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14 molecules are shown

Compile data set for download or QSAR
Wt: 557.6
BDBM16037
Wt: 570.7
BDBM16720
Wt: 527.6
BDBM16689
Wt: 526.6
BDBM16690
Wt: 639.7
BDBM16691
Wt: 653.8
BDBM16692
Wt: 667.8
BDBM16693
Wt: 681.8
BDBM16694
Wt: 683.8
BDBM16695
Wt: 745.9
BDBM16696
Wt: 625.7
BDBM16697
Wt: 637.7
BDBM16698
Wt: 687.8
BDBM16699
Wt: 695.8
BDBM16700

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 17 hits for monomerid = 16037,16720,16689,16690,16691,16692,16693,16694,16695,16696,16697,16698,16699,16700   
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
Beta-secretase 1


(Homo sapiens (Human))
BDBM16689
PNG
(1,3,5-trisubstituted aromatic scaffold, 2a | 1-N-[...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@H](CO)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1
Show InChI InChI=1S/C27H30FN3O5S/c1-18(20-9-11-23(28)12-10-20)29-26(33)21-14-22(16-25(15-21)31(2)37(3,35)36)27(34)30-24(17-32)13-19-7-5-4-6-8-19/h4-12,14-16,18,24,32H,13,17H2,1-3H3,(H,29,33)(H,30,34)/t18-,24+/m1/s1
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Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...


Bioorg Med Chem Lett 16: 3635-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.076
BindingDB Entry DOI: 10.7270/Q27P8WN0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16689
PNG
(1,3,5-trisubstituted aromatic scaffold, 2a | 1-N-[...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@H](CO)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1
Show InChI InChI=1S/C27H30FN3O5S/c1-18(20-9-11-23(28)12-10-20)29-26(33)21-14-22(16-25(15-21)31(2)37(3,35)36)27(34)30-24(17-32)13-19-7-5-4-6-8-19/h4-12,14-16,18,24,32H,13,17H2,1-3H3,(H,29,33)(H,30,34)/t18-,24+/m1/s1
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Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal histidine-tagged BACE1 expressed in baculovirus-infected insect cells by FRET assay


Bioorg Med Chem 17: 1600-13 (2009)


Article DOI: 10.1016/j.bmc.2008.12.067
BindingDB Entry DOI: 10.7270/Q24J0F0R
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16691
PNG
(1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmeth...)
Show SMILES CC(C)CNC(=O)CNC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)N(C)S(C)(=O)=O
Show InChI InChI=1S/C33H42FN5O5S/c1-22(2)19-36-31(40)21-35-20-29(15-24-9-7-6-8-10-24)38-33(42)27-16-26(17-30(18-27)39(4)45(5,43)44)32(41)37-23(3)25-11-13-28(34)14-12-25/h6-14,16-18,22-23,29,35H,15,19-21H2,1-5H3,(H,36,40)(H,37,41)(H,38,42)/t23-,29+/m1/s1
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Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...


Bioorg Med Chem Lett 16: 3635-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.076
BindingDB Entry DOI: 10.7270/Q27P8WN0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16692
PNG
(1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmeth...)
Show SMILES CC(C)CNC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)N(C)S(C)(=O)=O
Show InChI InChI=1S/C34H44FN5O5S/c1-22(2)20-37-32(41)24(4)36-21-30(16-25-10-8-7-9-11-25)39-34(43)28-17-27(18-31(19-28)40(5)46(6,44)45)33(42)38-23(3)26-12-14-29(35)15-13-26/h7-15,17-19,22-24,30,36H,16,20-21H2,1-6H3,(H,37,41)(H,38,42)(H,39,43)/t23-,24+,30+/m1/s1
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Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...


Bioorg Med Chem Lett 16: 3635-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.076
BindingDB Entry DOI: 10.7270/Q27P8WN0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM16693
PNG
(1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmeth...)
Show SMILES CC[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)N(C)S(C)(=O)=O)C(=O)NCC(C)C
Show InChI InChI=1S/C35H46FN5O5S/c1-7-32(35(44)38-21-23(2)3)37-22-30(17-25-11-9-8-10-12-25)40-34(43)28-18-27(19-31(20-28)41(5)47(6,45)46)33(42)39-24(4)26-13-15-29(36)16-14-26/h8-16,18-20,23-24,30,32,37H,7,17,21-22H2,1-6H3,(H,38,44)(H,39,42)(H,40,43)/t24-,30+,32+/m1/s1
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Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...


Bioorg Med Chem Lett 16: 3635-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.076
BindingDB Entry DOI: 10.7270/Q27P8WN0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16694
PNG
(1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmeth...)
Show SMILES CCC[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)N(C)S(C)(=O)=O)C(=O)NCC(C)C
Show InChI InChI=1S/C36H48FN5O5S/c1-7-11-33(36(45)39-22-24(2)3)38-23-31(18-26-12-9-8-10-13-26)41-35(44)29-19-28(20-32(21-29)42(5)48(6,46)47)34(43)40-25(4)27-14-16-30(37)17-15-27/h8-10,12-17,19-21,24-25,31,33,38H,7,11,18,22-23H2,1-6H3,(H,39,45)(H,40,43)(H,41,44)/t25-,31+,33+/m1/s1
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Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...


Bioorg Med Chem Lett 16: 3635-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.076
BindingDB Entry DOI: 10.7270/Q27P8WN0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16695
PNG
(1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-{[(...)
Show SMILES CC(C)CNC(=O)[C@H](CCO)NC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)N(C)S(C)(=O)=O
Show InChI InChI=1S/C35H46FN5O6S/c1-23(2)21-38-35(45)32(15-16-42)37-22-30(17-25-9-7-6-8-10-25)40-34(44)28-18-27(19-31(20-28)41(4)48(5,46)47)33(43)39-24(3)26-11-13-29(36)14-12-26/h6-14,18-20,23-24,30,32,37,42H,15-17,21-22H2,1-5H3,(H,38,45)(H,39,43)(H,40,44)/t24-,30+,32+/m1/s1
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Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...


Bioorg Med Chem Lett 16: 3635-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.076
BindingDB Entry DOI: 10.7270/Q27P8WN0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16696
PNG
(1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-{[(...)
Show SMILES CC(C)CNC(=O)[C@H](CCS(C)(=O)=O)NC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)N(C)S(C)(=O)=O
Show InChI InChI=1S/C36H48FN5O7S2/c1-24(2)22-39-36(45)33(16-17-50(5,46)47)38-23-31(18-26-10-8-7-9-11-26)41-35(44)29-19-28(20-32(21-29)42(4)51(6,48)49)34(43)40-25(3)27-12-14-30(37)15-13-27/h7-15,19-21,24-25,31,33,38H,16-18,22-23H2,1-6H3,(H,39,45)(H,40,43)(H,41,44)/t25-,31+,33+/m1/s1
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Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...


Bioorg Med Chem Lett 16: 3635-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.076
BindingDB Entry DOI: 10.7270/Q27P8WN0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16697
PNG
(1-N-[(2S)-1-{[(1S)-1-(ethylcarbamoyl)ethyl]amino}-...)
Show SMILES CCNC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)N(C)S(C)(=O)=O
Show InChI InChI=1S/C32H40FN5O5S/c1-6-34-30(39)22(3)35-20-28(16-23-10-8-7-9-11-23)37-32(41)26-17-25(18-29(19-26)38(4)44(5,42)43)31(40)36-21(2)24-12-14-27(33)15-13-24/h7-15,17-19,21-22,28,35H,6,16,20H2,1-5H3,(H,34,39)(H,36,40)(H,37,41)/t21-,22+,28+/m1/s1
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Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...


Bioorg Med Chem Lett 16: 3635-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.076
BindingDB Entry DOI: 10.7270/Q27P8WN0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16698
PNG
(1-N-[(2S)-1-{[(1S)-1-(cyclopropylcarbamoyl)ethyl]a...)
Show SMILES C[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)N(C)S(C)(=O)=O)C(=O)NC1CC1
Show InChI InChI=1S/C33H40FN5O5S/c1-21(24-10-12-27(34)13-11-24)36-32(41)25-17-26(19-30(18-25)39(3)45(4,43)44)33(42)38-29(16-23-8-6-5-7-9-23)20-35-22(2)31(40)37-28-14-15-28/h5-13,17-19,21-22,28-29,35H,14-16,20H2,1-4H3,(H,36,41)(H,37,40)(H,38,42)/t21-,22+,29+/m1/s1
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Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...


Bioorg Med Chem Lett 16: 3635-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.076
BindingDB Entry DOI: 10.7270/Q27P8WN0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16699
PNG
(1-N-[(2S)-1-{[(1S)-1-(benzylcarbamoyl)ethyl]amino}...)
Show SMILES C[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)N(C)S(C)(=O)=O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C37H42FN5O5S/c1-25(29-15-17-32(38)18-16-29)41-36(45)30-20-31(22-34(21-30)43(3)49(4,47)48)37(46)42-33(19-27-11-7-5-8-12-27)24-39-26(2)35(44)40-23-28-13-9-6-10-14-28/h5-18,20-22,25-26,33,39H,19,23-24H2,1-4H3,(H,40,44)(H,41,45)(H,42,46)/t25-,26+,33+/m1/s1
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Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...


Bioorg Med Chem Lett 16: 3635-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.076
BindingDB Entry DOI: 10.7270/Q27P8WN0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16700
PNG
(1-[(2S)-2-{[(2S)-2-[(3-{[(1R)-1-(4-fluorophenyl)et...)
Show SMILES C[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)N(C)S(C)(=O)=O)C(=O)N1CCCC1C(O)=O
Show InChI InChI=1S/C35H42FN5O7S/c1-22(25-12-14-28(36)15-13-25)38-32(42)26-18-27(20-30(19-26)40(3)49(4,47)48)33(43)39-29(17-24-9-6-5-7-10-24)21-37-23(2)34(44)41-16-8-11-31(41)35(45)46/h5-7,9-10,12-15,18-20,22-23,29,31,37H,8,11,16-17,21H2,1-4H3,(H,38,42)(H,39,43)(H,45,46)/t22-,23+,29+,31?/m1/s1
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Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...


Bioorg Med Chem Lett 16: 3635-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.076
BindingDB Entry DOI: 10.7270/Q27P8WN0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16693
PNG
(1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmeth...)
Show SMILES CC[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)N(C)S(C)(=O)=O)C(=O)NCC(C)C
Show InChI InChI=1S/C35H46FN5O5S/c1-7-32(35(44)38-21-23(2)3)37-22-30(17-25-11-9-8-10-12-25)40-34(43)28-18-27(19-31(20-28)41(5)47(6,45)46)33(42)39-24(4)26-13-15-29(36)16-14-26/h8-16,18-20,23-24,30,32,37H,7,17,21-22H2,1-6H3,(H,38,44)(H,39,42)(H,40,43)/t24-,30+,32+/m1/s1
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Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...


J Med Chem 49: 6147-50 (2006)


Article DOI: 10.1021/jm060884i
BindingDB Entry DOI: 10.7270/Q2VD6WQZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16720
PNG
((2S)-2-({[18-(N-methylmethanesulfonamido)-2-oxo-3-...)
Show SMILES CC[C@H](NCC1Cc2cccc(CCCCCc3cc(cc(c3)C(=O)N1)N(C)S(C)(=O)=O)c2)C(=O)NCC(C)C
Show InChI InChI=1S/C31H46N4O4S/c1-6-29(31(37)33-20-22(2)3)32-21-27-17-24-14-10-13-23(15-24)11-8-7-9-12-25-16-26(30(36)34-27)19-28(18-25)35(4)40(5,38)39/h10,13-16,18-19,22,27,29,32H,6-9,11-12,17,20-21H2,1-5H3,(H,33,37)(H,34,36)/t27?,29-/m0/s1
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Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...


J Med Chem 49: 6147-50 (2006)


Article DOI: 10.1021/jm060884i
BindingDB Entry DOI: 10.7270/Q2VD6WQZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16037
PNG
(1-N-(2-benzyl-1,3-dihydroxypropan-2-yl)-3-N-[(1R)-...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)NC(CO)(CO)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1
Show InChI InChI=1S/C28H32FN3O6S/c1-19(21-9-11-24(29)12-10-21)30-26(35)22-13-23(15-25(14-22)32(2)39(3,37)38)27(36)31-28(17-33,18-34)16-20-7-5-4-6-8-20/h4-15,19,33-34H,16-18H2,1-3H3,(H,30,35)(H,31,36)/t19-/m1/s1
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Merck Research Laboratories



Assay Description
For BACE activity assay using recombinant MBP-APP_NFEV substrate, BACE was incubated with purified MBP-APP_NFEV substrate in reaction buffer containi...


J Med Chem 49: 7270-3 (2006)


Article DOI: 10.1021/jm061046r
BindingDB Entry DOI: 10.7270/Q2513WGP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16689
PNG
(1,3,5-trisubstituted aromatic scaffold, 2a | 1-N-[...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@H](CO)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1
Show InChI InChI=1S/C27H30FN3O5S/c1-18(20-9-11-23(28)12-10-20)29-26(33)21-14-22(16-25(15-21)31(2)37(3,35)36)27(34)30-24(17-32)13-19-7-5-4-6-8-19/h4-12,14-16,18,24,32H,13,17H2,1-3H3,(H,29,33)(H,30,34)/t18-,24+/m1/s1
PDB
MMDB

KEGG

B.MOAD
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a<1.00E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs...


Bioorg Med Chem 17: 1600-13 (2009)


Article DOI: 10.1016/j.bmc.2008.12.067
BindingDB Entry DOI: 10.7270/Q24J0F0R
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16690
PNG
(1,3,5-trisubstituted aromatic scaffold, 2b | 1-N-[...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@H](CN)Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1
Show InChI InChI=1S/C27H31FN4O4S/c1-18(20-9-11-23(28)12-10-20)30-26(33)21-14-22(16-25(15-21)32(2)37(3,35)36)27(34)31-24(17-29)13-19-7-5-4-6-8-19/h4-12,14-16,18,24H,13,17,29H2,1-3H3,(H,30,33)(H,31,34)/t18-,24+/m1/s1
PDB
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KEGG

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PC sid
UniChem

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PubMed
n/an/a 5.90E+3n/an/an/an/a4.522



Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...


Bioorg Med Chem Lett 16: 3635-8 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.076
BindingDB Entry DOI: 10.7270/Q27P8WN0
More data for this
Ligand-Target Pair