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Compile Data Set for Download or QSAR

Found 23 hits Enz. Inhib. hit(s) with Target = 'Pirin'   
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
Pirin


(Homo sapiens (Human))
BDBM50234078
PNG
(CHEMBL4087666)
Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2nc(OCCN3CCCC3)ccc2c1
Show InChI InChI=1S/C32H32N4O5/c1-21-4-8-25(33-31(37)24-6-10-28-29(19-24)40-17-16-39-28)20-27(21)35-32(38)23-5-9-26-22(18-23)7-11-30(34-26)41-15-14-36-12-2-3-13-36/h4-11,18-20H,2-3,12-17H2,1H3,(H,33,37)(H,35,38)
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28n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of bisamide probe binding to pirin in human SKOV3 cells by SILAC-based quantitative mass spectrometry pull down assay


J Med Chem 60: 180-201 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01055
BindingDB Entry DOI: 10.7270/Q2KW5J9D
More data for this
Ligand-Target Pair
Pirin


(Homo sapiens (Human))
BDBM50234079
PNG
(CHEMBL4096048)
Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2NCCCc2c1
Show InChI InChI=1S/C26H25N3O4/c1-16-4-7-20(28-25(30)19-6-9-23-24(14-19)33-12-11-32-23)15-22(16)29-26(31)18-5-8-21-17(13-18)3-2-10-27-21/h4-9,13-15,27H,2-3,10-12H2,1H3,(H,28,30)(H,29,31)
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190n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of bisamide probe binding to pirin in human SKOV3 cells by SILAC-based quantitative mass spectrometry pull down assay


J Med Chem 60: 180-201 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01055
BindingDB Entry DOI: 10.7270/Q2KW5J9D
More data for this
Ligand-Target Pair
Pirin


(Homo sapiens (Human))
BDBM50234075
PNG
(CHEMBL4063438)
Show SMILES Cc1ccc2cc(ccc2n1)C(=O)Nc1cc(NC(=O)c2ccc3CCOCc3c2)ccc1C
Show InChI InChI=1S/C28H25N3O3/c1-17-3-9-24(30-27(32)21-7-6-19-11-12-34-16-23(19)14-21)15-26(17)31-28(33)22-8-10-25-20(13-22)5-4-18(2)29-25/h3-10,13-15H,11-12,16H2,1-2H3,(H,30,32)(H,31,33)
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n/an/an/a 27n/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human pirin by surface plasma resonance method


J Med Chem 60: 180-201 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01055
BindingDB Entry DOI: 10.7270/Q2KW5J9D
More data for this
Ligand-Target Pair
Pirin


(Homo sapiens (Human))
BDBM50234072
PNG
(CHEMBL4099031)
Show SMILES Cc1ccc2cc(ccc2n1)C(=O)Nc1cc(NC(=O)c2ccc3OCCCc3c2)ccc1C
Show InChI InChI=1S/C28H25N3O3/c1-17-5-10-23(30-27(32)22-9-12-26-20(15-22)4-3-13-34-26)16-25(17)31-28(33)21-8-11-24-19(14-21)7-6-18(2)29-24/h5-12,14-16H,3-4,13H2,1-2H3,(H,30,32)(H,31,33)
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n/an/an/a 18n/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human pirin by surface plasma resonance method


J Med Chem 60: 180-201 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01055
BindingDB Entry DOI: 10.7270/Q2KW5J9D
More data for this
Ligand-Target Pair
Pirin


(Homo sapiens (Human))
BDBM50234076
PNG
(CHEMBL4077078)
Show SMILES Cc1ccc2cc(ccc2n1)C(=O)Nc1cc(NC(=O)c2ccc3CCCOc3c2)ccc1C
Show InChI InChI=1S/C28H25N3O3/c1-17-5-11-23(30-27(32)22-9-8-19-4-3-13-34-26(19)15-22)16-25(17)31-28(33)21-10-12-24-20(14-21)7-6-18(2)29-24/h5-12,14-16H,3-4,13H2,1-2H3,(H,30,32)(H,31,33)
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n/an/an/a 27n/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human pirin by surface plasma resonance method


J Med Chem 60: 180-201 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01055
BindingDB Entry DOI: 10.7270/Q2KW5J9D
More data for this
Ligand-Target Pair
Pirin


(Homo sapiens (Human))
BDBM50234076
PNG
(CHEMBL4077078)
Show SMILES Cc1ccc2cc(ccc2n1)C(=O)Nc1cc(NC(=O)c2ccc3CCCOc3c2)ccc1C
Show InChI InChI=1S/C28H25N3O3/c1-17-5-11-23(30-27(32)22-9-8-19-4-3-13-34-26(19)15-22)16-25(17)31-28(33)21-10-12-24-20(14-21)7-6-18(2)29-24/h5-12,14-16H,3-4,13H2,1-2H3,(H,30,32)(H,31,33)
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n/an/an/a 27n/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human pirin by surface plasma resonance method


J Med Chem 60: 180-201 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01055
BindingDB Entry DOI: 10.7270/Q2KW5J9D
More data for this
Ligand-Target Pair
Pirin


(Homo sapiens (Human))
BDBM50234077
PNG
(CHEMBL4066791)
Show SMILES COc1ccc(cc1OC)C(=O)Nc1ccc(C)c(NC(=O)c2ccc3nc(C)ccc3c2)c1
Show InChI InChI=1S/C27H25N3O4/c1-16-5-10-21(29-26(31)20-9-12-24(33-3)25(14-20)34-4)15-23(16)30-27(32)19-8-11-22-18(13-19)7-6-17(2)28-22/h5-15H,1-4H3,(H,29,31)(H,30,32)
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n/an/an/a<1.00E+3n/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human pirin by surface plasma resonance method


J Med Chem 60: 180-201 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01055
BindingDB Entry DOI: 10.7270/Q2KW5J9D
More data for this
Ligand-Target Pair
Pirin


(Homo sapiens (Human))
BDBM50234074
PNG
(CHEMBL4070633)
Show SMILES Cc1ccc2cc(ccc2n1)C(=O)Nc1cc(NC(=O)c2ccc3OCCOc3c2)ccc1C
Show InChI InChI=1S/C27H23N3O4/c1-16-3-8-21(29-26(31)20-7-10-24-25(14-20)34-12-11-33-24)15-23(16)30-27(32)19-6-9-22-18(13-19)5-4-17(2)28-22/h3-10,13-15H,11-12H2,1-2H3,(H,29,31)(H,30,32)
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n/an/an/a 38n/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human pirin by surface plasma resonance method


J Med Chem 60: 180-201 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01055
BindingDB Entry DOI: 10.7270/Q2KW5J9D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pirin


(Homo sapiens (Human))
BDBM50234081
PNG
(CHEMBL4077611)
Show SMILES CN(C(=O)c1ccc2OCCOc2c1)c1ccc(C)c(NC(=O)c2ccc3nc(C)ccc3c2)c1
Show InChI InChI=1S/C28H25N3O4/c1-17-4-9-22(31(3)28(33)21-8-11-25-26(15-21)35-13-12-34-25)16-24(17)30-27(32)20-7-10-23-19(14-20)6-5-18(2)29-23/h4-11,14-16H,12-13H2,1-3H3,(H,30,32)
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n/an/an/a>1.00E+3n/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human pirin by surface plasma resonance method


J Med Chem 60: 180-201 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01055
BindingDB Entry DOI: 10.7270/Q2KW5J9D
More data for this
Ligand-Target Pair
Pirin


(Homo sapiens (Human))
BDBM50234079
PNG
(CHEMBL4096048)
Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2NCCCc2c1
Show InChI InChI=1S/C26H25N3O4/c1-16-4-7-20(28-25(30)19-6-9-23-24(14-19)33-12-11-32-23)15-22(16)29-26(31)18-5-8-21-17(13-18)3-2-10-27-21/h4-9,13-15,27H,2-3,10-12H2,1H3,(H,28,30)(H,29,31)
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n/an/an/a 38n/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human pirin by surface plasma resonance method


J Med Chem 60: 180-201 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01055
BindingDB Entry DOI: 10.7270/Q2KW5J9D
More data for this
Ligand-Target Pair
Pirin


(Homo sapiens (Human))
BDBM50234079
PNG
(CHEMBL4096048)
Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2NCCCc2c1
Show InChI InChI=1S/C26H25N3O4/c1-16-4-7-20(28-25(30)19-6-9-23-24(14-19)33-12-11-32-23)15-22(16)29-26(31)18-5-8-21-17(13-18)3-2-10-27-21/h4-9,13-15,27H,2-3,10-12H2,1H3,(H,28,30)(H,29,31)
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n/an/an/a 38n/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human pirin by surface plasma resonance method


J Med Chem 60: 180-201 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01055
BindingDB Entry DOI: 10.7270/Q2KW5J9D
More data for this
Ligand-Target Pair
Pirin


(Homo sapiens (Human))
BDBM50234082
PNG
(CHEMBL4088624)
Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2nc(OCCCN3CCCCC3)ccc2c1
Show InChI InChI=1S/C34H36N4O5/c1-23-6-10-27(35-33(39)26-8-12-30-31(21-26)42-19-18-41-30)22-29(23)37-34(40)25-7-11-28-24(20-25)9-13-32(36-28)43-17-5-16-38-14-3-2-4-15-38/h6-13,20-22H,2-5,14-19H2,1H3,(H,35,39)(H,37,40)
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n/an/an/a 30n/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human pirin by surface plasma resonance method


J Med Chem 60: 180-201 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01055
BindingDB Entry DOI: 10.7270/Q2KW5J9D
More data for this
Ligand-Target Pair
Pirin


(Homo sapiens (Human))
BDBM50234078
PNG
(CHEMBL4087666)
Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2nc(OCCN3CCCC3)ccc2c1
Show InChI InChI=1S/C32H32N4O5/c1-21-4-8-25(33-31(37)24-6-10-28-29(19-24)40-17-16-39-28)20-27(21)35-32(38)23-5-9-26-22(18-23)7-11-30(34-26)41-15-14-36-12-2-3-13-36/h4-11,18-20H,2-3,12-17H2,1H3,(H,33,37)(H,35,38)
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n/an/an/a 44n/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human pirin by surface plasma resonance method


J Med Chem 60: 180-201 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01055
BindingDB Entry DOI: 10.7270/Q2KW5J9D
More data for this
Ligand-Target Pair
Pirin


(Homo sapiens (Human))
BDBM50234078
PNG
(CHEMBL4087666)
Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2nc(OCCN3CCCC3)ccc2c1
Show InChI InChI=1S/C32H32N4O5/c1-21-4-8-25(33-31(37)24-6-10-28-29(19-24)40-17-16-39-28)20-27(21)35-32(38)23-5-9-26-22(18-23)7-11-30(34-26)41-15-14-36-12-2-3-13-36/h4-11,18-20H,2-3,12-17H2,1H3,(H,33,37)(H,35,38)
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n/an/an/a 44n/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human pirin by surface plasma resonance method


J Med Chem 60: 180-201 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01055
BindingDB Entry DOI: 10.7270/Q2KW5J9D
More data for this
Ligand-Target Pair
Pirin


(Homo sapiens (Human))
BDBM50379276
PNG
(CHEMBL1230119)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NS(=C)c1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C21H21NO3S2/c1-17-8-14-21(15-9-17)27(23,24)22-26(2)20-12-10-19(11-13-20)25-16-18-6-4-3-5-7-18/h3-15,22H,2,16H2,1H3
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n/an/an/a 1.70E+3n/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human pirin by surface plasma resonance method


J Med Chem 60: 180-201 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01055
BindingDB Entry DOI: 10.7270/Q2KW5J9D
More data for this
Ligand-Target Pair
Pirin


(Homo sapiens (Human))
BDBM50234072
PNG
(CHEMBL4099031)
Show SMILES Cc1ccc2cc(ccc2n1)C(=O)Nc1cc(NC(=O)c2ccc3OCCCc3c2)ccc1C
Show InChI InChI=1S/C28H25N3O3/c1-17-5-10-23(30-27(32)22-9-12-26-20(15-22)4-3-13-34-26)16-25(17)31-28(33)21-8-11-24-19(14-21)7-6-18(2)29-24/h5-12,14-16H,3-4,13H2,1-2H3,(H,30,32)(H,31,33)
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n/an/an/a 18n/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human pirin by surface plasma resonance method


J Med Chem 60: 180-201 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01055
BindingDB Entry DOI: 10.7270/Q2KW5J9D
More data for this
Ligand-Target Pair
Pirin


(Homo sapiens (Human))
BDBM50234077
PNG
(CHEMBL4066791)
Show SMILES COc1ccc(cc1OC)C(=O)Nc1ccc(C)c(NC(=O)c2ccc3nc(C)ccc3c2)c1
Show InChI InChI=1S/C27H25N3O4/c1-16-5-10-21(29-26(31)20-9-12-24(33-3)25(14-20)34-4)15-23(16)30-27(32)19-8-11-22-18(13-19)7-6-17(2)28-22/h5-15H,1-4H3,(H,29,31)(H,30,32)
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The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human pirin by surface plasma resonance method


J Med Chem 60: 180-201 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01055
BindingDB Entry DOI: 10.7270/Q2KW5J9D
More data for this
Ligand-Target Pair
Pirin


(Homo sapiens (Human))
BDBM50234074
PNG
(CHEMBL4070633)
Show SMILES Cc1ccc2cc(ccc2n1)C(=O)Nc1cc(NC(=O)c2ccc3OCCOc3c2)ccc1C
Show InChI InChI=1S/C27H23N3O4/c1-16-3-8-21(29-26(31)20-7-10-24-25(14-20)34-12-11-33-24)15-23(16)30-27(32)19-6-9-22-18(13-19)5-4-17(2)28-22/h3-10,13-15H,11-12H2,1-2H3,(H,29,31)(H,30,32)
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n/an/an/a 38n/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human pirin by surface plasma resonance method


J Med Chem 60: 180-201 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01055
BindingDB Entry DOI: 10.7270/Q2KW5J9D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pirin


(Homo sapiens (Human))
BDBM50234082
PNG
(CHEMBL4088624)
Show SMILES Cc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1NC(=O)c1ccc2nc(OCCCN3CCCCC3)ccc2c1
Show InChI InChI=1S/C34H36N4O5/c1-23-6-10-27(35-33(39)26-8-12-30-31(21-26)42-19-18-41-30)22-29(23)37-34(40)25-7-11-28-24(20-25)9-13-32(36-28)43-17-5-16-38-14-3-2-4-15-38/h6-13,20-22H,2-5,14-19H2,1H3,(H,35,39)(H,37,40)
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The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human pirin by surface plasma resonance method


J Med Chem 60: 180-201 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01055
BindingDB Entry DOI: 10.7270/Q2KW5J9D
More data for this
Ligand-Target Pair
Pirin


(Homo sapiens (Human))
BDBM50379276
PNG
(CHEMBL1230119)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NS(=C)c1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C21H21NO3S2/c1-17-8-14-21(15-9-17)27(23,24)22-26(2)20-12-10-19(11-13-20)25-16-18-6-4-3-5-7-18/h3-15,22H,2,16H2,1H3
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n/an/an/a 1.70E+3n/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human pirin by surface plasma resonance method


J Med Chem 60: 180-201 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01055
BindingDB Entry DOI: 10.7270/Q2KW5J9D
More data for this
Ligand-Target Pair
Pirin


(Homo sapiens (Human))
BDBM50234081
PNG
(CHEMBL4077611)
Show SMILES CN(C(=O)c1ccc2OCCOc2c1)c1ccc(C)c(NC(=O)c2ccc3nc(C)ccc3c2)c1
Show InChI InChI=1S/C28H25N3O4/c1-17-4-9-22(31(3)28(33)21-8-11-25-26(15-21)35-13-12-34-25)16-24(17)30-27(32)20-7-10-23-19(14-20)6-5-18(2)29-23/h4-11,14-16H,12-13H2,1-3H3,(H,30,32)
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n/an/an/a<1.00E+3n/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human pirin by surface plasma resonance method


J Med Chem 60: 180-201 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01055
BindingDB Entry DOI: 10.7270/Q2KW5J9D
More data for this
Ligand-Target Pair
Pirin


(Homo sapiens (Human))
BDBM50379276
PNG
(CHEMBL1230119)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NS(=C)c1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C21H21NO3S2/c1-17-8-14-21(15-9-17)27(23,24)22-26(2)20-12-10-19(11-13-20)25-16-18-6-4-3-5-7-18/h3-15,22H,2,16H2,1H3
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n/an/an/a 600n/an/an/an/an/a



Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Antagonist activity at pirin by ITC assay


Bioorg Med Chem 20: 1979-89 (2012)


Article DOI: 10.1016/j.bmc.2011.11.071
BindingDB Entry DOI: 10.7270/Q22J6CVS
More data for this
Ligand-Target Pair
Pirin


(Homo sapiens (Human))
BDBM50234075
PNG
(CHEMBL4063438)
Show SMILES Cc1ccc2cc(ccc2n1)C(=O)Nc1cc(NC(=O)c2ccc3CCOCc3c2)ccc1C
Show InChI InChI=1S/C28H25N3O3/c1-17-3-9-24(30-27(32)21-7-6-19-11-12-34-16-23(19)14-21)15-26(17)31-28(33)22-8-10-25-20(13-22)5-4-18(2)29-25/h3-10,13-15H,11-12,16H2,1-2H3,(H,30,32)(H,31,33)
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n/an/an/a 27n/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human pirin by surface plasma resonance method


J Med Chem 60: 180-201 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01055
BindingDB Entry DOI: 10.7270/Q2KW5J9D
More data for this
Ligand-Target Pair