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13 similar compounds to monomer 50130694

Wt: 262.2
BDBM50004773
Wt: 226.2
BDBM50018445
Purchase
Wt: 244.2
BDBM50132287
Purchase
Wt: 221.2
BDBM50007913
Wt: 297.2
BDBM50020628
Wt: 407.4
BDBM50020634
Wt: 311.3
BDBM50028589
Wt: 194.2
BDBM50037712
Wt: 324.4
BDBM50052264
Wt: 421.4
BDBM50130677
Wt: 403.4
BDBM50130680
Wt: 439.4
BDBM50130678
Wt: 268.3
BDBM50173575

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 20 hits for monomerid = 50004773,50018445,50132287,50007913,50020628,50020634,50028589,50037712,50052264,50130677,50130680,50130678,50173575   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50132287
PNG
(1-((2R,4S,5R)-4-fluoro-5-(hydroxymethyl)tetrahydro...)
Show SMILES Cc1cn([C@H]2C[C@H](F)[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H13FN2O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4H2,1H3,(H,12,15,16)/t6-,7+,8+/m0/s1
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2.80E+4n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidine monophosphate kinase (TMPK) in Mycobacterium tuberculosis


Bioorg Med Chem Lett 13: 3045-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00643-7
BindingDB Entry DOI: 10.7270/Q237798X
More data for this
Ligand-Target Pair
Thymidine kinase


(Rattus norvegicus)
BDBM50018445
PNG
(1-((2R,5S)-5-(hydroxymethyl)-tetrahydrofuran-2-yl)...)
Show SMILES Cc1cn([C@H]2CC[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H14N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h4,7-8,13H,2-3,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1
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4.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibition against rat cytoplasmic Thymidine kinase


J Med Chem 25: 644-9 (1982)


Article DOI: 10.1021/jm00348a007
BindingDB Entry DOI: 10.7270/Q2GQ6ZBJ
More data for this
Ligand-Target Pair
Thymidine kinase 2


(Rattus norvegicus)
BDBM50018445
PNG
(1-((2R,5S)-5-(hydroxymethyl)-tetrahydrofuran-2-yl)...)
Show SMILES Cc1cn([C@H]2CC[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H14N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h4,7-8,13H,2-3,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1
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8.80E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibition against rat mitochondrial thymidine kinase


J Med Chem 25: 644-9 (1982)


Article DOI: 10.1021/jm00348a007
BindingDB Entry DOI: 10.7270/Q2GQ6ZBJ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50020634
PNG
(CHEMBL3290484)
Show SMILES CN1CCN(CCOc2ccc(\C=C3/Oc4c(cccc4C(N)=O)C3=O)cc2)CC1
Show InChI InChI=1S/C23H25N3O4/c1-25-9-11-26(12-10-25)13-14-29-17-7-5-16(6-8-17)15-20-21(27)18-3-2-4-19(23(24)28)22(18)30-20/h2-8,15H,9-14H2,1H3,(H2,24,28)/b20-15-
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n/an/a 114n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50028589
PNG
(CHEMBL3338948)
Show SMILES Fc1ccc(Cc2nn3c(nnc3s2)-c2cccnc2)cc1
Show InChI InChI=1S/C15H10FN5S/c16-12-5-3-10(4-6-12)8-13-20-21-14(18-19-15(21)22-13)11-2-1-7-17-9-11/h1-7,9H,8H2
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n/an/a 7.99E+4n/an/an/an/an/an/a



Quaid-i-Azam University

Curated by ChEMBL


Assay Description
Inhibition of human BChE by Ellman's method


Bioorg Med Chem 22: 6163-73 (2014)


Article DOI: 10.1016/j.bmc.2014.08.026
BindingDB Entry DOI: 10.7270/Q2JQ12M3
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50037712
PNG
(CHEMBL3358206)
Show SMILES NC(=S)c1csc2ccncc12
Show InChI InChI=1S/C8H6N2S2/c9-8(11)6-4-12-7-1-2-10-3-5(6)7/h1-4H,(H2,9,11)
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n/an/a 6.60E+3n/an/an/an/an/an/a



University of Eastern Finland

Curated by ChEMBL


Assay Description
Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay


Bioorg Med Chem 22: 6655-64 (2015)


Article DOI: 10.1016/j.bmc.2014.10.001
BindingDB Entry DOI: 10.7270/Q2V40WT8
More data for this
Ligand-Target Pair
Lactate dehydrogenase A (LDHA)


(Homo sapiens (Human))
BDBM50052264
PNG
(CHEMBL3318510)
Show SMILES Cc1ccccc1CSC1=C(O)CC(CC1=O)c1ccccc1
Show InChI InChI=1S/C20H20O2S/c1-14-7-5-6-10-16(14)13-23-20-18(21)11-17(12-19(20)22)15-8-3-2-4-9-15/h2-10,17,21H,11-13H2,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carboxy-terminal His-tagged LDHA by UV endpoint assay


Bioorg Med Chem Lett 24: 3764-71 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.076
BindingDB Entry DOI: 10.7270/Q2445P46
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50130677
PNG
(CHEMBL3634379)
Show SMILES Cn1cc(NC(=O)c2ccc3ccc(N[C@@H]4CCCC[C@@H]4N)nn23)c(n1)C(F)(F)F
Show InChI InChI=1S/C19H22F3N7O/c1-28-10-14(17(27-28)19(20,21)22)25-18(30)15-8-6-11-7-9-16(26-29(11)15)24-13-5-3-2-4-12(13)23/h6-10,12-13H,2-5,23H2,1H3,(H,24,26)(H,25,30)/t12-,13+/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin)


Bioorg Med Chem Lett 25: 5384-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.028
BindingDB Entry DOI: 10.7270/Q2WS8W3R
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50130678
PNG
(CHEMBL3634380)
Show SMILES Cn1cc(NC(=O)c2csc3ncc(N[C@@H]4CCCC[C@@H]4N)nc23)c(n1)C(F)(F)F
Show InChI InChI=1S/C18H20F3N7OS/c1-28-7-12(15(27-28)18(19,20)21)25-16(29)9-8-30-17-14(9)26-13(6-23-17)24-11-5-3-2-4-10(11)22/h6-8,10-11H,2-5,22H2,1H3,(H,24,26)(H,25,29)/t10-,11+/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin)


Bioorg Med Chem Lett 25: 5384-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.028
BindingDB Entry DOI: 10.7270/Q2WS8W3R
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50130680
PNG
(CHEMBL3634382)
Show SMILES Cn1cc(NC(=O)c2ccc3ccc(N[C@@H]4CCCC[C@@H]4N)nn23)c(n1)C(F)F
Show InChI InChI=1S/C19H23F2N7O/c1-27-10-14(17(26-27)18(20)21)24-19(29)15-8-6-11-7-9-16(25-28(11)15)23-13-5-3-2-4-12(13)22/h6-10,12-13,18H,2-5,22H2,1H3,(H,23,25)(H,24,29)/t12-,13+/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin)


Bioorg Med Chem Lett 25: 5384-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.028
BindingDB Entry DOI: 10.7270/Q2WS8W3R
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50130677
PNG
(CHEMBL3634379)
Show SMILES Cn1cc(NC(=O)c2ccc3ccc(N[C@@H]4CCCC[C@@H]4N)nn23)c(n1)C(F)(F)F
Show InChI InChI=1S/C19H22F3N7O/c1-28-10-14(17(27-28)19(20,21)22)25-18(30)15-8-6-11-7-9-16(26-29(11)15)24-13-5-3-2-4-12(13)23/h6-10,12-13H,2-5,23H2,1H3,(H,24,26)(H,25,30)/t12-,13+/m0/s1
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n/an/a 44n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 in human PBMC


Bioorg Med Chem Lett 25: 5384-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.028
BindingDB Entry DOI: 10.7270/Q2WS8W3R
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50130678
PNG
(CHEMBL3634380)
Show SMILES Cn1cc(NC(=O)c2csc3ncc(N[C@@H]4CCCC[C@@H]4N)nc23)c(n1)C(F)(F)F
Show InChI InChI=1S/C18H20F3N7OS/c1-28-7-12(15(27-28)18(19,20)21)25-16(29)9-8-30-17-14(9)26-13(6-23-17)24-11-5-3-2-4-10(11)22/h6-8,10-11H,2-5,22H2,1H3,(H,24,26)(H,25,29)/t10-,11+/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 in human PBMC


Bioorg Med Chem Lett 25: 5384-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.028
BindingDB Entry DOI: 10.7270/Q2WS8W3R
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50130680
PNG
(CHEMBL3634382)
Show SMILES Cn1cc(NC(=O)c2ccc3ccc(N[C@@H]4CCCC[C@@H]4N)nn23)c(n1)C(F)F
Show InChI InChI=1S/C19H23F2N7O/c1-27-10-14(17(26-27)18(20)21)24-19(29)15-8-6-11-7-9-16(25-28(11)15)23-13-5-3-2-4-12(13)22/h6-10,12-13,18H,2-5,22H2,1H3,(H,23,25)(H,24,29)/t12-,13+/m0/s1
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n/an/a 25n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 in human PBMC


Bioorg Med Chem Lett 25: 5384-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.028
BindingDB Entry DOI: 10.7270/Q2WS8W3R
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50173575
PNG
(CHEMBL3809395)
Show SMILES O=C(NCCCc1ccccc1)NCc1ccccc1
Show InChI InChI=1S/C17H20N2O/c20-17(19-14-16-10-5-2-6-11-16)18-13-7-12-15-8-3-1-4-9-15/h1-6,8-11H,7,12-14H2,(H2,18,19,20)
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n/an/a 3.26E+3n/an/an/an/an/an/a



Chungnam National University

Curated by ChEMBL


Assay Description
Inhibition of soluble epoxide hydrolase (unknown origin) using 14,15-EET as substrate incubated for 20 mins by LC-MS/MS analysis


Eur J Med Chem 117: 113-24 (2016)


Article DOI: 10.1016/j.ejmech.2016.04.015
BindingDB Entry DOI: 10.7270/Q2S75J7T
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50004773
PNG
(1-(4,4-Difluoro-5-hydroxymethyl-tetrahydro-furan-2...)
Show SMILES Cc1cn([C@H]2CC(F)(F)[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H12F2N2O4/c1-5-3-14(9(17)13-8(5)16)7-2-10(11,12)6(4-15)18-7/h3,6-7,15H,2,4H2,1H3,(H,13,16,17)/t6-,7-/m1/s1
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n/an/a 8.80E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Concentration required to inhibit HIV reverse transcriptase


J Med Chem 35: 3369-72 (1992)


Article DOI: 10.1021/jm00096a011
BindingDB Entry DOI: 10.7270/Q2N58N04
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50018445
PNG
(1-((2R,5S)-5-(hydroxymethyl)-tetrahydrofuran-2-yl)...)
Show SMILES Cc1cn([C@H]2CC[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H14N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h4,7-8,13H,2-3,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1
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n/an/a<50n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of Shh signaling in mouse Shh-light2 cells by Gli-dependent firefly luciferase reporter gene assay


J Med Chem 35: 3369-72 (1992)


Article DOI: 10.1021/jm00096a011
BindingDB Entry DOI: 10.7270/Q2N58N04
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50020628
PNG
(CHEMBL3290478)
Show SMILES NC(=O)c1cccc2C(=O)\C(Oc12)=C\c1cc(O)cc(O)c1
Show InChI InChI=1S/C16H11NO5/c17-16(21)12-3-1-2-11-14(20)13(22-15(11)12)6-8-4-9(18)7-10(19)5-8/h1-7,18-19H,(H2,17,21)/b13-6-
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n/an/a>1.00E+4n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate after 60 mins by spectrophotometry


J Med Chem 57: 5579-601 (2014)


Article DOI: 10.1021/jm5002502
BindingDB Entry DOI: 10.7270/Q28C9XSS
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50132287
PNG
(1-((2R,4S,5R)-4-fluoro-5-(hydroxymethyl)tetrahydro...)
Show SMILES Cc1cn([C@H]2C[C@H](F)[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H13FN2O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4H2,1H3,(H,12,15,16)/t6-,7+,8+/m0/s1
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n/an/a<50n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of Shh signaling in mouse Shh-light2 cells by Gli-dependent firefly luciferase reporter gene assay


J Med Chem 35: 3369-72 (1992)


Article DOI: 10.1021/jm00096a011
BindingDB Entry DOI: 10.7270/Q2N58N04
More data for this
Ligand-Target Pair
exonuclease V (RecBCD complex), alpha chain


(Escherichia coli str. K-12 substr. MG1655)
BDBM50018445
PNG
(1-((2R,5S)-5-(hydroxymethyl)-tetrahydrofuran-2-yl)...)
Show SMILES Cc1cn([C@H]2CC[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H14N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h4,7-8,13H,2-3,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1
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n/an/a 6.05E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
Gamma-butyrobetaine dioxygenase


(Homo sapiens)
BDBM50007913
PNG
(CHEMBL3234346)
Show SMILES C[N+](C)(CCCC([O-])=O)Cc1ccccc1
Show InChI InChI=1S/C13H19NO2/c1-14(2,10-6-9-13(15)16)11-12-7-4-3-5-8-12/h3-5,7-8H,6,9-11H2,1-2H3
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n/an/a>1.00E+6n/an/an/an/an/an/a



Latvian Biomedical Research and Study centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BBOX expressed in Saccharomyces cerevisiae AH22 assessed as formation of carnitine from gamma-butyrobetaine preincuba...


J Med Chem 57: 2213-36 (2014)


Article DOI: 10.1021/jm401603e
BindingDB Entry DOI: 10.7270/Q22N53TP
More data for this
Ligand-Target Pair