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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 389.4
BDBM50121210Purchase

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 24 hits in this display   
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
Histone deacetylase 2


(Homo sapiens (Human))		BDBM50121210
PNG
(CHEMBL3622374)
Show SMILES Nc1ccccc1NC(=O)c1ccc(cc1)-c1cn(CCc2ccsc2)nn1
Show InChI InChI=1S/C21H19N5OS/c22-18-3-1-2-4-19(18)23-21(27)17-7-5-16(6-8-17)20-13-26(25-24-20)11-9-15-10-12-28-14-15/h1-8,10,12-14H,9,11,22H2,(H,23,27)
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n/an/a>19n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))		BDBM50121210
PNG
(CHEMBL3622374)
Show SMILES Nc1ccccc1NC(=O)c1ccc(cc1)-c1cn(CCc2ccsc2)nn1
Show InChI InChI=1S/C21H19N5OS/c22-18-3-1-2-4-19(18)23-21(27)17-7-5-16(6-8-17)20-13-26(25-24-20)11-9-15-10-12-28-14-15/h1-8,10,12-14H,9,11,22H2,(H,23,27)
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n/an/a 240n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))		BDBM50121210
PNG
(CHEMBL3622374)
Show SMILES Nc1ccccc1NC(=O)c1ccc(cc1)-c1cn(CCc2ccsc2)nn1
Show InChI InChI=1S/C21H19N5OS/c22-18-3-1-2-4-19(18)23-21(27)17-7-5-16(6-8-17)20-13-26(25-24-20)11-9-15-10-12-28-14-15/h1-8,10,12-14H,9,11,22H2,(H,23,27)
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n/an/a 240n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 in human HeLa nuclear extracts by fluorometric assay

J Med Chem 58: 7611-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00229
BindingDB Entry DOI: 10.7270/Q2QZ2CSD
More data for this
Ligand-Target Pair
Nuclear receptor corepressor 1


(Homo sapiens (Human))		BDBM50121210
PNG
(CHEMBL3622374)
Show SMILES Nc1ccccc1NC(=O)c1ccc(cc1)-c1cn(CCc2ccsc2)nn1
Show InChI InChI=1S/C21H19N5OS/c22-18-3-1-2-4-19(18)23-21(27)17-7-5-16(6-8-17)20-13-26(25-24-20)11-9-15-10-12-28-14-15/h1-8,10,12-14H,9,11,22H2,(H,23,27)
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n/an/a 240n/an/an/an/an/an/a



Jadavpur University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3/GST-tagged NCOR1 DAD (397 to 503 residues) expressed in baculovirus expression system by fluorescence assay

Eur J Med Chem 166: 369-380 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.077
BindingDB Entry DOI: 10.7270/Q2K93BZT
More data for this
Ligand-Target Pair
Nuclear receptor corepressor 1


(Homo sapiens (Human))		BDBM50121210
PNG
(CHEMBL3622374)
Show SMILES Nc1ccccc1NC(=O)c1ccc(cc1)-c1cn(CCc2ccsc2)nn1
Show InChI InChI=1S/C21H19N5OS/c22-18-3-1-2-4-19(18)23-21(27)17-7-5-16(6-8-17)20-13-26(25-24-20)11-9-15-10-12-28-14-15/h1-8,10,12-14H,9,11,22H2,(H,23,27)
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n/an/a 240n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC3/GST-tagged NCOR1 DAD (397 to 503 residues) expressed in baculovirus expression system using Fluor de Lys as sub...

J Med Chem 62: 9375-9414 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00359
BindingDB Entry DOI: 10.7270/Q2BR8WFX
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50121210
PNG
(CHEMBL3622374)
Show SMILES Nc1ccccc1NC(=O)c1ccc(cc1)-c1cn(CCc2ccsc2)nn1
Show InChI InChI=1S/C21H19N5OS/c22-18-3-1-2-4-19(18)23-21(27)17-7-5-16(6-8-17)20-13-26(25-24-20)11-9-15-10-12-28-14-15/h1-8,10,12-14H,9,11,22H2,(H,23,27)
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n/an/a 1.11E+3n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human KDAC1 by fluorescence assay

J Med Chem 59: 1613-33 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01632
BindingDB Entry DOI: 10.7270/Q2SB47MP
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))		BDBM50121210
PNG
(CHEMBL3622374)
Show SMILES Nc1ccccc1NC(=O)c1ccc(cc1)-c1cn(CCc2ccsc2)nn1
Show InChI InChI=1S/C21H19N5OS/c22-18-3-1-2-4-19(18)23-21(27)17-7-5-16(6-8-17)20-13-26(25-24-20)11-9-15-10-12-28-14-15/h1-8,10,12-14H,9,11,22H2,(H,23,27)
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n/an/a 3.94E+3n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human KDAC3 by fluorescence assay

J Med Chem 59: 1613-33 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01632
BindingDB Entry DOI: 10.7270/Q2SB47MP
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50121210
PNG
(CHEMBL3622374)
Show SMILES Nc1ccccc1NC(=O)c1ccc(cc1)-c1cn(CCc2ccsc2)nn1
Show InChI InChI=1S/C21H19N5OS/c22-18-3-1-2-4-19(18)23-21(27)17-7-5-16(6-8-17)20-13-26(25-24-20)11-9-15-10-12-28-14-15/h1-8,10,12-14H,9,11,22H2,(H,23,27)
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n/an/a 1.90E+4n/an/an/an/an/an/a



Jadavpur University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length C-terminal GST-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells by fluorescence assay

Eur J Med Chem 166: 369-380 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.077
BindingDB Entry DOI: 10.7270/Q2K93BZT
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50121210
PNG
(CHEMBL3622374)
Show SMILES Nc1ccccc1NC(=O)c1ccc(cc1)-c1cn(CCc2ccsc2)nn1
Show InChI InChI=1S/C21H19N5OS/c22-18-3-1-2-4-19(18)23-21(27)17-7-5-16(6-8-17)20-13-26(25-24-20)11-9-15-10-12-28-14-15/h1-8,10,12-14H,9,11,22H2,(H,23,27)
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n/an/a 1.90E+4n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length C-terminal GST-tagged HDAC1 expressed in baculovirus Sf9 insect cells using HDAC Glo I/II substrate by Ki...

J Med Chem 62: 9375-9414 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00359
BindingDB Entry DOI: 10.7270/Q2BR8WFX
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50121210
PNG
(CHEMBL3622374)
Show SMILES Nc1ccccc1NC(=O)c1ccc(cc1)-c1cn(CCc2ccsc2)nn1
Show InChI InChI=1S/C21H19N5OS/c22-18-3-1-2-4-19(18)23-21(27)17-7-5-16(6-8-17)20-13-26(25-24-20)11-9-15-10-12-28-14-15/h1-8,10,12-14H,9,11,22H2,(H,23,27)
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n/an/a 1.90E+4n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 in human HeLa nuclear extracts by fluorometric assay

J Med Chem 58: 7611-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00229
BindingDB Entry DOI: 10.7270/Q2QZ2CSD
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Schistosoma mansoni)		BDBM50121210
PNG
(CHEMBL3622374)
Show SMILES Nc1ccccc1NC(=O)c1ccc(cc1)-c1cn(CCc2ccsc2)nn1
Show InChI InChI=1S/C21H19N5OS/c22-18-3-1-2-4-19(18)23-21(27)17-7-5-16(6-8-17)20-13-26(25-24-20)11-9-15-10-12-28-14-15/h1-8,10,12-14H,9,11,22H2,(H,23,27)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay

Bioorg Med Chem 25: 2105-2132 (2017)


Article DOI: 10.1016/j.bmc.2017.02.020
BindingDB Entry DOI: 10.7270/Q2PG1V0C
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))		BDBM50121210
PNG
(CHEMBL3622374)
Show SMILES Nc1ccccc1NC(=O)c1ccc(cc1)-c1cn(CCc2ccsc2)nn1
Show InChI InChI=1S/C21H19N5OS/c22-18-3-1-2-4-19(18)23-21(27)17-7-5-16(6-8-17)20-13-26(25-24-20)11-9-15-10-12-28-14-15/h1-8,10,12-14H,9,11,22H2,(H,23,27)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human KDAC8 by fluorescence assay

J Med Chem 59: 1613-33 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01632
BindingDB Entry DOI: 10.7270/Q2SB47MP
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50121210
PNG
(CHEMBL3622374)
Show SMILES Nc1ccccc1NC(=O)c1ccc(cc1)-c1cn(CCc2ccsc2)nn1
Show InChI InChI=1S/C21H19N5OS/c22-18-3-1-2-4-19(18)23-21(27)17-7-5-16(6-8-17)20-13-26(25-24-20)11-9-15-10-12-28-14-15/h1-8,10,12-14H,9,11,22H2,(H,23,27)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human KDAC6 by fluorescence assay

J Med Chem 59: 1613-33 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01632
BindingDB Entry DOI: 10.7270/Q2SB47MP
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50121210
PNG
(CHEMBL3622374)
Show SMILES Nc1ccccc1NC(=O)c1ccc(cc1)-c1cn(CCc2ccsc2)nn1
Show InChI InChI=1S/C21H19N5OS/c22-18-3-1-2-4-19(18)23-21(27)17-7-5-16(6-8-17)20-13-26(25-24-20)11-9-15-10-12-28-14-15/h1-8,10,12-14H,9,11,22H2,(H,23,27)
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50121210
PNG
(CHEMBL3622374)
Show SMILES Nc1ccccc1NC(=O)c1ccc(cc1)-c1cn(CCc2ccsc2)nn1
Show InChI InChI=1S/C21H19N5OS/c22-18-3-1-2-4-19(18)23-21(27)17-7-5-16(6-8-17)20-13-26(25-24-20)11-9-15-10-12-28-14-15/h1-8,10,12-14H,9,11,22H2,(H,23,27)
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n/an/a>1.00E+5n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50121210
PNG
(CHEMBL3622374)
Show SMILES Nc1ccccc1NC(=O)c1ccc(cc1)-c1cn(CCc2ccsc2)nn1
Show InChI InChI=1S/C21H19N5OS/c22-18-3-1-2-4-19(18)23-21(27)17-7-5-16(6-8-17)20-13-26(25-24-20)11-9-15-10-12-28-14-15/h1-8,10,12-14H,9,11,22H2,(H,23,27)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged HDAC6 expressed in insect cells using Fluor de Lys as substrate by fluorescence assay

J Med Chem 62: 9375-9414 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00359
BindingDB Entry DOI: 10.7270/Q2BR8WFX
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))		BDBM50121210
PNG
(CHEMBL3622374)
Show SMILES Nc1ccccc1NC(=O)c1ccc(cc1)-c1cn(CCc2ccsc2)nn1
Show InChI InChI=1S/C21H19N5OS/c22-18-3-1-2-4-19(18)23-21(27)17-7-5-16(6-8-17)20-13-26(25-24-20)11-9-15-10-12-28-14-15/h1-8,10,12-14H,9,11,22H2,(H,23,27)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length C-terminal GST-tagged HDAC4 (627 to end residues) expressed in baculovirus Sf9 insect cells using HDAC cl...

J Med Chem 62: 9375-9414 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00359
BindingDB Entry DOI: 10.7270/Q2BR8WFX
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))		BDBM50121210
PNG
(CHEMBL3622374)
Show SMILES Nc1ccccc1NC(=O)c1ccc(cc1)-c1cn(CCc2ccsc2)nn1
Show InChI InChI=1S/C21H19N5OS/c22-18-3-1-2-4-19(18)23-21(27)17-7-5-16(6-8-17)20-13-26(25-24-20)11-9-15-10-12-28-14-15/h1-8,10,12-14H,9,11,22H2,(H,23,27)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 (unknown origin) using Fluoro-Substrate Peptide as substrate by fluorescence assay

J Med Chem 62: 9375-9414 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00359
BindingDB Entry DOI: 10.7270/Q2BR8WFX
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))		BDBM50121210
PNG
(CHEMBL3622374)
Show SMILES Nc1ccccc1NC(=O)c1ccc(cc1)-c1cn(CCc2ccsc2)nn1
Show InChI InChI=1S/C21H19N5OS/c22-18-3-1-2-4-19(18)23-21(27)17-7-5-16(6-8-17)20-13-26(25-24-20)11-9-15-10-12-28-14-15/h1-8,10,12-14H,9,11,22H2,(H,23,27)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HDAC (unknown origin) using Fluoro-Substrate Peptide as substrate by fluorescence assay

J Med Chem 62: 9375-9414 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00359
BindingDB Entry DOI: 10.7270/Q2BR8WFX
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))		BDBM50121210
PNG
(CHEMBL3622374)
Show SMILES Nc1ccccc1NC(=O)c1ccc(cc1)-c1cn(CCc2ccsc2)nn1
Show InChI InChI=1S/C21H19N5OS/c22-18-3-1-2-4-19(18)23-21(27)17-7-5-16(6-8-17)20-13-26(25-24-20)11-9-15-10-12-28-14-15/h1-8,10,12-14H,9,11,22H2,(H,23,27)
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UniChem

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Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 in human HeLa nuclear extracts by fluorometric assay

J Med Chem 58: 7611-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00229
BindingDB Entry DOI: 10.7270/Q2QZ2CSD
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))		BDBM50121210
PNG
(CHEMBL3622374)
Show SMILES Nc1ccccc1NC(=O)c1ccc(cc1)-c1cn(CCc2ccsc2)nn1
Show InChI InChI=1S/C21H19N5OS/c22-18-3-1-2-4-19(18)23-21(27)17-7-5-16(6-8-17)20-13-26(25-24-20)11-9-15-10-12-28-14-15/h1-8,10,12-14H,9,11,22H2,(H,23,27)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HDAC4 in human HeLa nuclear extracts by fluorometric assay

J Med Chem 58: 7611-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00229
BindingDB Entry DOI: 10.7270/Q2QZ2CSD
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))		BDBM50121210
PNG
(CHEMBL3622374)
Show SMILES Nc1ccccc1NC(=O)c1ccc(cc1)-c1cn(CCc2ccsc2)nn1
Show InChI InChI=1S/C21H19N5OS/c22-18-3-1-2-4-19(18)23-21(27)17-7-5-16(6-8-17)20-13-26(25-24-20)11-9-15-10-12-28-14-15/h1-8,10,12-14H,9,11,22H2,(H,23,27)
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Histone deacetylase 5


(Homo sapiens (Human))		BDBM50121210
PNG
(CHEMBL3622374)
Show SMILES Nc1ccccc1NC(=O)c1ccc(cc1)-c1cn(CCc2ccsc2)nn1
Show InChI InChI=1S/C21H19N5OS/c22-18-3-1-2-4-19(18)23-21(27)17-7-5-16(6-8-17)20-13-26(25-24-20)11-9-15-10-12-28-14-15/h1-8,10,12-14H,9,11,22H2,(H,23,27)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HDAC5 in human HeLa nuclear extracts by fluorometric assay

J Med Chem 58: 7611-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00229
BindingDB Entry DOI: 10.7270/Q2QZ2CSD
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50121210
PNG
(CHEMBL3622374)
Show SMILES Nc1ccccc1NC(=O)c1ccc(cc1)-c1cn(CCc2ccsc2)nn1
Show InChI InChI=1S/C21H19N5OS/c22-18-3-1-2-4-19(18)23-21(27)17-7-5-16(6-8-17)20-13-26(25-24-20)11-9-15-10-12-28-14-15/h1-8,10,12-14H,9,11,22H2,(H,23,27)
PDB
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KEGG

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CHEMBL
MCE
PC cid
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UniChem

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Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 in human HeLa nuclear extracts by fluorometric assay

J Med Chem 58: 7611-33 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00229
BindingDB Entry DOI: 10.7270/Q2QZ2CSD
More data for this
Ligand-Target Pair