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7 similar compounds to monomer 50163874

Compile data set for download or QSAR
Wt: 477.5
BDBM50257322		Wt: 532.6
BDBM50257323		Wt: 429.8
BDBM50163878		Wt: 409.3
BDBM50163879		Wt: 318.3
BDBM50163880
Wt: 459.9
BDBM50163877		Wt: 837.8
BDBM50256837

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 10 hits for monomerid = 50257322,50257323,50163878,50163879,50163880,50163877,50256837   
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))		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
Adenosine receptor A3


(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))		BDBM50163880
PNG
(CHEMBL3800202)
Show SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2cnc(NC)nc12
Show InChI InChI=1S/C14H18N6O3/c1-15-12(23)14-3-6(14)8(9(21)10(14)22)20-5-18-7-4-17-13(16-2)19-11(7)20/h4-6,8-10,21-22H,3H2,1-2H3,(H,15,23)(H,16,17,19)/t6-,8-,9+,10+,14+/m1/s1
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 604n/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))		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 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
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
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))		BDBM50256837
PNG
(CHEMBL4095504)
Show SMILES CCOS(=O)(=O)\C=C\c1ccc(OCc2ccc(COc3ccc(\C=C\S(=O)(=O)OCC)cc3)c(c2)C(=O)Nc2ccc(Oc3ccccc3C(F)(F)F)cc2)cc1
Show InChI InChI=1S/C42H38F3NO10S2/c1-3-54-57(48,49)25-23-30-10-17-35(18-11-30)52-28-32-9-14-33(29-53-36-19-12-31(13-20-36)24-26-58(50,51)55-4-2)38(27-32)41(47)46-34-15-21-37(22-16-34)56-40-8-6-5-7-39(40)42(43,44)45/h5-27H,3-4,28-29H2,1-2H3,(H,46,47)/b25-23+,26-24+
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n/an/a 870n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of recombinant PTP1B (unknown origin) expressed in Escherichia coli using pNPP as substrate measured after 30 mins

Bioorg Med Chem Lett 27: 2166-2170 (2017)


BindingDB Entry DOI: 10.7270/Q2FR0024
More data for this
Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))		BDBM50257323
PNG
(CHEMBL493552 | ethyl 4-methyl-2-(4-(piperazin-1-yl...)
Show SMILES CCOC(=O)c1sc(Nc2nc(NCc3ccc(cc3)S(N)(=O)=O)cc(n2)N2CCNCC2)nc1C
Show InChI InChI=1S/C22H28N8O4S2/c1-3-34-20(31)19-14(2)26-22(35-19)29-21-27-17(12-18(28-21)30-10-8-24-9-11-30)25-13-15-4-6-16(7-5-15)36(23,32)33/h4-7,12,24H,3,8-11,13H2,1-2H3,(H2,23,32,33)(H2,25,26,27,28,29)
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n/an/a 72n/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))		BDBM50257322
PNG
(CHEMBL522338 | ethyl 4-methyl-2-(4-(methylamino)-6...)
Show SMILES CCOC(=O)c1sc(Nc2nc(NC)cc(NCc3ccc(cc3)S(N)(=O)=O)n2)nc1C
Show InChI InChI=1S/C19H23N7O4S2/c1-4-30-17(27)16-11(2)23-19(31-16)26-18-24-14(21-3)9-15(25-18)22-10-12-5-7-13(8-6-12)32(20,28)29/h5-9H,4,10H2,1-3H3,(H2,20,28,29)(H3,21,22,23,24,25,26)
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n/an/a 65n/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