-3-9-2-4-12(20)29-9/h2,4,7-8,10,14-16,26-27H,6H2,1H3,(H,21,28)/t10-,14-,15+,16+,19+/m1/s1
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 60n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from human adenosine A3 receptor expressed in CHO cell membranes incub...

J Med Chem 59: 3249-63 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01998
BindingDB Entry DOI: 10.7270/Q2WQ05PZ
More data for this
Ligand-Target Pair
Transmembrane domain-containing protein TMIGD3


(Homo sapiens (Human))		BDBM50163885
PNG
(CHEMBL3800360)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(C)nc(nc12)C#Cc1ccc(F)c(F)c1
Show InChI InChI=1S/C22H19F2N5O3/c1-10-16-20(28-15(27-10)6-4-11-3-5-13(23)14(24)7-11)29(9-26-16)17-12-8-22(12,21(32)25-2)19(31)18(17)30/h3,5,7,9,12,17-19,30-31H,8H2,1-2H3,(H,25,32)/t12-,17-,18+,19+,22+/m1/s1
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 99n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from human adenosine A3 receptor expressed in CHO cell membranes incub...

J Med Chem 59: 3249-63 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01998
BindingDB Entry DOI: 10.7270/Q2WQ05PZ
More data for this
Ligand-Target Pair
Transmembrane domain-containing protein TMIGD3


(Homo sapiens (Human))		BDBM50163883
PNG
(CHEMBL3800509)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2cnc(nc12)C#Cc1ccc(F)c(F)c1
Show InChI InChI=1S/C21H17F2N5O3/c1-24-20(31)21-7-11(21)16(17(29)18(21)30)28-9-26-14-8-25-15(27-19(14)28)5-3-10-2-4-12(22)13(23)6-10/h2,4,6,8-9,11,16-18,29-30H,7H2,1H3,(H,24,31)/t11-,16-,17+,18+,21+/m1/s1
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 124n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from human adenosine A3 receptor expressed in CHO cell membranes incub...

J Med Chem 59: 3249-63 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01998
BindingDB Entry DOI: 10.7270/Q2WQ05PZ
More data for this
Ligand-Target Pair
Adenosine A3 receptor


(Mus musculus)		BDBM50163874
PNG
(CHEMBL3800048)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(C)nc(nc12)C#Cc1ccccc1
Show InChI InChI=1S/C22H21N5O3/c1-12-16-20(26-15(25-12)9-8-13-6-4-3-5-7-13)27(11-24-16)17-14-10-22(14,21(30)23-2)19(29)18(17)28/h3-7,11,14,17-19,28-29H,10H2,1-2H3,(H,23,30)/t14-,17-,18+,19+,22+/m1/s1
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 158n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-Nmethyluronamide from mouse adenosine A3 receptor expressed in HEK293 cell membranes incu...

J Med Chem 59: 3249-63 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01998
BindingDB Entry DOI: 10.7270/Q2WQ05PZ
More data for this
Ligand-Target Pair
Transmembrane domain-containing protein TMIGD3


(Homo sapiens (Human))		BDBM50163882
PNG
(CHEMBL3799095)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(C)nc(nc12)C#Cc1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C26H29N5O3/c1-14-19-23(30-18(29-14)11-8-15-6-9-16(10-7-15)25(2,3)4)31(13-28-19)20-17-12-26(17,24(34)27-5)22(33)21(20)32/h6-7,9-10,13,17,20-22,32-33H,12H2,1-5H3,(H,27,34)/t17-,20-,21+,22+,26+/m1/s1
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 305n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from human adenosine A3 receptor expressed in CHO cell membranes incub...

J Med Chem 59: 3249-63 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01998
BindingDB Entry DOI: 10.7270/Q2WQ05PZ
More data for this
Ligand-Target Pair
Transmembrane domain-containing protein TMIGD3


(Homo sapiens (Human))		BDBM50163881
PNG
(CHEMBL3798963)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(C)nc(nc12)C#Cc1cnccn1
Show InChI InChI=1S/C20H19N7O3/c1-10-14-18(26-13(25-10)4-3-11-8-22-5-6-23-11)27(9-24-14)15-12-7-20(12,19(30)21-2)17(29)16(15)28/h5-6,8-9,12,15-17,28-29H,7H2,1-2H3,(H,21,30)/t12-,15-,16+,17+,20+/m1/s1
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 343n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from human adenosine A3 receptor expressed in CHO cell membranes incub...

J Med Chem 59: 3249-63 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01998
BindingDB Entry DOI: 10.7270/Q2WQ05PZ
More data for this
Ligand-Target Pair
Adenosine A3 receptor


(Mus musculus)		BDBM50163878
PNG
(CHEMBL3799738)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2cnc(nc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C19H16ClN5O3S/c1-21-18(28)19-6-10(19)14(15(26)16(19)27)25-8-23-11-7-22-13(24-17(11)25)5-3-9-2-4-12(20)29-9/h2,4,7-8,10,14-16,26-27H,6H2,1H3,(H,21,28)/t10-,14-,15+,16+,19+/m1/s1
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 396n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Agonist activity at mouse adenosine A3 receptor expressed in HEK293 cell membranes assessed as inhibition of forskolin-stimulated cAMP accumulation p...

J Med Chem 59: 3249-63 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01998
BindingDB Entry DOI: 10.7270/Q2WQ05PZ
More data for this
Ligand-Target Pair
Transmembrane domain-containing protein TMIGD3


(Homo sapiens (Human))		BDBM50163877
PNG
(CHEMBL3799847)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(OC)nc(nc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C20H18ClN5O4S/c1-22-19(29)20-7-10(20)14(15(27)16(20)28)26-8-23-13-17(26)24-12(25-18(13)30-2)6-4-9-3-5-11(21)31-9/h3,5,8,10,14-16,27-28H,7H2,1-2H3,(H,22,29)/t10-,14-,15+,16+,20+/m1/s1
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 684n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from human adenosine A3 receptor expressed in CHO cell membranes incub...

J Med Chem 59: 3249-63 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01998
BindingDB Entry DOI: 10.7270/Q2WQ05PZ
More data for this
Ligand-Target Pair
Adenosine A3 receptor


(Mus musculus)		BDBM50163884
PNG
(CHEMBL3798200)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(C)nc(nc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C20H18ClN5O3S/c1-9-14-18(25-13(24-9)6-4-10-3-5-12(21)30-10)26(8-23-14)15-11-7-20(11,19(29)22-2)17(28)16(15)27/h3,5,8,11,15-17,27-28H,7H2,1-2H3,(H,22,29)/t11-,15-,16+,17+,20+/m1/s1
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 722n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Agonist activity at mouse adenosine A3 receptor expressed in HEK293 cell membranes assessed as inhibition of forskolin-stimulated cAMP accumulation p...

J Med Chem 59: 3249-63 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01998
BindingDB Entry DOI: 10.7270/Q2WQ05PZ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50163877
PNG
(CHEMBL3799847)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(OC)nc(nc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C20H18ClN5O4S/c1-22-19(29)20-7-10(20)14(15(27)16(20)28)26-8-23-13-17(26)24-12(25-18(13)30-2)6-4-9-3-5-11(21)31-9/h3,5,8,10,14-16,27-28H,7H2,1-2H3,(H,22,29)/t10-,14-,15+,16+,20+/m1/s1
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 796n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]N6-R-phenylisopropyladenosine from human adenosine A1 receptor expressed in CHO cell membranes incubated for 60 mins by liquid sc...

J Med Chem 59: 3249-63 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01998
BindingDB Entry DOI: 10.7270/Q2WQ05PZ
More data for this
Ligand-Target Pair
Transmembrane domain-containing protein TMIGD3


(Homo sapiens (Human))		BDBM50163879
PNG
(CHEMBL3798076)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2cnc(\C=C(/O)c3cnccn3)nc12
Show InChI InChI=1S/C19H19N7O4/c1-20-18(30)19-5-9(19)14(15(28)16(19)29)26-8-24-11-7-23-13(25-17(11)26)4-12(27)10-6-21-2-3-22-10/h2-4,6-9,14-16,27-29H,5H2,1H3,(H,20,30)/b12-4-/t9-,14-,15+,16+,19+/m1/s1
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 1.48E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from human adenosine A3 receptor expressed in CHO cell membranes incub...

J Med Chem 59: 3249-63 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01998
BindingDB Entry DOI: 10.7270/Q2WQ05PZ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))		BDBM50163885
PNG
(CHEMBL3800360)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(C)nc(nc12)C#Cc1ccc(F)c(F)c1
Show InChI InChI=1S/C22H19F2N5O3/c1-10-16-20(28-15(27-10)6-4-11-3-5-13(23)14(24)7-11)29(9-26-16)17-12-8-22(12,21(32)25-2)19(31)18(17)30/h3,5,7,9,12,17-19,30-31H,8H2,1-2H3,(H,25,32)/t12-,17-,18+,19+,22+/m1/s1
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 5.43E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]N6-R-phenylisopropyladenosine from human adenosine A1 receptor expressed in CHO cell membranes incubated for 60 mins by liquid sc...

J Med Chem 59: 3249-63 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01998
BindingDB Entry DOI: 10.7270/Q2WQ05PZ
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))		BDBM50163884
PNG
(CHEMBL3798200)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(C)nc(nc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C20H18ClN5O3S/c1-9-14-18(25-13(24-9)6-4-10-3-5-12(21)30-10)26(8-23-14)15-11-7-20(11,19(29)22-2)17(28)16(15)27/h3,5,8,11,15-17,27-28H,7H2,1-2H3,(H,22,29)/t11-,15-,16+,17+,20+/m1/s1
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 5.80E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of delta opioid receptor (unknown origin) by PDSP assay

J Med Chem 59: 3249-63 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01998
BindingDB Entry DOI: 10.7270/Q2WQ05PZ
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))		BDBM50163886
PNG
(CHEMBL3800588)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC3=O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]2CCCN2C1=O)C(C)C
Show InChI InChI=1S/C185H276N52O44S7/c1-13-99(10)148-182(281)237-70-37-56-140(237)177(276)223-131(83-145(247)248)166(265)220-126(77-105-44-32-43-104-42-20-21-45-109(104)105)161(260)221-130(82-144(245)246)165(264)210-116(51-27-31-65-189)157(256)227-136-91-286-284-89-134(170(269)212-114(49-25-29-63-187)154(253)218-125(76-103-57-59-108(240)60-58-103)168(267)233-146(97(6)7)178(277)215-121(150(192)249)74-101-38-16-14-17-39-101)229-162(261)127(78-106-84-203-112-47-23-22-46-110(106)112)219-155(254)113(48-24-28-62-186)209-163(262)128(79-107-85-199-94-205-107)224-180(279)149(100(11)239)235-159(258)118(53-34-67-201-184(195)196)211-169(268)132(87-238)225-173(272)137-92-287-288-93-138(175(274)234-148)228-156(255)115(50-26-30-64-188)207-153(252)117(52-33-66-200-183(193)194)208-158(257)119(61-71-282-12)213-160(259)124(75-102-40-18-15-19-41-102)206-142(242)86-204-152(251)122(72-95(2)3)216-172(271)133(226-151(250)111(190)80-143(243)244)88-283-285-90-135(230-174(136)273)171(270)214-120(54-35-68-202-185(197)198)181(280)236-69-36-55-139(236)176(275)222-129(81-141(191)241)164(263)217-123(73-96(4)5)167(266)232-147(98(8)9)179(278)231-137/h14-23,32,38-47,57-60,84-85,94-100,111,113-140,146-149,203,238-240H,13,24-31,33-37,48-56,61-83,86-93,186-190H2,1-12H3,(H2,191,241)(H2,192,249)(H,199,205)(H,204,251)(H,206,242)(H,207,252)(H,208,257)(H,209,262)(H,210,264)(H,211,268)(H,212,269)(H,213,259)(H,214,270)(H,215,277)(H,216,271)(H,217,263)(H,218,253)(H,219,254)(H,220,265)(H,221,260)(H,222,275)(H,223,276)(H,224,279)(H,225,272)(H,226,250)(H,227,256)(H,228,255)(H,229,261)(H,230,273)(H,231,278)(H,232,266)(H,233,267)(H,234,274)(H,235,258)(H,243,244)(H,245,246)(H,247,248)(H4,193,194,200)(H4,195,196,201)(H4,197,198,202)/t99-,100+,111-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,146-,147-,148-,149-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 7.80E+3n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell patch clamp electrophysiology method

J Med Chem 59: 2704-17 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01947
BindingDB Entry DOI: 10.7270/Q2S184D5
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))		BDBM50163886
PNG
(CHEMBL3800588)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC3=O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]2CCCN2C1=O)C(C)C
Show InChI InChI=1S/C185H276N52O44S7/c1-13-99(10)148-182(281)237-70-37-56-140(237)177(276)223-131(83-145(247)248)166(265)220-126(77-105-44-32-43-104-42-20-21-45-109(104)105)161(260)221-130(82-144(245)246)165(264)210-116(51-27-31-65-189)157(256)227-136-91-286-284-89-134(170(269)212-114(49-25-29-63-187)154(253)218-125(76-103-57-59-108(240)60-58-103)168(267)233-146(97(6)7)178(277)215-121(150(192)249)74-101-38-16-14-17-39-101)229-162(261)127(78-106-84-203-112-47-23-22-46-110(106)112)219-155(254)113(48-24-28-62-186)209-163(262)128(79-107-85-199-94-205-107)224-180(279)149(100(11)239)235-159(258)118(53-34-67-201-184(195)196)211-169(268)132(87-238)225-173(272)137-92-287-288-93-138(175(274)234-148)228-156(255)115(50-26-30-64-188)207-153(252)117(52-33-66-200-183(193)194)208-158(257)119(61-71-282-12)213-160(259)124(75-102-40-18-15-19-41-102)206-142(242)86-204-152(251)122(72-95(2)3)216-172(271)133(226-151(250)111(190)80-143(243)244)88-283-285-90-135(230-174(136)273)171(270)214-120(54-35-68-202-185(197)198)181(280)236-69-36-55-139(236)176(275)222-129(81-141(191)241)164(263)217-123(73-96(4)5)167(266)232-147(98(8)9)179(278)231-137/h14-23,32,38-47,57-60,84-85,94-100,111,113-140,146-149,203,238-240H,13,24-31,33-37,48-56,61-83,86-93,186-190H2,1-12H3,(H2,191,241)(H2,192,249)(H,199,205)(H,204,251)(H,206,242)(H,207,252)(H,208,257)(H,209,262)(H,210,264)(H,211,268)(H,212,269)(H,213,259)(H,214,270)(H,215,277)(H,216,271)(H,217,263)(H,218,253)(H,219,254)(H,220,265)(H,221,260)(H,222,275)(H,223,276)(H,224,279)(H,225,272)(H,226,250)(H,227,256)(H,228,255)(H,229,261)(H,230,273)(H,231,278)(H,232,266)(H,233,267)(H,234,274)(H,235,258)(H,243,244)(H,245,246)(H,247,248)(H4,193,194,200)(H4,195,196,201)(H4,197,198,202)/t99-,100+,111-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,146-,147-,148-,149-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a>5.00E+3n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.5 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method

J Med Chem 59: 2704-17 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01947
BindingDB Entry DOI: 10.7270/Q2S184D5
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50163886
PNG
(CHEMBL3800588)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC3=O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]2CCCN2C1=O)C(C)C
Show InChI InChI=1S/C185H276N52O44S7/c1-13-99(10)148-182(281)237-70-37-56-140(237)177(276)223-131(83-145(247)248)166(265)220-126(77-105-44-32-43-104-42-20-21-45-109(104)105)161(260)221-130(82-144(245)246)165(264)210-116(51-27-31-65-189)157(256)227-136-91-286-284-89-134(170(269)212-114(49-25-29-63-187)154(253)218-125(76-103-57-59-108(240)60-58-103)168(267)233-146(97(6)7)178(277)215-121(150(192)249)74-101-38-16-14-17-39-101)229-162(261)127(78-106-84-203-112-47-23-22-46-110(106)112)219-155(254)113(48-24-28-62-186)209-163(262)128(79-107-85-199-94-205-107)224-180(279)149(100(11)239)235-159(258)118(53-34-67-201-184(195)196)211-169(268)132(87-238)225-173(272)137-92-287-288-93-138(175(274)234-148)228-156(255)115(50-26-30-64-188)207-153(252)117(52-33-66-200-183(193)194)208-158(257)119(61-71-282-12)213-160(259)124(75-102-40-18-15-19-41-102)206-142(242)86-204-152(251)122(72-95(2)3)216-172(271)133(226-151(250)111(190)80-143(243)244)88-283-285-90-135(230-174(136)273)171(270)214-120(54-35-68-202-185(197)198)181(280)236-69-36-55-139(236)176(275)222-129(81-141(191)241)164(263)217-123(73-96(4)5)167(266)232-147(98(8)9)179(278)231-137/h14-23,32,38-47,57-60,84-85,94-100,111,113-140,146-149,203,238-240H,13,24-31,33-37,48-56,61-83,86-93,186-190H2,1-12H3,(H2,191,241)(H2,192,249)(H,199,205)(H,204,251)(H,206,242)(H,207,252)(H,208,257)(H,209,262)(H,210,264)(H,211,268)(H,212,269)(H,213,259)(H,214,270)(H,215,277)(H,216,271)(H,217,263)(H,218,253)(H,219,254)(H,220,265)(H,221,260)(H,222,275)(H,223,276)(H,224,279)(H,225,272)(H,226,250)(H,227,256)(H,228,255)(H,229,261)(H,230,273)(H,231,278)(H,232,266)(H,233,267)(H,234,274)(H,235,258)(H,243,244)(H,245,246)(H,247,248)(H4,193,194,200)(H4,195,196,201)(H4,197,198,202)/t99-,100+,111-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,146-,147-,148-,149-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 130n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.7 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method

J Med Chem 59: 2704-17 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01947
BindingDB Entry DOI: 10.7270/Q2S184D5
More data for this
Ligand-Target Pair
Voltage-gated sodium channel subunit alpha Nav1.4 (Nav1.4)


(Homo sapiens (Human))		BDBM50163886
PNG
(CHEMBL3800588)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC3=O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]2CCCN2C1=O)C(C)C
Show InChI InChI=1S/C185H276N52O44S7/c1-13-99(10)148-182(281)237-70-37-56-140(237)177(276)223-131(83-145(247)248)166(265)220-126(77-105-44-32-43-104-42-20-21-45-109(104)105)161(260)221-130(82-144(245)246)165(264)210-116(51-27-31-65-189)157(256)227-136-91-286-284-89-134(170(269)212-114(49-25-29-63-187)154(253)218-125(76-103-57-59-108(240)60-58-103)168(267)233-146(97(6)7)178(277)215-121(150(192)249)74-101-38-16-14-17-39-101)229-162(261)127(78-106-84-203-112-47-23-22-46-110(106)112)219-155(254)113(48-24-28-62-186)209-163(262)128(79-107-85-199-94-205-107)224-180(279)149(100(11)239)235-159(258)118(53-34-67-201-184(195)196)211-169(268)132(87-238)225-173(272)137-92-287-288-93-138(175(274)234-148)228-156(255)115(50-26-30-64-188)207-153(252)117(52-33-66-200-183(193)194)208-158(257)119(61-71-282-12)213-160(259)124(75-102-40-18-15-19-41-102)206-142(242)86-204-152(251)122(72-95(2)3)216-172(271)133(226-151(250)111(190)80-143(243)244)88-283-285-90-135(230-174(136)273)171(270)214-120(54-35-68-202-185(197)198)181(280)236-69-36-55-139(236)176(275)222-129(81-141(191)241)164(263)217-123(73-96(4)5)167(266)232-147(98(8)9)179(278)231-137/h14-23,32,38-47,57-60,84-85,94-100,111,113-140,146-149,203,238-240H,13,24-31,33-37,48-56,61-83,86-93,186-190H2,1-12H3,(H2,191,241)(H2,192,249)(H,199,205)(H,204,251)(H,206,242)(H,207,252)(H,208,257)(H,209,262)(H,210,264)(H,211,268)(H,212,269)(H,213,259)(H,214,270)(H,215,277)(H,216,271)(H,217,263)(H,218,253)(H,219,254)(H,220,265)(H,221,260)(H,222,275)(H,223,276)(H,224,279)(H,225,272)(H,226,250)(H,227,256)(H,228,255)(H,229,261)(H,230,273)(H,231,278)(H,232,266)(H,233,267)(H,234,274)(H,235,258)(H,243,244)(H,245,246)(H,247,248)(H4,193,194,200)(H4,195,196,201)(H4,197,198,202)/t99-,100+,111-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,146-,147-,148-,149-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 280n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.4 expressed in HEK293 cells by whole cell patch clamp electrophysiology method

J Med Chem 59: 2704-17 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01947
BindingDB Entry DOI: 10.7270/Q2S184D5
More data for this
Ligand-Target Pair
Voltage-gated sodium channel subunit alpha Nav1.4 (Nav1.4)


(Homo sapiens (Human))		BDBM50163886
PNG
(CHEMBL3800588)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC3=O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]2CCCN2C1=O)C(C)C
Show InChI InChI=1S/C185H276N52O44S7/c1-13-99(10)148-182(281)237-70-37-56-140(237)177(276)223-131(83-145(247)248)166(265)220-126(77-105-44-32-43-104-42-20-21-45-109(104)105)161(260)221-130(82-144(245)246)165(264)210-116(51-27-31-65-189)157(256)227-136-91-286-284-89-134(170(269)212-114(49-25-29-63-187)154(253)218-125(76-103-57-59-108(240)60-58-103)168(267)233-146(97(6)7)178(277)215-121(150(192)249)74-101-38-16-14-17-39-101)229-162(261)127(78-106-84-203-112-47-23-22-46-110(106)112)219-155(254)113(48-24-28-62-186)209-163(262)128(79-107-85-199-94-205-107)224-180(279)149(100(11)239)235-159(258)118(53-34-67-201-184(195)196)211-169(268)132(87-238)225-173(272)137-92-287-288-93-138(175(274)234-148)228-156(255)115(50-26-30-64-188)207-153(252)117(52-33-66-200-183(193)194)208-158(257)119(61-71-282-12)213-160(259)124(75-102-40-18-15-19-41-102)206-142(242)86-204-152(251)122(72-95(2)3)216-172(271)133(226-151(250)111(190)80-143(243)244)88-283-285-90-135(230-174(136)273)171(270)214-120(54-35-68-202-185(197)198)181(280)236-69-36-55-139(236)176(275)222-129(81-141(191)241)164(263)217-123(73-96(4)5)167(266)232-147(98(8)9)179(278)231-137/h14-23,32,38-47,57-60,84-85,94-100,111,113-140,146-149,203,238-240H,13,24-31,33-37,48-56,61-83,86-93,186-190H2,1-12H3,(H2,191,241)(H2,192,249)(H,199,205)(H,204,251)(H,206,242)(H,207,252)(H,208,257)(H,209,262)(H,210,264)(H,211,268)(H,212,269)(H,213,259)(H,214,270)(H,215,277)(H,216,271)(H,217,263)(H,218,253)(H,219,254)(H,220,265)(H,221,260)(H,222,275)(H,223,276)(H,224,279)(H,225,272)(H,226,250)(H,227,256)(H,228,255)(H,229,261)(H,230,273)(H,231,278)(H,232,266)(H,233,267)(H,234,274)(H,235,258)(H,243,244)(H,245,246)(H,247,248)(H4,193,194,200)(H4,195,196,201)(H4,197,198,202)/t99-,100+,111-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,146-,147-,148-,149-/m0/s1
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n/an/a 2.30E+3n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.4 expressed in HEK293 cells assessed as inward peak current by ion-works quattro patch clamp electrophysiology method

J Med Chem 59: 2704-17 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01947
BindingDB Entry DOI: 10.7270/Q2S184D5
More data for this
Ligand-Target Pair
Transmembrane domain-containing protein TMIGD3


(Homo sapiens (Human))		BDBM50163874
PNG
(CHEMBL3800048)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(C)nc(nc12)C#Cc1ccccc1
Show InChI InChI=1S/C22H21N5O3/c1-12-16-20(26-15(25-12)9-8-13-6-4-3-5-7-13)27(11-24-16)17-14-10-22(14,21(30)23-2)19(29)18(17)28/h3-7,11,14,17-19,28-29H,10H2,1-2H3,(H,23,30)/t14-,17-,18+,19+,22+/m1/s1
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n/an/an/an/a 3.20n/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation p...

J Med Chem 59: 3249-63 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01998
BindingDB Entry DOI: 10.7270/Q2WQ05PZ
More data for this
Ligand-Target Pair
Transmembrane domain-containing protein TMIGD3


(Homo sapiens (Human))		BDBM50163878
PNG
(CHEMBL3799738)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2cnc(nc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C19H16ClN5O3S/c1-21-18(28)19-6-10(19)14(15(26)16(19)27)25-8-23-11-7-22-13(24-17(11)25)5-3-9-2-4-12(20)29-9/h2,4,7-8,10,14-16,26-27H,6H2,1H3,(H,21,28)/t10-,14-,15+,16+,19+/m1/s1
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n/an/an/an/a 27n/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation p...

J Med Chem 59: 3249-63 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01998
BindingDB Entry DOI: 10.7270/Q2WQ05PZ
More data for this
Ligand-Target Pair
Transmembrane domain-containing protein TMIGD3


(Homo sapiens (Human))		BDBM50163884
PNG
(CHEMBL3798200)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(C)nc(nc12)C#Cc1ccc(Cl)s1
Show InChI InChI=1S/C20H18ClN5O3S/c1-9-14-18(25-13(24-9)6-4-10-3-5-12(21)30-10)26(8-23-14)15-11-7-20(11,19(29)22-2)17(28)16(15)27/h3,5,8,11,15-17,27-28H,7H2,1-2H3,(H,22,29)/t11-,15-,16+,17+,20+/m1/s1
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n/an/an/an/a 13n/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation p...

J Med Chem 59: 3249-63 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01998
BindingDB Entry DOI: 10.7270/Q2WQ05PZ
More data for this
Ligand-Target Pair
Adenosine A3 receptor


(Mus musculus)		BDBM50163874
PNG
(CHEMBL3800048)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(C)nc(nc12)C#Cc1ccccc1
Show InChI InChI=1S/C22H21N5O3/c1-12-16-20(26-15(25-12)9-8-13-6-4-3-5-7-13)27(11-24-16)17-14-10-22(14,21(30)23-2)19(29)18(17)28/h3-7,11,14,17-19,28-29H,10H2,1-2H3,(H,23,30)/t14-,17-,18+,19+,22+/m1/s1
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n/an/an/an/a 20n/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Agonist activity at mouse adenosine A3 receptor expressed in HEK293 cell membranes assessed as inhibition of forskolin-stimulated cAMP accumulation p...

J Med Chem 59: 3249-63 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01998
BindingDB Entry DOI: 10.7270/Q2WQ05PZ
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50257381
PNG
(CHEMBL493109 | ethyl 2-(4-(3,4-dimethoxybenzylamin...)
Show SMILES CCOC(=O)c1sc(Nc2nc(NCc3ccc(OC)c(OC)c3)cc(n2)N2CCNCC2)nc1C
Show InChI InChI=1S/C24H31N7O4S/c1-5-35-22(32)21-15(2)27-24(36-21)30-23-28-19(13-20(29-23)31-10-8-25-9-11-31)26-14-16-6-7-17(33-3)18(12-16)34-4/h6-7,12-13,25H,5,8-11,14H2,1-4H3,(H2,26,27,28,29,30)
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n/an/a 320n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of PDE5

Bioorg Med Chem Lett 19: 1935-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.060
BindingDB Entry DOI: 10.7270/Q2TM7B02
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50163886
PNG
(CHEMBL3800588)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC3=O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]2CCCN2C1=O)C(C)C
Show InChI InChI=1S/C185H276N52O44S7/c1-13-99(10)148-182(281)237-70-37-56-140(237)177(276)223-131(83-145(247)248)166(265)220-126(77-105-44-32-43-104-42-20-21-45-109(104)105)161(260)221-130(82-144(245)246)165(264)210-116(51-27-31-65-189)157(256)227-136-91-286-284-89-134(170(269)212-114(49-25-29-63-187)154(253)218-125(76-103-57-59-108(240)60-58-103)168(267)233-146(97(6)7)178(277)215-121(150(192)249)74-101-38-16-14-17-39-101)229-162(261)127(78-106-84-203-112-47-23-22-46-110(106)112)219-155(254)113(48-24-28-62-186)209-163(262)128(79-107-85-199-94-205-107)224-180(279)149(100(11)239)235-159(258)118(53-34-67-201-184(195)196)211-169(268)132(87-238)225-173(272)137-92-287-288-93-138(175(274)234-148)228-156(255)115(50-26-30-64-188)207-153(252)117(52-33-66-200-183(193)194)208-158(257)119(61-71-282-12)213-160(259)124(75-102-40-18-15-19-41-102)206-142(242)86-204-152(251)122(72-95(2)3)216-172(271)133(226-151(250)111(190)80-143(243)244)88-283-285-90-135(230-174(136)273)171(270)214-120(54-35-68-202-185(197)198)181(280)236-69-36-55-139(236)176(275)222-129(81-141(191)241)164(263)217-123(73-96(4)5)167(266)232-147(98(8)9)179(278)231-137/h14-23,32,38-47,57-60,84-85,94-100,111,113-140,146-149,203,238-240H,13,24-31,33-37,48-56,61-83,86-93,186-190H2,1-12H3,(H2,191,241)(H2,192,249)(H,199,205)(H,204,251)(H,206,242)(H,207,252)(H,208,257)(H,209,262)(H,210,264)(H,211,268)(H,212,269)(H,213,259)(H,214,270)(H,215,277)(H,216,271)(H,217,263)(H,218,253)(H,219,254)(H,220,265)(H,221,260)(H,222,275)(H,223,276)(H,224,279)(H,225,272)(H,226,250)(H,227,256)(H,228,255)(H,229,261)(H,230,273)(H,231,278)(H,232,266)(H,233,267)(H,234,274)(H,235,258)(H,243,244)(H,245,246)(H,247,248)(H4,193,194,200)(H4,195,196,201)(H4,197,198,202)/t99-,100+,111-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,146-,147-,148-,149-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell patch clamp electrophysiology method

J Med Chem 59: 2704-17 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01947
BindingDB Entry DOI: 10.7270/Q2S184D5
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50257383
PNG
(CHEMBL493723 | ethyl 4-methyl-2-(4-(methyl(3,4,5-t...)
Show SMILES CCOC(=O)c1sc(Nc2nc(cc(n2)N2CCN(C)CC2)N(C)Cc2cc(OC)c(OC)c(OC)c2)nc1C
Show InChI InChI=1S/C27H37N7O5S/c1-8-39-25(35)24-17(2)28-27(40-24)31-26-29-21(15-22(30-26)34-11-9-32(3)10-12-34)33(4)16-18-13-19(36-5)23(38-7)20(14-18)37-6/h13-15H,8-12,16H2,1-7H3,(H,28,29,30,31)
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n/an/a 5.20E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of PDE5

Bioorg Med Chem Lett 19: 1935-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.060
BindingDB Entry DOI: 10.7270/Q2TM7B02
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50257382
PNG
(CHEMBL493514 | ethyl 4-methyl-2-(4-(methyl(3,4,5-t...)
Show SMILES CCOC(=O)c1sc(Nc2nc(cc(n2)N2CCNCC2)N(C)Cc2cc(OC)c(OC)c(OC)c2)nc1C
Show InChI InChI=1S/C26H35N7O5S/c1-7-38-24(34)23-16(2)28-26(39-23)31-25-29-20(14-21(30-25)33-10-8-27-9-11-33)32(3)15-17-12-18(35-4)22(37-6)19(13-17)36-5/h12-14,27H,7-11,15H2,1-6H3,(H,28,29,30,31)
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n/an/a 7.60E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of PDE5

Bioorg Med Chem Lett 19: 1935-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.060
BindingDB Entry DOI: 10.7270/Q2TM7B02
More data for this
Ligand-Target Pair