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Compile Data Set for Download or QSAR

Found 487 hits with Last Name = 'kesicki' and Initial = 'ea'   
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
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27700
PNG
(3,5-dimethyl-4,5,7-triazatricyclo[7.4.0.0^{2,6}]tr...)
Show SMILES Cc1nn(C)c2[nH]c(=O)c3CCCCc3c12
Show InChI InChI=1S/C12H15N3O/c1-7-10-8-5-3-4-6-9(8)12(16)13-11(10)15(2)14-7/h3-6H2,1-2H3,(H,13,16)
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n/an/a 2.20n/an/an/an/a8.023



Deltagen Research Laboratories



Assay Description
To assess the inhibitory activity of novel inhibitors, the PARP-1 enzyme assay was carried out in reaction mixture consisting of Escherichia coli str...


Bioorg Med Chem Lett 18: 5126-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.091
BindingDB Entry DOI: 10.7270/Q29S1PCX
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27685
PNG
(2-{4-[(dimethylamino)methyl]phenyl}-3,10-diazatric...)
Show SMILES CN(C)Cc1ccc(cc1)-c1[nH]c2cccc3C(=O)NCCc1c23
Show InChI InChI=1S/C20H21N3O/c1-23(2)12-13-6-8-14(9-7-13)19-15-10-11-21-20(24)16-4-3-5-17(22-19)18(15)16/h3-9,22H,10-12H2,1-2H3,(H,21,24)
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n/an/a 5n/an/an/an/a8.023



Deltagen Research Laboratories



Assay Description
To assess the inhibitory activity of novel inhibitors, the PARP-1 enzyme assay was carried out in reaction mixture consisting of Escherichia coli str...


Bioorg Med Chem Lett 18: 5126-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.091
BindingDB Entry DOI: 10.7270/Q29S1PCX
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27702
PNG
(5-methyl-3-(thiophen-2-yl)-4,5,7-triazatricyclo[7....)
Show SMILES Cn1nc(-c2cccs2)c2c3CCCCc3c(=O)[nH]c12
Show InChI InChI=1S/C15H15N3OS/c1-18-14-12(13(17-18)11-7-4-8-20-11)9-5-2-3-6-10(9)15(19)16-14/h4,7-8H,2-3,5-6H2,1H3,(H,16,19)
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n/an/a 6.90n/an/an/an/a8.023



Deltagen Research Laboratories



Assay Description
To assess the inhibitory activity of novel inhibitors, the PARP-1 enzyme assay was carried out in reaction mixture consisting of Escherichia coli str...


Bioorg Med Chem Lett 18: 5126-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.091
BindingDB Entry DOI: 10.7270/Q29S1PCX
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27701
PNG
(5-methyl-3-phenyl-4,5,7-triazatricyclo[7.4.0.0^{2,...)
Show SMILES Cn1nc(-c2ccccc2)c2c3CCCCc3c(=O)[nH]c12
Show InChI InChI=1S/C17H17N3O/c1-20-16-14(15(19-20)11-7-3-2-4-8-11)12-9-5-6-10-13(12)17(21)18-16/h2-4,7-8H,5-6,9-10H2,1H3,(H,18,21)
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n/an/a 7.30n/an/an/an/a8.023



Deltagen Research Laboratories



Assay Description
To assess the inhibitory activity of novel inhibitors, the PARP-1 enzyme assay was carried out in reaction mixture consisting of Escherichia coli str...


Bioorg Med Chem Lett 18: 5126-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.091
BindingDB Entry DOI: 10.7270/Q29S1PCX
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM150175
PNG
(US8980901, 107 | US9149477, Compound 107)
Show SMILES CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
Show InChI InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



ICOS Corporation

US Patent


Assay Description
Using the method described in US9149477, Example 2, compounds of the invention were tested for inhibitory activity and potency against PI3Kδ, an...


US Patent US9149477 (2015)


BindingDB Entry DOI: 10.7270/Q2RR1X11
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50403068
PNG
(CHEMBL2216870 | IDELALISIB | US9745321, CAL-101)
Show SMILES CC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1 |r|
Show InChI InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



ICOS Corporation

US Patent


Assay Description
Biochemical assay using PI3K delta.


US Patent USRE44599 (2013)


BindingDB Entry DOI: 10.7270/Q2736PJJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50403068
PNG
(CHEMBL2216870 | IDELALISIB | US9745321, CAL-101)
Show SMILES CC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1 |r|
Show InChI InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



ICOS Corporation

US Patent


Assay Description
Compounds of the invention were tested for inhibitory activity and potency against PI3Kδ.


US Patent US8586597 (2013)


BindingDB Entry DOI: 10.7270/Q2RV0M9J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM150175
PNG
(US8980901, 107 | US9149477, Compound 107)
Show SMILES CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
Show InChI InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Icos Corporation

US Patent


Assay Description
Using the method described in Example 2, compounds of the invention were tested for inhibitory activity and potency against PI3Kdelta, and for sele...


US Patent US8980901 (2015)


BindingDB Entry DOI: 10.7270/Q28C9V0N
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM104486
PNG
(US8586597, 101 | USRE44599, 117)
Show SMILES CC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(Cl)c2c(=O)n1-c1cc(F)cc(F)c1 |r|
Show InChI InChI=1S/C22H16ClF2N7O/c1-2-15(30-20-18-19(27-9-26-18)28-10-29-20)21-31-16-5-3-4-14(23)17(16)22(33)32(21)13-7-11(24)6-12(25)8-13/h3-10,15H,2H2,1H3,(H2,26,27,28,29,30)/t15-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



ICOS Corporation

US Patent


Assay Description
Compounds of the invention were tested for inhibitory activity and potency against PI3Kδ.


US Patent US8586597 (2013)


BindingDB Entry DOI: 10.7270/Q2RV0M9J
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM150172
PNG
(US8980901, 117)
Show SMILES C[C@H](Nc1ncnc2[nH]cnc12)c1nc2ccccc2c(=O)n1-c1cccc(F)c1 |r|
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n/an/a 12n/an/an/an/an/an/a



Icos Corporation

US Patent


Assay Description
Using the method described in Example 2, compounds of the invention were tested for inhibitory activity and potency against PI3Kdelta, and for sele...


US Patent US8980901 (2015)


BindingDB Entry DOI: 10.7270/Q28C9V0N
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM182844
PNG
(US9149477, Compound 117)
Show SMILES CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(Cl)c2c(=O)n1-c1cc(F)cc(F)c1
Show InChI InChI=1S/C22H16ClF2N7O/c1-2-15(30-20-18-19(27-9-26-18)28-10-29-20)21-31-16-5-3-4-14(23)17(16)22(33)32(21)13-7-11(24)6-12(25)8-13/h3-10,15H,2H2,1H3,(H2,26,27,28,29,30)/t15-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



ICOS Corporation

US Patent


Assay Description
Using the method described in US9149477, Example 2, compounds of the invention were tested for inhibitory activity and potency against PI3Kδ, an...


US Patent US9149477 (2015)


BindingDB Entry DOI: 10.7270/Q2RR1X11
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM104486
PNG
(US8586597, 101 | USRE44599, 117)
Show SMILES CC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(Cl)c2c(=O)n1-c1cc(F)cc(F)c1 |r|
Show InChI InChI=1S/C22H16ClF2N7O/c1-2-15(30-20-18-19(27-9-26-18)28-10-29-20)21-31-16-5-3-4-14(23)17(16)22(33)32(21)13-7-11(24)6-12(25)8-13/h3-10,15H,2H2,1H3,(H2,26,27,28,29,30)/t15-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



ICOS Corporation

US Patent


Assay Description
Biochemical assay using PI3K delta.


US Patent USRE44599 (2013)


BindingDB Entry DOI: 10.7270/Q2736PJJ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM104485
PNG
(US8586597, 99 | USRE44599, 98)
Show SMILES CCC(Nc1ncnc2nc[nH]c12)c1nc2ccccc2c(=O)n1-c1ccccc1
Show InChI InChI=1S/C22H19N7O/c1-2-16(27-20-18-19(24-12-23-18)25-13-26-20)21-28-17-11-7-6-10-15(17)22(30)29(21)14-8-4-3-5-9-14/h3-13,16H,2H2,1H3,(H2,23,24,25,26,27)
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n/an/a 16n/an/an/an/an/an/a



ICOS Corporation

US Patent


Assay Description
Compounds of the invention were tested for inhibitory activity and potency against PI3Kδ.


US Patent US8586597 (2013)


BindingDB Entry DOI: 10.7270/Q2RV0M9J
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM150171
PNG
(US8980901, 98)
Show SMILES CC(Nc1ncnc2[nH]cc(C)c12)c1nc2cccc(C)c2c(=O)n1-c1cccc(F)c1
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n/an/a 16n/an/an/an/an/an/a



Icos Corporation

US Patent


Assay Description
Using the method described in Example 2, compounds of the invention were tested for inhibitory activity and potency against PI3Kdelta, and for sele...


US Patent US8980901 (2015)


BindingDB Entry DOI: 10.7270/Q28C9V0N
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM104485
PNG
(US8586597, 99 | USRE44599, 98)
Show SMILES CCC(Nc1ncnc2nc[nH]c12)c1nc2ccccc2c(=O)n1-c1ccccc1
Show InChI InChI=1S/C22H19N7O/c1-2-16(27-20-18-19(24-12-23-18)25-13-26-20)21-28-17-11-7-6-10-15(17)22(30)29(21)14-8-4-3-5-9-14/h3-13,16H,2H2,1H3,(H2,23,24,25,26,27)
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n/an/a 16n/an/an/an/an/an/a



ICOS Corporation

US Patent


Assay Description
Biochemical assay using PI3K delta.


US Patent USRE44599 (2013)


BindingDB Entry DOI: 10.7270/Q2736PJJ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM182845
PNG
(US9149477, Compound 98)
Show SMILES CCC(Nc1ncnc2[nH]cnc12)c1nc2ccccc2c(=O)n1-c1ccccc1
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n/an/a 16n/an/an/an/an/an/a



ICOS Corporation

US Patent


Assay Description
Using the method described in US9149477, Example 2, compounds of the invention were tested for inhibitory activity and potency against PI3Kδ, an...


US Patent US9149477 (2015)


BindingDB Entry DOI: 10.7270/Q2RR1X11
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27497
PNG
(2-(dimethylamino)-N-(6-oxo-5,6-dihydrophenanthridi...)
Show SMILES CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1
Show InChI InChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22)
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n/an/a 20n/an/an/an/a8.023



Deltagen Research Laboratories



Assay Description
To assess the inhibitory activity of novel inhibitors, the PARP-1 enzyme assay was carried out in reaction mixture consisting of Escherichia coli str...


Bioorg Med Chem Lett 18: 5126-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.091
BindingDB Entry DOI: 10.7270/Q29S1PCX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CREB-binding protein/Histone acetyltransferase p300


(Homo sapiens (Human))
BDBM50286461
PNG
(CHEMBL4166626)
Show SMILES CNC(=O)Nc1ccc2c(CC[C@@]22OC(=O)N(CC(=O)N(Cc3ccccc3)[C@@H](C)C3CC3)C2=O)c1 |r|
Show InChI InChI=1S/C27H30N4O5/c1-17(19-8-9-19)30(15-18-6-4-3-5-7-18)23(32)16-31-24(33)27(36-26(31)35)13-12-20-14-21(10-11-22(20)27)29-25(34)28-2/h3-7,10-11,14,17,19H,8-9,12-13,15-16H2,1-2H3,(H2,28,29,34)/t17-,27+/m0/s1
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n/an/a 25n/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of p300/CBP (unknown origin) using biotinylated synthetic Histone H4 Peptide as substrate pretreated for 30 mins followed by substrate add...


ACS Med Chem Lett 9: 28-33 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00395
BindingDB Entry DOI: 10.7270/Q2HQ42FP
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM150174
PNG
(US8980901, 93 | US9149477, Compound 93)
Show SMILES CCC(Nc1ncnc2[nH]cnc12)c1nc2cccc(C)c2c(=O)n1-c1cc(F)cc(F)c1
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n/an/a 26n/an/an/an/an/an/a



Icos Corporation

US Patent


Assay Description
Using the method described in Example 2, compounds of the invention were tested for inhibitory activity and potency against PI3Kdelta, and for sele...


US Patent US8980901 (2015)


BindingDB Entry DOI: 10.7270/Q28C9V0N
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM104488
PNG
(US8586597, 98 | USRE44599, 93)
Show SMILES CCC(Nc1ncnc2nc[nH]c12)c1nc2cccc(C)c2c(=O)n1-c1cc(F)cc(F)c1
Show InChI InChI=1S/C23H19F2N7O/c1-3-16(30-21-19-20(27-10-26-19)28-11-29-21)22-31-17-6-4-5-12(2)18(17)23(33)32(22)15-8-13(24)7-14(25)9-15/h4-11,16H,3H2,1-2H3,(H2,26,27,28,29,30)
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n/an/a 26n/an/an/an/an/an/a



ICOS Corporation

US Patent


Assay Description
Compounds of the invention were tested for inhibitory activity and potency against PI3Kδ.


US Patent US8586597 (2013)


BindingDB Entry DOI: 10.7270/Q2RV0M9J
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM104488
PNG
(US8586597, 98 | USRE44599, 93)
Show SMILES CCC(Nc1ncnc2nc[nH]c12)c1nc2cccc(C)c2c(=O)n1-c1cc(F)cc(F)c1
Show InChI InChI=1S/C23H19F2N7O/c1-3-16(30-21-19-20(27-10-26-19)28-11-29-21)22-31-17-6-4-5-12(2)18(17)23(33)32(22)15-8-13(24)7-14(25)9-15/h4-11,16H,3H2,1-2H3,(H2,26,27,28,29,30)
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n/an/a 26n/an/an/an/an/an/a



ICOS Corporation

US Patent


Assay Description
Biochemical assay using PI3K delta.


US Patent USRE44599 (2013)


BindingDB Entry DOI: 10.7270/Q2736PJJ
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM150174
PNG
(US8980901, 93 | US9149477, Compound 93)
Show SMILES CCC(Nc1ncnc2[nH]cnc12)c1nc2cccc(C)c2c(=O)n1-c1cc(F)cc(F)c1
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n/an/a 26n/an/an/an/an/an/a



ICOS Corporation

US Patent


Assay Description
Using the method described in US9149477, Example 2, compounds of the invention were tested for inhibitory activity and potency against PI3Kδ, an...


US Patent US9149477 (2015)


BindingDB Entry DOI: 10.7270/Q2RR1X11
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27694
PNG
(3,5-dimethyl-4,5,7-triazatricyclo[7.3.0.0^{2,6}]do...)
Show SMILES Cc1nn(C)c2[nH]c(=O)c3CCCc3c12
Show InChI InChI=1S/C11H13N3O/c1-6-9-7-4-3-5-8(7)11(15)12-10(9)14(2)13-6/h3-5H2,1-2H3,(H,12,15)
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n/an/a 29.8n/an/an/an/a8.023



Deltagen Research Laboratories



Assay Description
To assess the inhibitory activity of novel inhibitors, the PARP-1 enzyme assay was carried out in reaction mixture consisting of Escherichia coli str...


Bioorg Med Chem Lett 18: 5126-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.091
BindingDB Entry DOI: 10.7270/Q29S1PCX
More data for this
Ligand-Target Pair
CREB-binding protein/Histone acetyltransferase p300


(Homo sapiens (Human))
BDBM50286424
PNG
(CHEMBL4170186)
Show SMILES CNC(=O)Nc1ccc2c(CC[C@@]22OC(=O)N(CC(=O)N(Cc3ccccc3)[C@H](C3CC3)C(F)(F)F)C2=O)c1 |r|
Show InChI InChI=1S/C27H27F3N4O5/c1-31-24(37)32-19-9-10-20-18(13-19)11-12-26(20)23(36)34(25(38)39-26)15-21(35)33(14-16-5-3-2-4-6-16)22(17-7-8-17)27(28,29)30/h2-6,9-10,13,17,22H,7-8,11-12,14-15H2,1H3,(H2,31,32,37)/t22-,26-/m1/s1
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n/an/a 32n/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of p300/CBP (unknown origin) using biotinylated synthetic Histone H4 Peptide as substrate pretreated for 30 mins followed by substrate add...


ACS Med Chem Lett 9: 28-33 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00395
BindingDB Entry DOI: 10.7270/Q2HQ42FP
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM182846
PNG
(US9149477, Compound 174)
Show SMILES CCC(Nc1ncnc2[nH]cnc12)c1nc2cccc(Cl)c2c(=O)n1-c1c(F)cccc1F |(-6.81,-.53,;-5.47,.24,;-4.14,-.53,;-2.8,.24,;-2.8,1.78,;-1.47,2.55,;-1.47,4.09,;-2.8,4.86,;-4.14,4.09,;-5.6,4.56,;-6.51,3.32,;-5.6,2.07,;-4.14,2.55,;-4.14,-2.07,;-5.47,-2.84,;-5.47,-4.38,;-6.81,-5.15,;-6.81,-6.69,;-5.47,-7.46,;-4.14,-6.69,;-2.8,-7.46,;-4.14,-5.15,;-2.8,-4.38,;-1.47,-5.15,;-2.8,-2.84,;-1.47,-2.07,;-1.47,-.53,;-2.1,.87,;-.14,.24,;1.2,-.53,;1.2,-2.07,;-.14,-2.84,;-.14,-4.38,)|
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n/an/a 45n/an/an/an/an/an/a



ICOS Corporation

US Patent


Assay Description
Using the method described in US9149477, Example 2, compounds of the invention were tested for inhibitory activity and potency against PI3Kδ, an...


US Patent US9149477 (2015)


BindingDB Entry DOI: 10.7270/Q2RR1X11
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM104487
PNG
(US8586597, 102 | USRE44599, 174)
Show SMILES CCC(Nc1ncnc2nc[nH]c12)c1nc2cccc(Cl)c2c(=O)n1-c1c(F)cccc1F |(4.1,.06,;2.77,.83,;1.44,.06,;1.44,-1.48,;2.77,-2.25,;4.1,-1.48,;5.44,-2.25,;5.44,-3.79,;4.1,-4.56,;3.78,-6.06,;2.25,-6.22,;1.63,-4.82,;2.77,-3.79,;.1,.83,;-1.23,.06,;-2.56,.83,;-3.9,.06,;-5.23,.83,;-5.23,2.37,;-3.9,3.14,;-3.9,4.68,;-2.56,2.37,;-1.23,3.14,;-1.23,4.68,;.1,2.37,;1.44,3.14,;1.44,4.68,;-.05,5.08,;2.77,5.45,;4.1,4.68,;4.1,3.14,;2.77,2.37,;4.1,1.6,)|
Show InChI InChI=1S/C22H16ClF2N7O/c1-2-14(30-20-17-19(27-9-26-17)28-10-29-20)21-31-15-8-3-5-11(23)16(15)22(33)32(21)18-12(24)6-4-7-13(18)25/h3-10,14H,2H2,1H3,(H2,26,27,28,29,30)
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n/an/a 45n/an/an/an/an/an/a



ICOS Corporation

US Patent


Assay Description
Compounds of the invention were tested for inhibitory activity and potency against PI3Kδ.


US Patent US8586597 (2013)


BindingDB Entry DOI: 10.7270/Q2RV0M9J
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM150173
PNG
(US8980901, 174)
Show SMILES CC(Nc1ncnc2[nH]cnc12)c1nc2ccc(F)cc2c(=O)n1-c1cc(F)cc(F)c1
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n/an/a 45n/an/an/an/an/an/a



Icos Corporation

US Patent


Assay Description
Using the method described in Example 2, compounds of the invention were tested for inhibitory activity and potency against PI3Kdelta, and for sele...


US Patent US8980901 (2015)


BindingDB Entry DOI: 10.7270/Q28C9V0N
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM104487
PNG
(US8586597, 102 | USRE44599, 174)
Show SMILES CCC(Nc1ncnc2nc[nH]c12)c1nc2cccc(Cl)c2c(=O)n1-c1c(F)cccc1F |(4.1,.06,;2.77,.83,;1.44,.06,;1.44,-1.48,;2.77,-2.25,;4.1,-1.48,;5.44,-2.25,;5.44,-3.79,;4.1,-4.56,;3.78,-6.06,;2.25,-6.22,;1.63,-4.82,;2.77,-3.79,;.1,.83,;-1.23,.06,;-2.56,.83,;-3.9,.06,;-5.23,.83,;-5.23,2.37,;-3.9,3.14,;-3.9,4.68,;-2.56,2.37,;-1.23,3.14,;-1.23,4.68,;.1,2.37,;1.44,3.14,;1.44,4.68,;-.05,5.08,;2.77,5.45,;4.1,4.68,;4.1,3.14,;2.77,2.37,;4.1,1.6,)|
Show InChI InChI=1S/C22H16ClF2N7O/c1-2-14(30-20-17-19(27-9-26-17)28-10-29-20)21-31-15-8-3-5-11(23)16(15)22(33)32(21)18-12(24)6-4-7-13(18)25/h3-10,14H,2H2,1H3,(H2,26,27,28,29,30)
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n/an/a 45n/an/an/an/an/an/a



ICOS Corporation

US Patent


Assay Description
Biochemical assay using PI3K delta.


US Patent USRE44599 (2013)


BindingDB Entry DOI: 10.7270/Q2736PJJ
More data for this
Ligand-Target Pair
CREB-binding protein/Histone acetyltransferase p300


(Homo sapiens (Human))
BDBM50286424
PNG
(CHEMBL4170186)
Show SMILES CNC(=O)Nc1ccc2c(CC[C@@]22OC(=O)N(CC(=O)N(Cc3ccccc3)[C@H](C3CC3)C(F)(F)F)C2=O)c1 |r|
Show InChI InChI=1S/C27H27F3N4O5/c1-31-24(37)32-19-9-10-20-18(13-19)11-12-26(20)23(36)34(25(38)39-26)15-21(35)33(14-16-5-3-2-4-6-16)22(17-7-8-17)27(28,29)30/h2-6,9-10,13,17,22H,7-8,11-12,14-15H2,1H3,(H2,31,32,37)/t22-,26-/m1/s1
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n/an/a 45n/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of p300/CBP in human PC3 cells assessed as reduction in acetylated H3K27 levels after 3 hrs by fluorescence assay


ACS Med Chem Lett 9: 28-33 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00395
BindingDB Entry DOI: 10.7270/Q2HQ42FP
More data for this
Ligand-Target Pair
CREB-binding protein/Histone acetyltransferase p300


(Homo sapiens (Human))
BDBM50286461
PNG
(CHEMBL4166626)
Show SMILES CNC(=O)Nc1ccc2c(CC[C@@]22OC(=O)N(CC(=O)N(Cc3ccccc3)[C@@H](C)C3CC3)C2=O)c1 |r|
Show InChI InChI=1S/C27H30N4O5/c1-17(19-8-9-19)30(15-18-6-4-3-5-7-18)23(32)16-31-24(33)27(36-26(31)35)13-12-20-14-21(10-11-22(20)27)29-25(34)28-2/h3-7,10-11,14,17,19H,8-9,12-13,15-16H2,1-2H3,(H2,28,29,34)/t17-,27+/m0/s1
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n/an/a 47n/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of p300/CBP in human PC3 cells assessed as reduction in acetylated H3K27 levels after 3 hrs by fluorescence assay


ACS Med Chem Lett 9: 28-33 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00395
BindingDB Entry DOI: 10.7270/Q2HQ42FP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27684
PNG
(2-(4-methoxyphenyl)-1H-1,3-benzodiazole-4-carboxam...)
Show SMILES COc1ccc(cc1)-c1nc2c(cccc2[nH]1)C(N)=O
Show InChI InChI=1S/C15H13N3O2/c1-20-10-7-5-9(6-8-10)15-17-12-4-2-3-11(14(16)19)13(12)18-15/h2-8H,1H3,(H2,16,19)(H,17,18)
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n/an/a 60n/an/an/an/a8.023



Deltagen Research Laboratories



Assay Description
To assess the inhibitory activity of novel inhibitors, the PARP-1 enzyme assay was carried out in reaction mixture consisting of Escherichia coli str...


Bioorg Med Chem Lett 18: 5126-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.091
BindingDB Entry DOI: 10.7270/Q29S1PCX
More data for this
Ligand-Target Pair
CREB-binding protein/Histone acetyltransferase p300


(Homo sapiens (Human))
BDBM50286423
PNG
(CHEMBL4174931)
Show SMILES CNC(=O)Nc1ccc2c(CC[C@@]22OC(=O)N(CC(=O)N(Cc3ccccc3)[C@@H](C)C(F)(F)F)C2=O)c1 |r|
Show InChI InChI=1S/C25H25F3N4O5/c1-15(25(26,27)28)31(13-16-6-4-3-5-7-16)20(33)14-32-21(34)24(37-23(32)36)11-10-17-12-18(8-9-19(17)24)30-22(35)29-2/h3-9,12,15H,10-11,13-14H2,1-2H3,(H2,29,30,35)/t15-,24+/m0/s1
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n/an/a 60n/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of p300/CBP (unknown origin) using biotinylated synthetic Histone H4 Peptide as substrate pretreated for 30 mins followed by substrate add...


ACS Med Chem Lett 9: 28-33 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00395
BindingDB Entry DOI: 10.7270/Q2HQ42FP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27689
PNG
(3,5-dimethyl-11-thia-4,5,7-triazatricyclo[7.3.0.0^...)
Show SMILES Cc1nn(C)c2[nH]c(=O)c3CSCc3c12
Show InChI InChI=1S/C10H11N3OS/c1-5-8-6-3-15-4-7(6)10(14)11-9(8)13(2)12-5/h3-4H2,1-2H3,(H,11,14)
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n/an/a 92.7n/an/an/an/a8.023



Deltagen Research Laboratories



Assay Description
To assess the inhibitory activity of novel inhibitors, the PARP-1 enzyme assay was carried out in reaction mixture consisting of Escherichia coli str...


Bioorg Med Chem Lett 18: 5126-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.091
BindingDB Entry DOI: 10.7270/Q29S1PCX
More data for this
Ligand-Target Pair
CREB-binding protein/Histone acetyltransferase p300


(Homo sapiens (Human))
BDBM50286423
PNG
(CHEMBL4174931)
Show SMILES CNC(=O)Nc1ccc2c(CC[C@@]22OC(=O)N(CC(=O)N(Cc3ccccc3)[C@@H](C)C(F)(F)F)C2=O)c1 |r|
Show InChI InChI=1S/C25H25F3N4O5/c1-15(25(26,27)28)31(13-16-6-4-3-5-7-16)20(33)14-32-21(34)24(37-23(32)36)11-10-17-12-18(8-9-19(17)24)30-22(35)29-2/h3-9,12,15H,10-11,13-14H2,1-2H3,(H2,29,30,35)/t15-,24+/m0/s1
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n/an/a 101n/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of p300/CBP in human PC3 cells assessed as reduction in acetylated H3K27 levels after 3 hrs by fluorescence assay


ACS Med Chem Lett 9: 28-33 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00395
BindingDB Entry DOI: 10.7270/Q2HQ42FP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27695
PNG
(5-methyl-3-phenyl-4,5,7-triazatricyclo[7.3.0.0^{2,...)
Show SMILES Cn1nc(-c2ccccc2)c2c3CCCc3c(=O)[nH]c12
Show InChI InChI=1S/C16H15N3O/c1-19-15-13(11-8-5-9-12(11)16(20)17-15)14(18-19)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H,17,20)
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n/an/a 106n/an/an/an/a8.023



Deltagen Research Laboratories



Assay Description
To assess the inhibitory activity of novel inhibitors, the PARP-1 enzyme assay was carried out in reaction mixture consisting of Escherichia coli str...


Bioorg Med Chem Lett 18: 5126-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.091
BindingDB Entry DOI: 10.7270/Q29S1PCX
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM602728
PNG
(2-[1-(2-Isoindolin-2-yl-6-methyl-4-oxo-chromen-8-y...)
Show SMILES C[C@H](Nc1ccccc1C(O)=O)c1cc(C)cc2c1oc(cc2=O)N1Cc2ccccc2C1 |r|
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n/an/a 110n/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2N58RBV
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27690
PNG
(5-methyl-3-phenyl-11-thia-4,5,7-triazatricyclo[7.3...)
Show SMILES Cn1nc(-c2ccccc2)c2c3CSCc3c(=O)[nH]c12
Show InChI InChI=1S/C15H13N3OS/c1-18-14-12(10-7-20-8-11(10)15(19)16-14)13(17-18)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,16,19)
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n/an/a 110n/an/an/an/a8.023



Deltagen Research Laboratories



Assay Description
To assess the inhibitory activity of novel inhibitors, the PARP-1 enzyme assay was carried out in reaction mixture consisting of Escherichia coli str...


Bioorg Med Chem Lett 18: 5126-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.091
BindingDB Entry DOI: 10.7270/Q29S1PCX
More data for this
Ligand-Target Pair
CREB-binding protein/Histone acetyltransferase p300


(Homo sapiens (Human))
BDBM50286465
PNG
(CHEMBL4177251)
Show SMILES CNC(=O)Nc1ccc2c(CC[C@]22OC(=O)N(CC(=O)N(Cc3ccccc3)[C@@H](C)C3CC3)C2=O)c1 |r|
Show InChI InChI=1S/C27H30N4O5/c1-17(19-8-9-19)30(15-18-6-4-3-5-7-18)23(32)16-31-24(33)27(36-26(31)35)13-12-20-14-21(10-11-22(20)27)29-25(34)28-2/h3-7,10-11,14,17,19H,8-9,12-13,15-16H2,1-2H3,(H2,28,29,34)/t17-,27-/m0/s1
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n/an/a 121n/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of p300/CBP (unknown origin) using biotinylated synthetic Histone H4 Peptide as substrate pretreated for 30 mins followed by substrate add...


ACS Med Chem Lett 9: 28-33 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00395
BindingDB Entry DOI: 10.7270/Q2HQ42FP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27696
PNG
(5-methyl-3-(thiophen-2-yl)-4,5,7-triazatricyclo[7....)
Show SMILES Cn1nc(-c2cccs2)c2c3CCCc3c(=O)[nH]c12
Show InChI InChI=1S/C14H13N3OS/c1-17-13-11(12(16-17)10-6-3-7-19-10)8-4-2-5-9(8)14(18)15-13/h3,6-7H,2,4-5H2,1H3,(H,15,18)
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n/an/a 149n/an/an/an/a8.023



Deltagen Research Laboratories



Assay Description
To assess the inhibitory activity of novel inhibitors, the PARP-1 enzyme assay was carried out in reaction mixture consisting of Escherichia coli str...


Bioorg Med Chem Lett 18: 5126-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.091
BindingDB Entry DOI: 10.7270/Q29S1PCX
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27682
PNG
(5-methyl-1,2,3,4-tetrahydroisoquinolin-1-one | CHE...)
Show SMILES Cc1cccc2C(=O)NCCc12
Show InChI InChI=1S/C10H11NO/c1-7-3-2-4-9-8(7)5-6-11-10(9)12/h2-4H,5-6H2,1H3,(H,11,12)
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n/an/a 160n/an/an/an/a8.023



Deltagen Research Laboratories



Assay Description
To assess the inhibitory activity of novel inhibitors, the PARP-1 enzyme assay was carried out in reaction mixture consisting of Escherichia coli str...


Bioorg Med Chem Lett 18: 5126-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.091
BindingDB Entry DOI: 10.7270/Q29S1PCX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CREB-binding protein/Histone acetyltransferase p300


(Homo sapiens (Human))
BDBM50286459
PNG
(CHEMBL4163183)
Show SMILES CNC(=O)Nc1ccc2c(CC[C@]22NC(=O)N(CC(=O)N(Cc3ccccc3)[C@@H](C)C3CC3)C2=O)c1 |r|
Show InChI InChI=1S/C27H31N5O4/c1-17(19-8-9-19)31(15-18-6-4-3-5-7-18)23(33)16-32-24(34)27(30-26(32)36)13-12-20-14-21(10-11-22(20)27)29-25(35)28-2/h3-7,10-11,14,17,19H,8-9,12-13,15-16H2,1-2H3,(H,30,36)(H2,28,29,35)/t17-,27-/m0/s1
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AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of p300/CBP (unknown origin) using biotinylated synthetic Histone H4 Peptide as substrate pretreated for 30 mins followed by substrate add...


ACS Med Chem Lett 9: 28-33 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00395
BindingDB Entry DOI: 10.7270/Q2HQ42FP
More data for this
Ligand-Target Pair
CREB-binding protein/Histone acetyltransferase p300


(Homo sapiens (Human))
BDBM50286469
PNG
(CHEMBL4173894)
Show SMILES CNC(=O)Nc1ccc2c(CCC22NC(=O)N(CC(=O)N(Cc3ccccc3)[C@@H](C)C3CC3)C2=O)c1 |r|
Show InChI InChI=1S/C27H31N5O4/c1-17(19-8-9-19)31(15-18-6-4-3-5-7-18)23(33)16-32-24(34)27(30-26(32)36)13-12-20-14-21(10-11-22(20)27)29-25(35)28-2/h3-7,10-11,14,17,19H,8-9,12-13,15-16H2,1-2H3,(H,30,36)(H2,28,29,35)/t17-,27?/m0/s1
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AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of p300/CBP (unknown origin) using biotinylated synthetic Histone H4 Peptide as substrate pretreated for 30 mins followed by substrate add...


ACS Med Chem Lett 9: 28-33 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00395
BindingDB Entry DOI: 10.7270/Q2HQ42FP
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27691
PNG
(5-methyl-3-(thiophen-2-yl)-11-thia-4,5,7-triazatri...)
Show SMILES Cn1nc(-c2cccs2)c2c3CSCc3c(=O)[nH]c12
Show InChI InChI=1S/C13H11N3OS2/c1-16-12-10(11(15-16)9-3-2-4-19-9)7-5-18-6-8(7)13(17)14-12/h2-4H,5-6H2,1H3,(H,14,17)
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Deltagen Research Laboratories



Assay Description
To assess the inhibitory activity of novel inhibitors, the PARP-1 enzyme assay was carried out in reaction mixture consisting of Escherichia coli str...


Bioorg Med Chem Lett 18: 5126-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.091
BindingDB Entry DOI: 10.7270/Q29S1PCX
More data for this
Ligand-Target Pair
Phosphatidylinositol 3-kinase catalytic subunit type 3


(Homo sapiens (Human))
BDBM602728
PNG
(2-[1-(2-Isoindolin-2-yl-6-methyl-4-oxo-chromen-8-y...)
Show SMILES C[C@H](Nc1ccccc1C(O)=O)c1cc(C)cc2c1oc(cc2=O)N1Cc2ccccc2C1 |r|
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2N58RBV
More data for this
Ligand-Target Pair
CREB-binding protein/Histone acetyltransferase p300


(Homo sapiens (Human))
BDBM50286459
PNG
(CHEMBL4163183)
Show SMILES CNC(=O)Nc1ccc2c(CC[C@]22NC(=O)N(CC(=O)N(Cc3ccccc3)[C@@H](C)C3CC3)C2=O)c1 |r|
Show InChI InChI=1S/C27H31N5O4/c1-17(19-8-9-19)31(15-18-6-4-3-5-7-18)23(33)16-32-24(34)27(30-26(32)36)13-12-20-14-21(10-11-22(20)27)29-25(35)28-2/h3-7,10-11,14,17,19H,8-9,12-13,15-16H2,1-2H3,(H,30,36)(H2,28,29,35)/t17-,27-/m0/s1
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AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of p300/CBP in human PC3 cells assessed as reduction in acetylated H3K27 levels after 3 hrs by fluorescence assay


ACS Med Chem Lett 9: 28-33 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00395
BindingDB Entry DOI: 10.7270/Q2HQ42FP
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform [H1047R]


(Homo sapiens (Human))
BDBM602616
PNG
(5-Cyano-2-[1-[2-(4,4-dimethyl-1- piperidyl)-6-meth...)
Show SMILES CC(Nc1ccc(cc1C(O)=O)C#N)c1cc(C)cc2c1oc(cc2=O)N1CCC(C)(C)CC1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2N58RBV
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform [H1047R]


(Homo sapiens (Human))
BDBM602619
PNG
(2-[1-[2-(4,4-Dimethyl-1-piperidyl)-6- methyl-4-oxo...)
Show SMILES CONC(=O)c1ccccc1NC(C)c1cc(C)cc2c1oc(cc2=O)N1CCC(C)(C)CC1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2N58RBV
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform [H1047R]


(Homo sapiens (Human))
BDBM602620
PNG
(2-(4,4-Dimethyl-1-piperidyl)-6-methyl- 8-[1-[2-(1H...)
Show SMILES CC(Nc1ccccc1-c1nnn[nH]1)c1cc(C)cc2c1oc(cc2=O)N1CCC(C)(C)CC1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2N58RBV
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform [H1047R]


(Homo sapiens (Human))
BDBM602628
PNG
(2-[1-[3-Cyclopropyl-2-(4,4-dimethyl-1- piperidyl)-...)
Show SMILES CC(Nc1ccccc1C(O)=O)c1cc(C)cc2c1oc(N1CCC(C)(C)CC1)c(C1CC1)c2=O
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2N58RBV
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform [H1047R]


(Homo sapiens (Human))
BDBM602629
PNG
(2-[1-[2-(4,4-Dimethyl-1-piperidyl)-6- isoxazol-4-y...)
Show SMILES CC(Nc1ccccc1C(O)=O)c1cc(C)cc2c1oc(N1CCC(C)(C)CC1)c(-c1cnoc1)c2=O
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2N58RBV
More data for this
Ligand-Target Pair
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