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Compile Data Set for Download or QSAR

Found 50 hits with Last Name = 'flemmig' and Initial = 'j'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Myeloperoxidase


(Homo sapiens (Human))
BDBM50332590
PNG
(5-(5-fluoro-1H-indol-3-yl)pentan-1-amine | CHEMBL1...)
Show SMILES NCCCCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C13H17FN2/c14-11-5-6-13-12(8-11)10(9-16-13)4-2-1-3-7-15/h5-6,8-9,16H,1-4,7,15H2
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n/an/a 5n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine chloramine production preincubated with enzyme and taurine followed b...


J Med Chem 60: 6563-6586 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00285
BindingDB Entry DOI: 10.7270/Q27D2XD7
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))
BDBM50238843
PNG
(CHEMBL4068067)
Show SMILES ONC(=O)c1c[nH]c(NCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)nc1=O
Show InChI InChI=1S/C14H10F6N4O3/c15-13(16,17)7-1-6(2-8(3-7)14(18,19)20)4-21-12-22-5-9(10(25)23-12)11(26)24-27/h1-3,5,27H,4H2,(H,24,26)(H2,21,22,23,25)
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n/an/a 5n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine chloramine production preincubated with enzyme and taurine followed b...


J Med Chem 60: 6563-6586 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00285
BindingDB Entry DOI: 10.7270/Q27D2XD7
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))
BDBM50332589
PNG
(4-(5-fluoro-1H-indol-3-yl)butan-1-amine | CHEMBL16...)
Show SMILES NCCCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C12H15FN2/c13-10-4-5-12-11(7-10)9(8-15-12)3-1-2-6-14/h4-5,7-8,15H,1-3,6,14H2
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n/an/a 8n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
In vitro antagonist activity against rat prostatic androgen receptor (AR)


J Med Chem 60: 6563-6586 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00285
BindingDB Entry DOI: 10.7270/Q27D2XD7
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))
BDBM50432565
PNG
(CHEMBL2347181)
Show SMILES NC(=O)CCCc1c[nH]c2ccc(F)cc12
Show InChI InChI=1S/C12H13FN2O/c13-9-4-5-11-10(6-9)8(7-15-11)2-1-3-12(14)16/h4-7,15H,1-3H2,(H2,14,16)
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n/an/a 18n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D.


J Med Chem 60: 6563-6586 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00285
BindingDB Entry DOI: 10.7270/Q27D2XD7
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))
BDBM22416
PNG
((3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-f...)
Show SMILES Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1
Show InChI InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine chloramine production preincubated with enzyme and taurine followed b...


J Med Chem 60: 6563-6586 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00285
BindingDB Entry DOI: 10.7270/Q27D2XD7
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))
BDBM217355
PNG
(4-benzyl-2-hydroxybenzenecarbohydroxamic acid (HX2...)
Show SMILES ONC(=O)c1ccc(Cc2ccccc2)cc1O
Show InChI InChI=1S/C14H13NO3/c16-13-9-11(6-7-12(13)14(17)15-18)8-10-4-2-1-3-5-10/h1-7,9,16,18H,8H2,(H,15,17)
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n/an/a 25n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine chloramine production preincubated with enzyme and taurine followed b...


J Med Chem 60: 6563-6586 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00285
BindingDB Entry DOI: 10.7270/Q27D2XD7
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))
BDBM50238832
PNG
(CHEMBL4080413)
Show SMILES Cc1nc(N=C(N)N)nc2cc(F)ccc12
Show InChI InChI=1S/C10H10FN5/c1-5-7-3-2-6(11)4-8(7)15-10(14-5)16-9(12)13/h2-4H,1H3,(H4,12,13,14,15,16)
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n/an/a 40n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine chloramine production preincubated with enzyme and taurine followed b...


J Med Chem 60: 6563-6586 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00285
BindingDB Entry DOI: 10.7270/Q27D2XD7
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))
BDBM50238837
PNG
(CHEMBL581893 | GNF-Pf-3346)
Show SMILES COc1ccc2c(C)nc(NC(N)=N)nc2c1
Show InChI InChI=1S/C11H13N5O/c1-6-8-4-3-7(17-2)5-9(8)15-11(14-6)16-10(12)13/h3-5H,1-2H3,(H4,12,13,14,15,16)
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n/an/a 44n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine chloramine production preincubated with enzyme and taurine followed b...


J Med Chem 60: 6563-6586 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00285
BindingDB Entry DOI: 10.7270/Q27D2XD7
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))
BDBM50238827
PNG
(CHEMBL4064328)
Show SMILES Fc1ccc2[nH]c(nc2c1)[C@@H]1CCN(CC2NC=CN2)C1
Show InChI InChI=1/C15H18FN5/c16-11-1-2-12-13(7-11)20-15(19-12)10-3-6-21(8-10)9-14-17-4-5-18-14/h1-2,4-5,7,10,14,17-18H,3,6,8-9H2,(H,19,20)/t10-/s2
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n/an/a 50n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine chloramine production preincubated with enzyme and taurine followed b...


J Med Chem 60: 6563-6586 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00285
BindingDB Entry DOI: 10.7270/Q27D2XD7
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))
BDBM50035203
PNG
(CHEMBL3343353)
Show SMILES C1Cn2nc3cc4OCOc4cc3c2S1
Show InChI InChI=1S/C10H8N2O2S/c1-2-15-10-6-3-8-9(14-5-13-8)4-7(6)11-12(1)10/h3-4H,1-2,5H2
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n/an/a 85n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine chloramine production preincubated with enzyme and taurine followed b...


J Med Chem 60: 6563-6586 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00285
BindingDB Entry DOI: 10.7270/Q27D2XD7
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))
BDBM50238837
PNG
(CHEMBL581893 | GNF-Pf-3346)
Show SMILES COc1ccc2c(C)nc(NC(N)=N)nc2c1
Show InChI InChI=1S/C11H13N5O/c1-6-8-4-3-7(17-2)5-9(8)15-11(14-6)16-10(12)13/h3-5H,1-2H3,(H4,12,13,14,15,16)
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n/an/a 90n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of recombinant MPO (unknown origin) assessed as reduction in LDL oxidation in presence of H2O2 and HCl after 5 mins by ELISA


J Med Chem 60: 6563-6586 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00285
BindingDB Entry DOI: 10.7270/Q27D2XD7
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))
BDBM50238829
PNG
(CHEMBL4098436)
Show SMILES Cc1nc(N=C(N)N)nc2cc(Cl)ccc12
Show InChI InChI=1S/C10H10ClN5/c1-5-7-3-2-6(11)4-8(7)15-10(14-5)16-9(12)13/h2-4H,1H3,(H4,12,13,14,15,16)
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n/an/a 96n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine chloramine production preincubated with enzyme and taurine followed b...


J Med Chem 60: 6563-6586 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00285
BindingDB Entry DOI: 10.7270/Q27D2XD7
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))
BDBM50238830
PNG
(CHEMBL4069712)
Show SMILES Cc1nc(N=C(N)N)nc2cc(Br)ccc12
Show InChI InChI=1S/C10H10BrN5/c1-5-7-3-2-6(11)4-8(7)15-10(14-5)16-9(12)13/h2-4H,1H3,(H4,12,13,14,15,16)
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n/an/a 106n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine chloramine production preincubated with enzyme and taurine followed b...


J Med Chem 60: 6563-6586 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00285
BindingDB Entry DOI: 10.7270/Q27D2XD7
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))
BDBM50238827
PNG
(CHEMBL4064328)
Show SMILES Fc1ccc2[nH]c(nc2c1)[C@@H]1CCN(CC2NC=CN2)C1
Show InChI InChI=1/C15H18FN5/c16-11-1-2-12-13(7-11)20-15(19-12)10-3-6-21(8-10)9-14-17-4-5-18-14/h1-2,4-5,7,10,14,17-18H,3,6,8-9H2,(H,19,20)/t10-/s2
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n/an/a 120n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of recombinant MPO (unknown origin) assessed as reduction in LDL oxidation in presence of H2O2 and HCl after 5 mins by ELISA


J Med Chem 60: 6563-6586 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00285
BindingDB Entry DOI: 10.7270/Q27D2XD7
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))
BDBM50238841
PNG
(CHEMBL4098162)
Show SMILES CC(C)NCC(=O)c1nc2cc(F)ccc2[nH]1
Show InChI InChI=1S/C12H14FN3O/c1-7(2)14-6-11(17)12-15-9-4-3-8(13)5-10(9)16-12/h3-5,7,14H,6H2,1-2H3,(H,15,16)
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n/an/a 130n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine chloramine production preincubated with enzyme and taurine followed b...


J Med Chem 60: 6563-6586 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00285
BindingDB Entry DOI: 10.7270/Q27D2XD7
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))
BDBM50238842
PNG
(CHEMBL4090447)
Show SMILES Cc1nc(N=C(N)N)nc2ccc(F)cc12
Show InChI InChI=1S/C10H10FN5/c1-5-7-4-6(11)2-3-8(7)15-10(14-5)16-9(12)13/h2-4H,1H3,(H4,12,13,14,15,16)
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n/an/a 145n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine chloramine production preincubated with enzyme and taurine followed b...


J Med Chem 60: 6563-6586 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00285
BindingDB Entry DOI: 10.7270/Q27D2XD7
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))
BDBM50238831
PNG
(CHEMBL251689)
Show SMILES COc1cc(N[C@H](C)CCCN)c2ncccc2c1
Show InChI InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3/t11-/m1/s1
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n/an/a 300n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine chloramine production preincubated with enzyme and taurine followed b...


J Med Chem 60: 6563-6586 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00285
BindingDB Entry DOI: 10.7270/Q27D2XD7
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))
BDBM48320
PNG
(4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-metho...)
Show SMILES CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC
Show InChI InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)
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n/an/a 350n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine chloramine production preincubated with enzyme and taurine followed b...


J Med Chem 60: 6563-6586 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00285
BindingDB Entry DOI: 10.7270/Q27D2XD7
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))
BDBM50238840
PNG
(CHEMBL4089529)
Show SMILES Cc1nc(N=C(N)N)nc2ccc(Cl)cc12
Show InChI InChI=1S/C10H10ClN5/c1-5-7-4-6(11)2-3-8(7)15-10(14-5)16-9(12)13/h2-4H,1H3,(H4,12,13,14,15,16)
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n/an/a 630n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine chloramine production preincubated with enzyme and taurine followed b...


J Med Chem 60: 6563-6586 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00285
BindingDB Entry DOI: 10.7270/Q27D2XD7
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))
BDBM50238835
PNG
(CHEMBL4076541)
Show SMILES Cc1nc(N=C(N)N)nc2ccc(Br)cc12
Show InChI InChI=1S/C10H10BrN5/c1-5-7-4-6(11)2-3-8(7)15-10(14-5)16-9(12)13/h2-4H,1H3,(H4,12,13,14,15,16)
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n/an/a 756n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
In vitro antagonist activity against rat prostatic androgen receptor (AR)


J Med Chem 60: 6563-6586 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00285
BindingDB Entry DOI: 10.7270/Q27D2XD7
More data for this
Ligand-Target Pair
Lactoperoxidase (LPO)


(Bos taurus (Bovine))
BDBM50238831
PNG
(CHEMBL251689)
Show SMILES COc1cc(N[C@H](C)CCCN)c2ncccc2c1
Show InChI InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3/t11-/m1/s1
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n/an/a 800n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of bovine milk LPO assessed as reduction in NaOSCN production in presence of H2O2/NaSCN after 5 mins


J Med Chem 60: 6563-6586 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00285
BindingDB Entry DOI: 10.7270/Q27D2XD7
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))
BDBM81461
PNG
(CAS_86-54-4 | Hydralazine | Hydralazine (HZN) | NS...)
Show SMILES NNc1nncc2ccccc12
Show InChI InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12)
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n/an/a 900n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine chloramine production preincubated with enzyme and taurine followed b...


J Med Chem 60: 6563-6586 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00285
BindingDB Entry DOI: 10.7270/Q27D2XD7
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))
BDBM93094
PNG
(2-Guanidino-4-methylguinazoline)
Show SMILES Cc1nc(NC(N)=N)nc2ccccc12
Show InChI InChI=1S/C10H11N5/c1-6-7-4-2-3-5-8(7)14-10(13-6)15-9(11)12/h2-5H,1H3,(H4,11,12,13,14,15)
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n/an/a 900n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine chloramine production preincubated with enzyme and taurine followed b...


J Med Chem 60: 6563-6586 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00285
BindingDB Entry DOI: 10.7270/Q27D2XD7
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))
BDBM50134036
PNG
(2-(2,3-Dimethyl-phenylamino)-benzoic acid | 2-(2,3...)
Show SMILES Cc1cccc(Nc2ccccc2C(O)=O)c1C
Show InChI InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
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n/an/a 980n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
In vitro antagonist activity against rat prostatic androgen receptor (AR)


J Med Chem 60: 6563-6586 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00285
BindingDB Entry DOI: 10.7270/Q27D2XD7
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))
BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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n/an/a 1.15E+3n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine chloramine production preincubated with enzyme and taurine followed b...


J Med Chem 60: 6563-6586 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00285
BindingDB Entry DOI: 10.7270/Q27D2XD7
More data for this
Ligand-Target Pair
Lactoperoxidase (LPO)


(Bos taurus (Bovine))
BDBM81461
PNG
(CAS_86-54-4 | Hydralazine | Hydralazine (HZN) | NS...)
Show SMILES NNc1nncc2ccccc12
Show InChI InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12)
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n/an/a 1.20E+3n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of bovine milk LPO assessed as reduction in NaOSCN production in presence of H2O2/NaSCN after 5 mins


J Med Chem 60: 6563-6586 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00285
BindingDB Entry DOI: 10.7270/Q27D2XD7
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))
BDBM50238825
PNG
(CHEMBL4098081)
Show SMILES Fc1ccc2oc(nc2c1)[C@H]1CCNC1
Show InChI InChI=1/C11H11FN2O/c12-8-1-2-10-9(5-8)14-11(15-10)7-3-4-13-6-7/h1-2,5,7,13H,3-4,6H2/t7-/s2
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n/an/a 1.74E+3n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine chloramine production preincubated with enzyme and taurine followed b...


J Med Chem 60: 6563-6586 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00285
BindingDB Entry DOI: 10.7270/Q27D2XD7
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))
BDBM50134036
PNG
(2-(2,3-Dimethyl-phenylamino)-benzoic acid | 2-(2,3...)
Show SMILES Cc1cccc(Nc2ccccc2C(O)=O)c1C
Show InChI InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
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n/an/a 2.21E+3n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of recombinant MPO (unknown origin) assessed as reduction in LDL oxidation in presence of H2O2 and HCl after 5 mins by ELISA


J Med Chem 60: 6563-6586 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00285
BindingDB Entry DOI: 10.7270/Q27D2XD7
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))
BDBM7462
PNG
(3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-...)
Show SMILES Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O
Show InChI InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
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n/an/a 2.24E+3n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D.


J Med Chem 60: 6563-6586 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00285
BindingDB Entry DOI: 10.7270/Q27D2XD7
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))
BDBM81461
PNG
(CAS_86-54-4 | Hydralazine | Hydralazine (HZN) | NS...)
Show SMILES NNc1nncc2ccccc12
Show InChI InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12)
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n/an/a 2.36E+3n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of recombinant MPO (unknown origin) assessed as reduction in LDL oxidation in presence of H2O2 and HCl after 5 mins by ELISA


J Med Chem 60: 6563-6586 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00285
BindingDB Entry DOI: 10.7270/Q27D2XD7
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))
BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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n/an/a 3.10E+3n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine chloramine production preincubated with enzyme and taurine followed b...


J Med Chem 60: 6563-6586 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00285
BindingDB Entry DOI: 10.7270/Q27D2XD7
More data for this
Ligand-Target Pair
Lactoperoxidase (LPO)


(Bos taurus (Bovine))
BDBM50238837
PNG
(CHEMBL581893 | GNF-Pf-3346)
Show SMILES COc1ccc2c(C)nc(NC(N)=N)nc2c1
Show InChI InChI=1S/C11H13N5O/c1-6-8-4-3-7(17-2)5-9(8)15-11(14-6)16-10(12)13/h3-5H,1-2H3,(H4,12,13,14,15,16)
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n/an/a 3.20E+3n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D.


J Med Chem 60: 6563-6586 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00285
BindingDB Entry DOI: 10.7270/Q27D2XD7
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))
BDBM7458
PNG
(5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
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n/an/a 3.80E+3n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine chloramine production preincubated with enzyme and taurine followed b...


J Med Chem 60: 6563-6586 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00285
BindingDB Entry DOI: 10.7270/Q27D2XD7
More data for this
Ligand-Target Pair
Lactoperoxidase (LPO)


(Bos taurus (Bovine))
BDBM50238832
PNG
(CHEMBL4080413)
Show SMILES Cc1nc(N=C(N)N)nc2cc(F)ccc12
Show InChI InChI=1S/C10H10FN5/c1-5-7-3-2-6(11)4-8(7)15-10(14-5)16-9(12)13/h2-4H,1H3,(H4,12,13,14,15,16)
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n/an/a 3.90E+3n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of bovine milk LPO assessed as reduction in NaOSCN production in presence of H2O2/NaSCN after 5 mins


J Med Chem 60: 6563-6586 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00285
BindingDB Entry DOI: 10.7270/Q27D2XD7
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))
BDBM50238828
PNG
(CHEMBL4072361)
Show SMILES O[C@@H]1CN[C@@H](C1)c1nc(Cc2ccc(F)cc2Cl)no1
Show InChI InChI=1/C13H13ClFN3O2/c14-10-4-8(15)2-1-7(10)3-12-17-13(20-18-12)11-5-9(19)6-16-11/h1-2,4,9,11,16,19H,3,5-6H2/t9-,11-/s2
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n/an/a 4.68E+3n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine chloramine production preincubated with enzyme and taurine followed b...


J Med Chem 60: 6563-6586 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00285
BindingDB Entry DOI: 10.7270/Q27D2XD7
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))
BDBM50396177
PNG
(NIFUROXAZIDE)
Show SMILES Oc1ccc(cc1)C(=O)N\N=C\c1ccc(o1)[N+]([O-])=O
Show InChI InChI=1S/C12H9N3O5/c16-9-3-1-8(2-4-9)12(17)14-13-7-10-5-6-11(20-10)15(18)19/h1-7,16H,(H,14,17)/b13-7+
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n/an/a>5.00E+3n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine chloramine production preincubated with enzyme and taurine followed b...


J Med Chem 60: 6563-6586 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00285
BindingDB Entry DOI: 10.7270/Q27D2XD7
More data for this
Ligand-Target Pair
Lactoperoxidase (LPO)


(Bos taurus (Bovine))
BDBM48320
PNG
(4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-metho...)
Show SMILES CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC
Show InChI InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)
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n/an/a>5.00E+3n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of bovine milk LPO assessed as reduction in NaOSCN production in presence of H2O2/NaSCN after 5 mins


J Med Chem 60: 6563-6586 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00285
BindingDB Entry DOI: 10.7270/Q27D2XD7
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))
BDBM50238833
PNG
(CHEMBL1406871)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cc(F)c(N3CCN[C@@H](C)C3)c(F)c12
Show InChI InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25)/t9-/m0/s1
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n/an/a>5.00E+3n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine chloramine production preincubated with enzyme and taurine followed b...


J Med Chem 60: 6563-6586 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00285
BindingDB Entry DOI: 10.7270/Q27D2XD7
More data for this
Ligand-Target Pair
Lactoperoxidase (LPO)


(Bos taurus (Bovine))
BDBM50238841
PNG
(CHEMBL4098162)
Show SMILES CC(C)NCC(=O)c1nc2cc(F)ccc2[nH]1
Show InChI InChI=1S/C12H14FN3O/c1-7(2)14-6-11(17)12-15-9-4-3-8(13)5-10(9)16-12/h3-5,7,14H,6H2,1-2H3,(H,15,16)
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n/an/a>5.00E+3n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
In vitro antagonist activity against rat prostatic androgen receptor (AR)


J Med Chem 60: 6563-6586 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00285
BindingDB Entry DOI: 10.7270/Q27D2XD7
More data for this
Ligand-Target Pair
Lactoperoxidase (LPO)


(Bos taurus (Bovine))
BDBM50238827
PNG
(CHEMBL4064328)
Show SMILES Fc1ccc2[nH]c(nc2c1)[C@@H]1CCN(CC2NC=CN2)C1
Show InChI InChI=1/C15H18FN5/c16-11-1-2-12-13(7-11)20-15(19-12)10-3-6-21(8-10)9-14-17-4-5-18-14/h1-2,4-5,7,10,14,17-18H,3,6,8-9H2,(H,19,20)/t10-/s2
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n/an/a>5.00E+3n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of bovine milk LPO assessed as reduction in NaOSCN production in presence of H2O2/NaSCN after 5 mins


J Med Chem 60: 6563-6586 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00285
BindingDB Entry DOI: 10.7270/Q27D2XD7
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))
BDBM50238826
PNG
(CHEMBL1357558)
Show SMILES CSc1ccc2Sc3ccccc3N(CC[C@H]3CCCCN3C)c2c1
Show InChI InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3/t16-/m1/s1
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n/an/a>5.00E+3n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine chloramine production preincubated with enzyme and taurine followed b...


J Med Chem 60: 6563-6586 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00285
BindingDB Entry DOI: 10.7270/Q27D2XD7
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))
BDBM48320
PNG
(4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-metho...)
Show SMILES CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC
Show InChI InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)
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n/an/a>5.00E+3n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of recombinant MPO (unknown origin) assessed as reduction in LDL oxidation in presence of H2O2 and HCl after 5 mins by ELISA


J Med Chem 60: 6563-6586 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00285
BindingDB Entry DOI: 10.7270/Q27D2XD7
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))
BDBM50238836
PNG
(CHEMBL4091272)
Show SMILES C[C@H]1CN(CCN1)c1cc2n(cc(C(O)=O)c(=O)c2cc1F)C1CC1
Show InChI InChI=1/C18H20FN3O3/c1-10-8-21(5-4-20-10)16-7-15-12(6-14(16)19)17(23)13(18(24)25)9-22(15)11-2-3-11/h6-7,9-11,20H,2-5,8H2,1H3,(H,24,25)/t10-/s2
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n/an/a>5.00E+3n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D.


J Med Chem 60: 6563-6586 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00285
BindingDB Entry DOI: 10.7270/Q27D2XD7
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))
BDBM50077323
PNG
(7,4'-Dihydroxyflavone | 7-hydroxy-2-(4-hydroxyphen...)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2ccc(O)cc2o1
Show InChI InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-8,16-17H
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n/an/a 5.79E+3n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D.


J Med Chem 60: 6563-6586 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00285
BindingDB Entry DOI: 10.7270/Q27D2XD7
More data for this
Ligand-Target Pair
Lactoperoxidase (LPO)


(Bos taurus (Bovine))
BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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n/an/a 6.10E+3n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of bovine milk LPO assessed as reduction in NaOSCN production in presence of H2O2/NaSCN after 5 mins


J Med Chem 60: 6563-6586 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00285
BindingDB Entry DOI: 10.7270/Q27D2XD7
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))
BDBM81774
PNG
(CAS_15676-16-1 | SULPIRIDE,(+) | Sulpiride-S | Sul...)
Show SMILES CCN1CCC[C@H]1CNC(=O)c1cc(ccc1OC)S(N)(=O)=O
Show InChI InChI=1/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)/t11-/s2
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n/an/a 7.68E+3n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine chloramine production preincubated with enzyme and taurine followed b...


J Med Chem 60: 6563-6586 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00285
BindingDB Entry DOI: 10.7270/Q27D2XD7
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))
BDBM50238838
PNG
(CHEMBL4092887)
Show SMILES NC1=C(C#N)C(c2cccc(c2)C(F)(F)F)c2ccc(O)cc2O1
Show InChI InChI=1/C17H11F3N2O2/c18-17(19,20)10-3-1-2-9(6-10)15-12-5-4-11(23)7-14(12)24-16(22)13(15)8-21/h1-7,15,23H,22H2
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n/an/a 1.01E+4n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine chloramine production preincubated with enzyme and taurine followed b...


J Med Chem 60: 6563-6586 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00285
BindingDB Entry DOI: 10.7270/Q27D2XD7
More data for this
Ligand-Target Pair
Lactoperoxidase (LPO)


(Bos taurus (Bovine))
BDBM7458
PNG
(5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
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n/an/a 1.78E+4n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of bovine milk LPO assessed as reduction in NaOSCN production in presence of H2O2/NaSCN after 5 mins


J Med Chem 60: 6563-6586 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00285
BindingDB Entry DOI: 10.7270/Q27D2XD7
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))
BDBM50238837
PNG
(CHEMBL581893 | GNF-Pf-3346)
Show SMILES COc1ccc2c(C)nc(NC(N)=N)nc2c1
Show InChI InChI=1S/C11H13N5O/c1-6-8-4-3-7(17-2)5-9(8)15-11(14-6)16-10(12)13/h3-5H,1-2H3,(H4,12,13,14,15,16)
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n/an/a 9.31E+4n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of MPO in human neutrophils assessed as reduction in HOCl production preincubated for 30 mins followed by H2O2 addition by APF staining ba...


J Med Chem 60: 6563-6586 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00285
BindingDB Entry DOI: 10.7270/Q27D2XD7
More data for this
Ligand-Target Pair
Myeloperoxidase


(Homo sapiens (Human))
BDBM50238827
PNG
(CHEMBL4064328)
Show SMILES Fc1ccc2[nH]c(nc2c1)[C@@H]1CCN(CC2NC=CN2)C1
Show InChI InChI=1/C15H18FN5/c16-11-1-2-12-13(7-11)20-15(19-12)10-3-6-21(8-10)9-14-17-4-5-18-14/h1-2,4-5,7,10,14,17-18H,3,6,8-9H2,(H,19,20)/t10-/s2
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n/an/a 3.14E+5n/an/an/an/an/an/a



Universit£ Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibition of MPO in human neutrophils assessed as reduction in HOCl production preincubated for 30 mins followed by H2O2 addition by APF staining ba...


J Med Chem 60: 6563-6586 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00285
BindingDB Entry DOI: 10.7270/Q27D2XD7
More data for this
Ligand-Target Pair