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Compile Data Set for Download or QSAR

Found 712 hits with Last Name = 'ruggeri' and Initial = 'rb'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50133601
PNG
(CHEMBL3633251)
Show SMILES COc1ccc(c(OC)c1)-c1cc(=O)[nH]c(=S)n1CCO
Show InChI InChI=1S/C14H16N2O4S/c1-19-9-3-4-10(12(7-9)20-2)11-8-13(18)15-14(21)16(11)5-6-17/h3-4,7-8,17H,5-6H2,1-2H3,(H,15,18,21)
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151n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of peroxidase activity of MPO isolated from human polynuclear leukocytes using Amplex Red as substrate assessed as formation of resorufin ...


J Med Chem 58: 8513-28 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00963
BindingDB Entry DOI: 10.7270/Q2SQ926X
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50133602
PNG
(CHEMBL3633250)
Show SMILES COc1ccc(c(OC)c1)-c1cc(=O)[nH]c(=S)n1CCN
Show InChI InChI=1S/C14H17N3O3S/c1-19-9-3-4-10(12(7-9)20-2)11-8-13(18)16-14(21)17(11)6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18,21)
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174n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of peroxidase activity of MPO isolated from human polynuclear leukocytes using Amplex Red as substrate assessed as formation of resorufin ...


J Med Chem 58: 8513-28 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00963
BindingDB Entry DOI: 10.7270/Q2SQ926X
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50133595
PNG
(CHEMBL3633460)
Show SMILES COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O
Show InChI InChI=1S/C13H12ClN3O3S/c1-20-10-3-2-7(14)4-8(10)9-5-12(19)16-13(21)17(9)6-11(15)18/h2-5H,6H2,1H3,(H2,15,18)(H,16,19,21)
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316n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of peroxidase activity of MPO isolated from human polynuclear leukocytes using Amplex Red as substrate assessed as formation of resorufin ...


J Med Chem 58: 8513-28 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00963
BindingDB Entry DOI: 10.7270/Q2SQ926X
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50133596
PNG
(CHEMBL3633459)
Show SMILES COc1ccc(OC)c(c1)-c1cc(=O)[nH]c(=S)n1CC(N)=O
Show InChI InChI=1S/C14H15N3O4S/c1-20-8-3-4-11(21-2)9(5-8)10-6-13(19)16-14(22)17(10)7-12(15)18/h3-6H,7H2,1-2H3,(H2,15,18)(H,16,19,22)
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347n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of peroxidase activity of MPO isolated from human polynuclear leukocytes using Amplex Red as substrate assessed as formation of resorufin ...


J Med Chem 58: 8513-28 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00963
BindingDB Entry DOI: 10.7270/Q2SQ926X
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50133603
PNG
(CHEMBL3633248)
Show SMILES COc1ccc(c(OC)c1)-c1cc(=O)[nH]c(=S)n1CC(N)=O
Show InChI InChI=1S/C14H15N3O4S/c1-20-8-3-4-9(11(5-8)21-2)10-6-13(19)16-14(22)17(10)7-12(15)18/h3-6H,7H2,1-2H3,(H2,15,18)(H,16,19,22)
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372n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of peroxidase activity of MPO isolated from human polynuclear leukocytes using Amplex Red as substrate assessed as formation of resorufin ...


J Med Chem 58: 8513-28 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00963
BindingDB Entry DOI: 10.7270/Q2SQ926X
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM119872
PNG
(3‐(2‐ethoxypropyl)‐2‐sulfa...)
Show SMILES CCOC(C)Cn1c2nc[nH]c2c(=O)[nH]c1=S
Show InChI InChI=1S/C10H14N4O2S/c1-3-16-6(2)4-14-8-7(11-5-12-8)9(15)13-10(14)17/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,15,17)
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413n/an/an/an/an/an/a7.4n/a



Pfizer Inc



Assay Description
Assay mixtures (100 µL) contained 50 mM NaPi (pH 7.4), 150 mM NaCl, 1 mM DTPA, 2% DMSO, the indicated concentrations of H2O2, and Amplex Red. Th...


Biochemistry 52: 9187-201 (2013)


Article DOI: 10.1021/bi401354d
BindingDB Entry DOI: 10.7270/Q2K35SBT
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM119874
PNG
(3‐[(2S)‐2‐ethoxypropyl]‐2&...)
Show SMILES CCO[C@@H](C)Cn1c2nc[nH]c2c(=O)[nH]c1=S
Show InChI InChI=1S/C10H14N4O2S/c1-3-16-6(2)4-14-8-7(11-5-12-8)9(15)13-10(14)17/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,15,17)/t6-/m0/s1
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429n/an/an/an/an/an/a7.4n/a



Pfizer Inc



Assay Description
Assay mixtures (100 µL) contained 50 mM NaPi (pH 7.4), 150 mM NaCl, 1 mM DTPA, 2% DMSO, the indicated concentrations of H2O2, and Amplex Red. Th...


Biochemistry 52: 9187-201 (2013)


Article DOI: 10.1021/bi401354d
BindingDB Entry DOI: 10.7270/Q2K35SBT
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50133600
PNG
(CHEMBL3633457)
Show SMILES COc1ccc(c(OC)c1)-c1cc(=O)[nH]c(=S)n1CCOC(C)C
Show InChI InChI=1S/C17H22N2O4S/c1-11(2)23-8-7-19-14(10-16(20)18-17(19)24)13-6-5-12(21-3)9-15(13)22-4/h5-6,9-11H,7-8H2,1-4H3,(H,18,20,24)
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501n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of peroxidase activity of MPO isolated from human polynuclear leukocytes using Amplex Red as substrate assessed as formation of resorufin ...


J Med Chem 58: 8513-28 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00963
BindingDB Entry DOI: 10.7270/Q2SQ926X
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM119873
PNG
(3‐[(2R)‐2‐ethoxypropyl]‐2&...)
Show SMILES CCO[C@H](C)Cn1c2nc[nH]c2c(=O)[nH]c1=S
Show InChI InChI=1S/C10H14N4O2S/c1-3-16-6(2)4-14-8-7(11-5-12-8)9(15)13-10(14)17/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,15,17)/t6-/m1/s1
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546n/an/an/an/an/an/a7.4n/a



Pfizer Inc



Assay Description
Assay mixtures (100 µL) contained 50 mM NaPi (pH 7.4), 150 mM NaCl, 1 mM DTPA, 2% DMSO, the indicated concentrations of H2O2, and Amplex Red. Th...


Biochemistry 52: 9187-201 (2013)


Article DOI: 10.1021/bi401354d
BindingDB Entry DOI: 10.7270/Q2K35SBT
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50507312
PNG
(CHEMBL4525277)
Show SMILES Cc1ccc2c(noc2c1)N1CCN(CC1)C(=O)N([C@@H]1CCCNC1)c1nccc2ccccc12
Show InChI InChI=1S/C27H30N6O2/c1-19-8-9-23-24(17-19)35-30-26(23)31-13-15-32(16-14-31)27(34)33(21-6-4-11-28-18-21)25-22-7-3-2-5-20(22)10-12-29-25/h2-3,5,7-10,12,17,21,28H,4,6,11,13-16,18H2,1H3/t21-/m1/s1
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1.20E+3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human ERG by dofetilide fluorescence polarization binding assay


Bioorg Med Chem Lett 28: 3685-3688 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.029
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50275437
PNG
(CHEMBL4129620)
Show SMILES O=C(N([C@@H]1CCCNC1)c1nccc2ccccc12)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C27H25N3O/c31-27(23-14-12-21(13-15-23)20-7-2-1-3-8-20)30(24-10-6-17-28-19-24)26-25-11-5-4-9-22(25)16-18-29-26/h1-5,7-9,11-16,18,24,28H,6,10,17,19H2/t24-/m1/s1
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2.20E+3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human ERG by dofetilide fluorescence polarization binding assay


Bioorg Med Chem Lett 28: 3685-3688 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.029
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50507304
PNG
(CHEMBL4534859)
Show SMILES O=C(N([C@@H]1CCCNC1)c1nccc2ccccc12)N1CCC(CC1)c1ccccc1
Show InChI InChI=1S/C26H30N4O/c31-26(29-17-13-21(14-18-29)20-7-2-1-3-8-20)30(23-10-6-15-27-19-23)25-24-11-5-4-9-22(24)12-16-28-25/h1-5,7-9,11-12,16,21,23,27H,6,10,13-15,17-19H2/t23-/m1/s1
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4.10E+3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human ERG by dofetilide fluorescence polarization binding assay


Bioorg Med Chem Lett 28: 3685-3688 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.029
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50507305
PNG
(CHEMBL4560206)
Show SMILES Cn1ccc2ccnc(N([C@@H]3CCCNC3)C(=O)N3CCC(CC3)c3ccccc3)c12
Show InChI InChI=1S/C25H31N5O/c1-28-15-10-21-9-14-27-24(23(21)28)30(22-8-5-13-26-18-22)25(31)29-16-11-20(12-17-29)19-6-3-2-4-7-19/h2-4,6-7,9-10,14-15,20,22,26H,5,8,11-13,16-18H2,1H3/t22-/m1/s1
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5.70E+3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human ERG by dofetilide fluorescence polarization binding assay


Bioorg Med Chem Lett 28: 3685-3688 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.029
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50507313
PNG
(CHEMBL4533299)
Show SMILES Cc1cnc2n(nnc2c1)-c1ccc(CCC(=O)N([C@@H]2CCCNC2)c2ncccc2Cl)nc1
Show InChI InChI=1S/C24H25ClN8O/c1-16-12-21-24(29-13-16)33(31-30-21)19-8-6-17(28-15-19)7-9-22(34)32(18-4-2-10-26-14-18)23-20(25)5-3-11-27-23/h3,5-6,8,11-13,15,18,26H,2,4,7,9-10,14H2,1H3/t18-/m1/s1
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5.90E+3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human ERG by dofetilide fluorescence polarization binding assay


Bioorg Med Chem Lett 28: 3685-3688 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.029
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50507307
PNG
(CHEMBL4456204)
Show SMILES O=C(N([C@@H]1CCCNC1)c1nccc2ccccc12)N1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C25H29N5O/c31-25(29-17-15-28(16-18-29)21-8-2-1-3-9-21)30(22-10-6-13-26-19-22)24-23-11-5-4-7-20(23)12-14-27-24/h1-5,7-9,11-12,14,22,26H,6,10,13,15-19H2/t22-/m1/s1
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9.20E+3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human ERG by dofetilide fluorescence polarization binding assay


Bioorg Med Chem Lett 28: 3685-3688 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.029
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50507306
PNG
(CHEMBL4527910)
Show SMILES Cc1cccnc1N([C@@H]1CCCNC1)C(=O)N1CCC(CC1)c1ccccc1F
Show InChI InChI=1S/C23H29FN4O/c1-17-6-4-13-26-22(17)28(19-7-5-12-25-16-19)23(29)27-14-10-18(11-15-27)20-8-2-3-9-21(20)24/h2-4,6,8-9,13,18-19,25H,5,7,10-12,14-16H2,1H3/t19-/m1/s1
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9.80E+3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human ERG by dofetilide fluorescence polarization binding assay


Bioorg Med Chem Lett 28: 3685-3688 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.029
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50275436
PNG
(CHEMBL4128250)
Show SMILES COc1ccc(CCC(=O)N([C@@H]2CCCNC2)c2nccc3ccccc23)cc1
Show InChI InChI=1S/C24H27N3O2/c1-29-21-11-8-18(9-12-21)10-13-23(28)27(20-6-4-15-25-17-20)24-22-7-3-2-5-19(22)14-16-26-24/h2-3,5,7-9,11-12,14,16,20,25H,4,6,10,13,15,17H2,1H3/t20-/m1/s1
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1.30E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human ERG by dofetilide fluorescence polarization binding assay


Bioorg Med Chem Lett 28: 3685-3688 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.029
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50507311
PNG
(CHEMBL4446635)
Show SMILES Clc1cccnc1N([C@@H]1CCCNC1)C(=O)N1CCC(CC1)c1ccccc1
Show InChI InChI=1S/C22H27ClN4O/c23-20-9-5-13-25-21(20)27(19-8-4-12-24-16-19)22(28)26-14-10-18(11-15-26)17-6-2-1-3-7-17/h1-3,5-7,9,13,18-19,24H,4,8,10-12,14-16H2/t19-/m1/s1
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1.43E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human ERG by dofetilide fluorescence polarization binding assay


Bioorg Med Chem Lett 28: 3685-3688 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.029
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50507310
PNG
(CHEMBL4574496)
Show SMILES Clc1cccnc1N([C@@H]1CCCNC1)C(=O)CCc1ccc(cc1)-n1nnc2cccnc12
Show InChI InChI=1S/C24H24ClN7O/c25-20-5-2-14-27-23(20)31(19-4-1-13-26-16-19)22(33)12-9-17-7-10-18(11-8-17)32-24-21(29-30-32)6-3-15-28-24/h2-3,5-8,10-11,14-15,19,26H,1,4,9,12-13,16H2/t19-/m1/s1
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1.81E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human ERG by dofetilide fluorescence polarization binding assay


Bioorg Med Chem Lett 28: 3685-3688 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.029
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50507303
PNG
(CHEMBL4469712)
Show SMILES Cc1nccnc1N([C@@H]1CCCNC1)C(=O)N1CCC(CC1)c1ccccc1
Show InChI InChI=1S/C22H29N5O/c1-17-21(25-13-12-24-17)27(20-8-5-11-23-16-20)22(28)26-14-9-19(10-15-26)18-6-3-2-4-7-18/h2-4,6-7,12-13,19-20,23H,5,8-11,14-16H2,1H3/t20-/m1/s1
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2.48E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human ERG by dofetilide fluorescence polarization binding assay


Bioorg Med Chem Lett 28: 3685-3688 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.029
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50507309
PNG
(CHEMBL4566239)
Show SMILES Cc1cccnc1N([C@@H]1CCCNC1)C(=O)N1CCC(CC1)c1ccccc1
Show InChI InChI=1S/C23H30N4O/c1-18-7-5-14-25-22(18)27(21-10-6-13-24-17-21)23(28)26-15-11-20(12-16-26)19-8-3-2-4-9-19/h2-5,7-9,14,20-21,24H,6,10-13,15-17H2,1H3/t21-/m1/s1
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>2.50E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human ERG by dofetilide fluorescence polarization binding assay


Bioorg Med Chem Lett 28: 3685-3688 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.029
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50507308
PNG
(CHEMBL4554909)
Show SMILES Cc1cccnc1N([C@@H]1CCCNC1)C(=O)N1CCC(CC1)c1cnn2cccnc12
Show InChI InChI=1S/C23H29N7O/c1-17-5-2-10-25-21(17)30(19-6-3-9-24-15-19)23(31)28-13-7-18(8-14-28)20-16-27-29-12-4-11-26-22(20)29/h2,4-5,10-12,16,18-19,24H,3,6-9,13-15H2,1H3/t19-/m1/s1
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>4.00E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human ERG by dofetilide fluorescence polarization binding assay


Bioorg Med Chem Lett 28: 3685-3688 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.029
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 1


(Homo sapiens (Human))
BDBM50097898
PNG
(CHEMBL355862 | N-(5-Cyclopropyl-1-quinolin-5-yl-1H...)
Show SMILES NC(=N)NC(=O)c1cnn(c1C1CC1)-c1cccc2ncccc12
Show InChI InChI=1S/C17H16N6O/c18-17(19)22-16(24)12-9-21-23(15(12)10-6-7-10)14-5-1-4-13-11(14)3-2-8-20-13/h1-5,8-10H,6-7H2,(H4,18,19,22,24)
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n/an/a 59n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit NHE-1 mediated intracellular maximal pH recovery by 50%


Bioorg Med Chem Lett 11: 803-7 (2001)


Article DOI: 10.1016/s0960-894x(01)00059-2
BindingDB Entry DOI: 10.7270/Q2TM79CK
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 1


(Homo sapiens (Human))
BDBM50058715
PNG
(CHEMBL64360 | EMD-96785 | ENIPORIDE | N-(5-Methane...)
Show SMILES Cc1cc(c(cc1C(=O)NC(N)=N)S(C)(=O)=O)-n1cccc1
Show InChI InChI=1S/C14H16N4O3S/c1-9-7-11(18-5-3-4-6-18)12(22(2,20)21)8-10(9)13(19)17-14(15)16/h3-8H,1-2H3,(H4,15,16,17,19)
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n/an/a 140n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit NHE-1 mediated intracellular maximal pH recovery by 50%


Bioorg Med Chem Lett 11: 803-7 (2001)


Article DOI: 10.1016/s0960-894x(01)00059-2
BindingDB Entry DOI: 10.7270/Q2TM79CK
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 1


(Homo sapiens (Human))
BDBM50097896
PNG
(CHEMBL354137 | N-(5-Cyclopropyl-1-naphthalen-1-yl-...)
Show SMILES NC(=N)NC(=O)c1cnn(c1C1CC1)-c1cccc2ccccc12
Show InChI InChI=1S/C18H17N5O/c19-18(20)22-17(24)14-10-21-23(16(14)12-8-9-12)15-7-3-5-11-4-1-2-6-13(11)15/h1-7,10,12H,8-9H2,(H4,19,20,22,24)
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n/an/a 160n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit NHE-1 mediated intracellular maximal pH recovery by 50%


Bioorg Med Chem Lett 11: 803-7 (2001)


Article DOI: 10.1016/s0960-894x(01)00059-2
BindingDB Entry DOI: 10.7270/Q2TM79CK
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 1


(Homo sapiens (Human))
BDBM50097895
PNG
(CHEMBL355071 | N-(5-Cyclopropyl-1-phenyl-1H-pyrazo...)
Show SMILES NC(=N)NC(=O)c1cnn(c1C1CC1)-c1ccccc1
Show InChI InChI=1S/C14H15N5O/c15-14(16)18-13(20)11-8-17-19(12(11)9-6-7-9)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H4,15,16,18,20)
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n/an/a 350n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit NHE-1 mediated intracellular maximal pH recovery by 50%


Bioorg Med Chem Lett 11: 803-7 (2001)


Article DOI: 10.1016/s0960-894x(01)00059-2
BindingDB Entry DOI: 10.7270/Q2TM79CK
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50133602
PNG
(CHEMBL3633250)
Show SMILES COc1ccc(c(OC)c1)-c1cc(=O)[nH]c(=S)n1CCN
Show InChI InChI=1S/C14H17N3O3S/c1-19-9-3-4-10(12(7-9)20-2)11-8-13(18)16-14(21)17(11)6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18,21)
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n/an/a 500n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Irreversible inhibition of MPO in LPS-stimulated human whole blood after 4 hrs by Amplex Red/H2O2-based fluorescence plate reader analysis


J Med Chem 58: 8513-28 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00963
BindingDB Entry DOI: 10.7270/Q2SQ926X
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 1


(Homo sapiens (Human))
BDBM50058759
PNG
(CHEMBL436559 | CHEMBL462831 | Cariporide | N-(4-Is...)
Show SMILES CC(C)c1ccc(cc1S(C)(=O)=O)C(=O)NC(N)=N
Show InChI InChI=1S/C12H17N3O3S/c1-7(2)9-5-4-8(11(16)15-12(13)14)6-10(9)19(3,17)18/h4-7H,1-3H3,(H4,13,14,15,16)
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n/an/a 560n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit NHE-1 mediated intracellular maximal pH recovery by 50%


Bioorg Med Chem Lett 11: 803-7 (2001)


Article DOI: 10.1016/s0960-894x(01)00059-2
BindingDB Entry DOI: 10.7270/Q2TM79CK
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50133604
PNG
(CHEMBL3633249)
Show SMILES COc1ccc(c(OC)c1)-c1cc(=O)[nH]c(=S)n1CC(=O)NCCN
Show InChI InChI=1S/C16H20N4O4S/c1-23-10-3-4-11(13(7-10)24-2)12-8-14(21)19-16(25)20(12)9-15(22)18-6-5-17/h3-4,7-8H,5-6,9,17H2,1-2H3,(H,18,22)(H,19,21,25)
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n/an/a 600n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Irreversible inhibition of MPO in LPS-stimulated human whole blood after 4 hrs by Amplex Red/H2O2-based fluorescence plate reader analysis


J Med Chem 58: 8513-28 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00963
BindingDB Entry DOI: 10.7270/Q2SQ926X
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 1


(Homo sapiens (Human))
BDBM50097897
PNG
(CHEMBL352933 | N-(5-Methyl-1-phenyl-1H-pyrazole-4-...)
Show SMILES Cc1c(cnn1-c1ccccc1)C(=O)NC(N)=N
Show InChI InChI=1S/C12H13N5O/c1-8-10(11(18)16-12(13)14)7-15-17(8)9-5-3-2-4-6-9/h2-7H,1H3,(H4,13,14,16,18)
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n/an/a 830n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit NHE-1 mediated intracellular maximal pH recovery by 50%


Bioorg Med Chem Lett 11: 803-7 (2001)


Article DOI: 10.1016/s0960-894x(01)00059-2
BindingDB Entry DOI: 10.7270/Q2TM79CK
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 1


(Homo sapiens (Human))
BDBM50097899
PNG
(CHEMBL167495 | N-(5-Methyl-1-quinolin-5-yl-1H-pyra...)
Show SMILES Cc1c(cnn1-c1cccc2ncccc12)C(=O)NC(N)=N
Show InChI InChI=1S/C15H14N6O/c1-9-11(14(22)20-15(16)17)8-19-21(9)13-6-2-5-12-10(13)4-3-7-18-12/h2-8H,1H3,(H4,16,17,20,22)
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n/an/a 860n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
In vitro concentration required to inhibit NHE-1 mediated intracellular maximal pH recovery by 50%


Bioorg Med Chem Lett 11: 803-7 (2001)


Article DOI: 10.1016/s0960-894x(01)00059-2
BindingDB Entry DOI: 10.7270/Q2TM79CK
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50133596
PNG
(CHEMBL3633459)
Show SMILES COc1ccc(OC)c(c1)-c1cc(=O)[nH]c(=S)n1CC(N)=O
Show InChI InChI=1S/C14H15N3O4S/c1-20-8-3-4-11(21-2)9(5-8)10-6-13(19)16-14(22)17(10)7-12(15)18/h3-6H,7H2,1-2H3,(H2,15,18)(H,16,19,22)
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n/an/a 1.50E+3n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Irreversible inhibition of MPO in LPS-stimulated human whole blood after 4 hrs by Amplex Red/H2O2-based fluorescence plate reader analysis


J Med Chem 58: 8513-28 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00963
BindingDB Entry DOI: 10.7270/Q2SQ926X
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50133595
PNG
(CHEMBL3633460)
Show SMILES COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O
Show InChI InChI=1S/C13H12ClN3O3S/c1-20-10-3-2-7(14)4-8(10)9-5-12(19)16-13(21)17(9)6-11(15)18/h2-5H,6H2,1H3,(H2,15,18)(H,16,19,21)
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n/an/a 1.90E+3n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Irreversible inhibition of MPO in LPS-stimulated human whole blood after 4 hrs by Amplex Red/H2O2-based fluorescence plate reader analysis


J Med Chem 58: 8513-28 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00963
BindingDB Entry DOI: 10.7270/Q2SQ926X
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50133601
PNG
(CHEMBL3633251)
Show SMILES COc1ccc(c(OC)c1)-c1cc(=O)[nH]c(=S)n1CCO
Show InChI InChI=1S/C14H16N2O4S/c1-19-9-3-4-10(12(7-9)20-2)11-8-13(18)15-14(21)16(11)5-6-17/h3-4,7-8,17H,5-6H2,1-2H3,(H,15,18,21)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Irreversible inhibition of MPO in LPS-stimulated human whole blood after 4 hrs by Amplex Red/H2O2-based fluorescence plate reader analysis


J Med Chem 58: 8513-28 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00963
BindingDB Entry DOI: 10.7270/Q2SQ926X
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50133603
PNG
(CHEMBL3633248)
Show SMILES COc1ccc(c(OC)c1)-c1cc(=O)[nH]c(=S)n1CC(N)=O
Show InChI InChI=1S/C14H15N3O4S/c1-20-8-3-4-9(11(5-8)21-2)10-6-13(19)16-14(22)17(10)7-12(15)18/h3-6H,7H2,1-2H3,(H2,15,18)(H,16,19,22)
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n/an/a 2.60E+3n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Irreversible inhibition of MPO in LPS-stimulated human whole blood after 4 hrs by Amplex Red/H2O2-based fluorescence plate reader analysis


J Med Chem 58: 8513-28 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00963
BindingDB Entry DOI: 10.7270/Q2SQ926X
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50133597
PNG
(CHEBI:8502 | PROPYLTHIOURACIL | Propacil | Propylt...)
Show SMILES CCCc1cc(=O)[nH]c(=S)[nH]1
Show InChI InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)
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n/an/a 2.81E+3n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of peroxidase activity of MPO isolated from human polynuclear leukocytes using Amplex Red as substrate assessed as formation of resorufin ...


J Med Chem 58: 8513-28 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00963
BindingDB Entry DOI: 10.7270/Q2SQ926X
More data for this
Ligand-Target Pair
Thyroid peroxidase (TPO)


(Homo sapiens (Human))
BDBM50133597
PNG
(CHEBI:8502 | PROPYLTHIOURACIL | Propacil | Propylt...)
Show SMILES CCCc1cc(=O)[nH]c(=S)[nH]1
Show InChI InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)
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n/an/a 3.38E+3n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of TPO (unknown origin) using Amplex Red as substrate assessed as formation of resorufin measured every 20 secs by spectrophotometric anal...


J Med Chem 58: 8513-28 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00963
BindingDB Entry DOI: 10.7270/Q2SQ926X
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 2


(Homo sapiens (Human))
BDBM50097897
PNG
(CHEMBL352933 | N-(5-Methyl-1-phenyl-1H-pyrazole-4-...)
Show SMILES Cc1c(cnn1-c1ccccc1)C(=O)NC(N)=N
Show InChI InChI=1S/C12H13N5O/c1-8-10(11(18)16-12(13)14)7-15-17(8)9-5-3-2-4-6-9/h2-7H,1H3,(H4,13,14,16,18)
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n/an/a 3.90E+3n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
In vitro concentration of compound required to inhibit NHE-2 mediated intracellular maximal pH recovery by 50%


Bioorg Med Chem Lett 11: 803-7 (2001)


Article DOI: 10.1016/s0960-894x(01)00059-2
BindingDB Entry DOI: 10.7270/Q2TM79CK
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50133597
PNG
(CHEBI:8502 | PROPYLTHIOURACIL | Propacil | Propylt...)
Show SMILES CCCc1cc(=O)[nH]c(=S)[nH]1
Show InChI InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)
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n/an/a 5.70E+3n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Irreversible inhibition of MPO in LPS-stimulated human whole blood after 4 hrs by Amplex Red/H2O2-based fluorescence plate reader analysis


J Med Chem 58: 8513-28 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00963
BindingDB Entry DOI: 10.7270/Q2SQ926X
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50133598
PNG
(CHEMBL3633458)
Show SMILES COc1ccccc1-c1cc(=O)[nH]c(=S)[nH]1
Show InChI InChI=1S/C11H10N2O2S/c1-15-9-5-3-2-4-7(9)8-6-10(14)13-11(16)12-8/h2-6H,1H3,(H2,12,13,14,16)
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n/an/a 6.20E+3n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Irreversible inhibition of MPO in LPS-stimulated human whole blood after 4 hrs by Amplex Red/H2O2-based fluorescence plate reader analysis


J Med Chem 58: 8513-28 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00963
BindingDB Entry DOI: 10.7270/Q2SQ926X
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 2


(Homo sapiens (Human))
BDBM50058715
PNG
(CHEMBL64360 | EMD-96785 | ENIPORIDE | N-(5-Methane...)
Show SMILES Cc1cc(c(cc1C(=O)NC(N)=N)S(C)(=O)=O)-n1cccc1
Show InChI InChI=1S/C14H16N4O3S/c1-9-7-11(18-5-3-4-6-18)12(22(2,20)21)8-10(9)13(19)17-14(15)16/h3-8H,1-2H3,(H4,15,16,17,19)
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n/an/a 9.20E+3n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
In vitro concentration of compound required to inhibit NHE-2 mediated intracellular maximal pH recovery by 50%


Bioorg Med Chem Lett 11: 803-7 (2001)


Article DOI: 10.1016/s0960-894x(01)00059-2
BindingDB Entry DOI: 10.7270/Q2TM79CK
More data for this
Ligand-Target Pair
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50133600
PNG
(CHEMBL3633457)
Show SMILES COc1ccc(c(OC)c1)-c1cc(=O)[nH]c(=S)n1CCOC(C)C
Show InChI InChI=1S/C17H22N2O4S/c1-11(2)23-8-7-19-14(10-16(20)18-17(19)24)13-6-5-12(21-3)9-15(13)22-4/h5-6,9-11H,7-8H2,1-4H3,(H,18,20,24)
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n/an/a 1.10E+4n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Irreversible inhibition of MPO in LPS-stimulated human whole blood after 4 hrs by Amplex Red/H2O2-based fluorescence plate reader analysis


J Med Chem 58: 8513-28 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00963
BindingDB Entry DOI: 10.7270/Q2SQ926X
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 2


(Homo sapiens (Human))
BDBM50097898
PNG
(CHEMBL355862 | N-(5-Cyclopropyl-1-quinolin-5-yl-1H...)
Show SMILES NC(=N)NC(=O)c1cnn(c1C1CC1)-c1cccc2ncccc12
Show InChI InChI=1S/C17H16N6O/c18-17(19)22-16(24)12-9-21-23(15(12)10-6-7-10)14-5-1-4-13-11(14)3-2-8-20-13/h1-5,8-10H,6-7H2,(H4,18,19,22,24)
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n/an/a 1.20E+4n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
In vitro concentration of compound required to inhibit NHE-2 mediated intracellular maximal pH recovery by 50%


Bioorg Med Chem Lett 11: 803-7 (2001)


Article DOI: 10.1016/s0960-894x(01)00059-2
BindingDB Entry DOI: 10.7270/Q2TM79CK
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 2


(Homo sapiens (Human))
BDBM50097895
PNG
(CHEMBL355071 | N-(5-Cyclopropyl-1-phenyl-1H-pyrazo...)
Show SMILES NC(=N)NC(=O)c1cnn(c1C1CC1)-c1ccccc1
Show InChI InChI=1S/C14H15N5O/c15-14(16)18-13(20)11-8-17-19(12(11)9-6-7-9)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H4,15,16,18,20)
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n/an/a 1.28E+4n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
In vitro concentration of compound required to inhibit NHE-2 mediated intracellular maximal pH recovery by 50%


Bioorg Med Chem Lett 11: 803-7 (2001)


Article DOI: 10.1016/s0960-894x(01)00059-2
BindingDB Entry DOI: 10.7270/Q2TM79CK
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 2


(Homo sapiens (Human))
BDBM50097896
PNG
(CHEMBL354137 | N-(5-Cyclopropyl-1-naphthalen-1-yl-...)
Show SMILES NC(=N)NC(=O)c1cnn(c1C1CC1)-c1cccc2ccccc12
Show InChI InChI=1S/C18H17N5O/c19-18(20)22-17(24)14-10-21-23(16(14)12-8-9-12)15-7-3-5-11-4-1-2-6-13(11)15/h1-7,10,12H,8-9H2,(H4,19,20,22,24)
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n/an/a 1.63E+4n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
In vitro concentration of compound required to inhibit NHE-2 mediated intracellular maximal pH recovery by 50%


Bioorg Med Chem Lett 11: 803-7 (2001)


Article DOI: 10.1016/s0960-894x(01)00059-2
BindingDB Entry DOI: 10.7270/Q2TM79CK
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 2


(Homo sapiens (Human))
BDBM50058759
PNG
(CHEMBL436559 | CHEMBL462831 | Cariporide | N-(4-Is...)
Show SMILES CC(C)c1ccc(cc1S(C)(=O)=O)C(=O)NC(N)=N
Show InChI InChI=1S/C12H17N3O3S/c1-7(2)9-5-4-8(11(16)15-12(13)14)6-10(9)19(3,17)18/h4-7H,1-3H3,(H4,13,14,15,16)
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n/an/a 2.87E+4n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
In vitro concentration of compound required to inhibit NHE-2 mediated intracellular maximal pH recovery by 50%


Bioorg Med Chem Lett 11: 803-7 (2001)


Article DOI: 10.1016/s0960-894x(01)00059-2
BindingDB Entry DOI: 10.7270/Q2TM79CK
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50133595
PNG
(CHEMBL3633460)
Show SMILES COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O
Show InChI InChI=1S/C13H12ClN3O3S/c1-20-10-3-2-7(14)4-8(10)9-5-12(19)16-13(21)17(9)6-11(15)18/h2-5H,6H2,1H3,(H2,15,18)(H,16,19,21)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Reversible inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis


J Med Chem 58: 8513-28 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00963
BindingDB Entry DOI: 10.7270/Q2SQ926X
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50133595
PNG
(CHEMBL3633460)
Show SMILES COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O
Show InChI InChI=1S/C13H12ClN3O3S/c1-20-10-3-2-7(14)4-8(10)9-5-12(19)16-13(21)17(9)6-11(15)18/h2-5H,6H2,1H3,(H2,15,18)(H,16,19,21)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Reversible inhibition of CYP2D6 dextromethorphan O-demethylase activity in human liver microsomes by LC-MS/MS analysis


J Med Chem 58: 8513-28 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00963
BindingDB Entry DOI: 10.7270/Q2SQ926X
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50133595
PNG
(CHEMBL3633460)
Show SMILES COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O
Show InChI InChI=1S/C13H12ClN3O3S/c1-20-10-3-2-7(14)4-8(10)9-5-12(19)16-13(21)17(9)6-11(15)18/h2-5H,6H2,1H3,(H2,15,18)(H,16,19,21)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Reversible inhibition of CYP2C19 (S)-Mephenytoin 4'-hydroxylase activity in human liver microsomes by LC-MS/MS analysis


J Med Chem 58: 8513-28 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00963
BindingDB Entry DOI: 10.7270/Q2SQ926X
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50133595
PNG
(CHEMBL3633460)
Show SMILES COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O
Show InChI InChI=1S/C13H12ClN3O3S/c1-20-10-3-2-7(14)4-8(10)9-5-12(19)16-13(21)17(9)6-11(15)18/h2-5H,6H2,1H3,(H2,15,18)(H,16,19,21)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Reversible inhibition of CYP2C9 in human liver microsomes by LC-MS/MS analysis


J Med Chem 58: 8513-28 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00963
BindingDB Entry DOI: 10.7270/Q2SQ926X
More data for this
Ligand-Target Pair
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