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Compile Data Set for Download or QSAR

Found 18 hits of ic50 for UniProtKB: P48735   
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
Isocitrate dehydrogenase [NADP], mitochondrial [40-452,R172K]


(Homo sapiens (Human))
BDBM497335
PNG
(7-[[(1S)-1-[4-[(1S)-2- cyclopropyl-1-(4-prop-2- en...)
Show SMILES CCN1C(=O)OCc2cnc(N[C@@H](C)c3ccc(cc3)[C@H](CC3CC3)N3CCN(CC3)C(=O)C=C)nc12 |r|
Show InChI InChI=1S/C28H36N6O3/c1-4-25(35)33-14-12-32(13-15-33)24(16-20-6-7-20)22-10-8-21(9-11-22)19(3)30-27-29-17-23-18-37-28(36)34(5-2)26(23)31-27/h4,8-11,17,19-20,24H,1,5-7,12-16,18H2,2-3H3,(H,29,30,31)/t19-,24-/m0/s1
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PC cid
PC sid
UniChem
US Patent
n/an/a 11.5n/an/an/an/an/an/a



Eli Lilly and Company

US Patent


Assay Description
IDH1-R132H, IDH1-R132C, IDH2-R172K and IDH2-R140Q mutant enzymes catalyze the conversion of αKG to 2HG. 2HG is analyzed using in-line solid phas...


US Patent US11001596 (2021)


BindingDB Entry DOI: 10.7270/Q21V5J2Z
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP], mitochondrial [40-452,R172K]


(Homo sapiens (Human))
BDBM497337
PNG
(7-[[(1S)-1-[4-[2- Cyclopropyl-1-(4-prop-2- enoylpi...)
Show SMILES C[C@H](Nc1ncc2COC(=O)N(C)c2n1)c1ccc(cc1)C(CC1CC1)N1CCN(CC1)C(=O)C=C |r|
Show InChI InChI=1S/C27H34N6O3/c1-4-24(34)33-13-11-32(12-14-33)23(15-19-5-6-19)21-9-7-20(8-10-21)18(2)29-26-28-16-22-17-36-27(35)31(3)25(22)30-26/h4,7-10,16,18-19,23H,1,5-6,11-15,17H2,2-3H3,(H,28,29,30)/t18-,23?/m0/s1
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n/an/a 15.6n/an/an/an/an/an/a



Eli Lilly and Company

US Patent


Assay Description
IDH1-R132H, IDH1-R132C, IDH2-R172K and IDH2-R140Q mutant enzymes catalyze the conversion of αKG to 2HG. 2HG is analyzed using in-line solid phas...


US Patent US11001596 (2021)


BindingDB Entry DOI: 10.7270/Q21V5J2Z
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP], mitochondrial [40-452,R172K]


(Homo sapiens (Human))
BDBM497348
PNG
(1-Ethyl-7-[[(1S)-1-[4-[3- methyl-1-(4-prop-2- enoy...)
Show SMILES CCN1C(=O)OCc2cnc(N[C@@H](C)c3ccc(cc3)C(CC(C)C)N3CCN(CC3)C(=O)C=C)nc12 |r|
Show InChI InChI=1S/C28H38N6O3/c1-6-25(35)33-14-12-32(13-15-33)24(16-19(3)4)22-10-8-21(9-11-22)20(5)30-27-29-17-23-18-37-28(36)34(7-2)26(23)31-27/h6,8-11,17,19-20,24H,1,7,12-16,18H2,2-5H3,(H,29,30,31)/t20-,24?/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Eli Lilly and Company

US Patent


Assay Description
IDH1-R132H, IDH1-R132C, IDH2-R172K and IDH2-R140Q mutant enzymes catalyze the conversion of αKG to 2HG. 2HG is analyzed using in-line solid phas...


US Patent US11001596 (2021)


BindingDB Entry DOI: 10.7270/Q21V5J2Z
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP], mitochondrial [40-452,R172K]


(Homo sapiens (Human))
BDBM497353
PNG
(1-Ethyl-7-[[(1S)-1-[4- [(1R/S)-1-(4-prop-2- enoylp...)
Show SMILES CCC(N1CCN(CC1)C(=O)C=C)c1ccc(cc1)[C@H](C)Nc1ncc2COC(=O)N(CC)c2n1 |r|
Show InChI InChI=1S/C26H34N6O3/c1-5-22(30-12-14-31(15-13-30)23(33)6-2)20-10-8-19(9-11-20)18(4)28-25-27-16-21-17-35-26(34)32(7-3)24(21)29-25/h6,8-11,16,18,22H,2,5,7,12-15,17H2,1,3-4H3,(H,27,28,29)/t18-,22?/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Eli Lilly and Company

US Patent


Assay Description
IDH1-R132H, IDH1-R132C, IDH2-R172K and IDH2-R140Q mutant enzymes catalyze the conversion of αKG to 2HG. 2HG is analyzed using in-line solid phas...


US Patent US11001596 (2021)


BindingDB Entry DOI: 10.7270/Q21V5J2Z
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP], mitochondrial [40-452,R172K]


(Homo sapiens (Human))
BDBM497348
PNG
(1-Ethyl-7-[[(1S)-1-[4-[3- methyl-1-(4-prop-2- enoy...)
Show SMILES CCN1C(=O)OCc2cnc(N[C@@H](C)c3ccc(cc3)C(CC(C)C)N3CCN(CC3)C(=O)C=C)nc12 |r|
Show InChI InChI=1S/C28H38N6O3/c1-6-25(35)33-14-12-32(13-15-33)24(16-19(3)4)22-10-8-21(9-11-22)20(5)30-27-29-17-23-18-37-28(36)34(7-2)26(23)31-27/h6,8-11,17,19-20,24H,1,7,12-16,18H2,2-5H3,(H,29,30,31)/t20-,24?/m0/s1
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US Patent
n/an/a 22.4n/an/an/an/an/an/a



Eli Lilly and Company

US Patent


Assay Description
IDH1-R132H, IDH1-R132C, IDH2-R172K and IDH2-R140Q mutant enzymes catalyze the conversion of αKG to 2HG. 2HG is analyzed using in-line solid phas...


US Patent US11001596 (2021)


BindingDB Entry DOI: 10.7270/Q21V5J2Z
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP], mitochondrial [40-452,R172K]


(Homo sapiens (Human))
BDBM50503254
PNG
(CHEMBL4550500 | US10745383, Example 1)
Show SMILES CCONc1nc(Nc2ccnc(c2)C(F)(F)F)nc(n1)-c1cccc(n1)C(F)(F)F
Show InChI InChI=1S/C17H13F6N7O/c1-2-31-30-15-28-13(10-4-3-5-11(26-10)16(18,19)20)27-14(29-15)25-9-6-7-24-12(8-9)17(21,22)23/h3-8H,2H2,1H3,(H2,24,25,27,28,29,30)
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n/an/a 22.4n/an/an/an/an/an/a



Chia Tai Tianqing Pharmaceutical Group Co., Ltd.; Lianyungang Runzhong Pharmaceutical Co., Ltd.; Centaurus Biopharma Co., Ltd.

US Patent


Assay Description
The inhibitory activity of a compound against IDH2 (R172K, 40-end) was determined by the decrease of a helper factor NADPH. The test compound was pre...


US Patent US10745383 (2020)


BindingDB Entry DOI: 10.7270/Q2X06B3R
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP], mitochondrial [40-452,R172K]


(Homo sapiens (Human))
BDBM497353
PNG
(1-Ethyl-7-[[(1S)-1-[4- [(1R/S)-1-(4-prop-2- enoylp...)
Show SMILES CCC(N1CCN(CC1)C(=O)C=C)c1ccc(cc1)[C@H](C)Nc1ncc2COC(=O)N(CC)c2n1 |r|
Show InChI InChI=1S/C26H34N6O3/c1-5-22(30-12-14-31(15-13-30)23(33)6-2)20-10-8-19(9-11-20)18(4)28-25-27-16-21-17-35-26(34)32(7-3)24(21)29-25/h6,8-11,16,18,22H,2,5,7,12-15,17H2,1,3-4H3,(H,27,28,29)/t18-,22?/m0/s1
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US Patent
n/an/a 26.3n/an/an/an/an/an/a



Eli Lilly and Company

US Patent


Assay Description
IDH1-R132H, IDH1-R132C, IDH2-R172K and IDH2-R140Q mutant enzymes catalyze the conversion of αKG to 2HG. 2HG is analyzed using in-line solid phas...


US Patent US11001596 (2021)


BindingDB Entry DOI: 10.7270/Q21V5J2Z
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP], mitochondrial [40-452,R172K]


(Homo sapiens (Human))
BDBM497337
PNG
(7-[[(1S)-1-[4-[2- Cyclopropyl-1-(4-prop-2- enoylpi...)
Show SMILES C[C@H](Nc1ncc2COC(=O)N(C)c2n1)c1ccc(cc1)C(CC1CC1)N1CCN(CC1)C(=O)C=C |r|
Show InChI InChI=1S/C27H34N6O3/c1-4-24(34)33-13-11-32(12-14-33)23(15-19-5-6-19)21-9-7-20(8-10-21)18(2)29-26-28-16-22-17-36-27(35)31(3)25(22)30-26/h4,7-10,16,18-19,23H,1,5-6,11-15,17H2,2-3H3,(H,28,29,30)/t18-,23?/m0/s1
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US Patent
n/an/a 28n/an/an/an/an/an/a



Eli Lilly and Company

US Patent


Assay Description
IDH1-R132H, IDH1-R132C, IDH2-R172K and IDH2-R140Q mutant enzymes catalyze the conversion of αKG to 2HG. 2HG is analyzed using in-line solid phas...


US Patent US11001596 (2021)


BindingDB Entry DOI: 10.7270/Q21V5J2Z
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP], mitochondrial [40-452,R172K]


(Homo sapiens (Human))
BDBM458488
PNG
(4-(isopropylamino)-6-(6-(trifluoromethyl)pyridin-2...)
Show SMILES CC(C)ONc1nc(Nc2ccnc(c2)C(F)(F)F)nc(n1)-c1cccc(n1)C(F)(F)F
Show InChI InChI=1S/C18H15F6N7O/c1-9(2)32-31-16-29-14(11-4-3-5-12(27-11)17(19,20)21)28-15(30-16)26-10-6-7-25-13(8-10)18(22,23)24/h3-9H,1-2H3,(H2,25,26,28,29,30,31)
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US Patent
n/an/a 28.8n/an/an/an/an/an/a



Chia Tai Tianqing Pharmaceutical Group Co., Ltd.; Lianyungang Runzhong Pharmaceutical Co., Ltd.; Centaurus Biopharma Co., Ltd.

US Patent


Assay Description
The inhibitory activity of a compound against IDH2 (R172K, 40-end) was determined by the decrease of a helper factor NADPH. The test compound was pre...


US Patent US10745383 (2020)


BindingDB Entry DOI: 10.7270/Q2X06B3R
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP], mitochondrial [40-452,R172K]


(Homo sapiens (Human))
BDBM50503278
PNG
(CHEMBL4456102 | US10745383, Example 3)
Show SMILES CC(C)(C)ONc1nc(Nc2ccnc(c2)C(F)(F)F)nc(n1)-c1cccc(n1)C(F)(F)F
Show InChI InChI=1S/C19H17F6N7O/c1-17(2,3)33-32-16-30-14(11-5-4-6-12(28-11)18(20,21)22)29-15(31-16)27-10-7-8-26-13(9-10)19(23,24)25/h4-9H,1-3H3,(H2,26,27,29,30,31,32)
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n/an/a 31.7n/an/an/an/an/an/a



Chia Tai Tianqing Pharmaceutical Group Co., Ltd.; Lianyungang Runzhong Pharmaceutical Co., Ltd.; Centaurus Biopharma Co., Ltd.

US Patent


Assay Description
The inhibitory activity of a compound against IDH2 (R172K, 40-end) was determined by the decrease of a helper factor NADPH. The test compound was pre...


US Patent US10745383 (2020)


BindingDB Entry DOI: 10.7270/Q2X06B3R
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP], mitochondrial [40-452,R172K]


(Homo sapiens (Human))
BDBM497334
PNG
(7-[[(1S)-1-[4-[(1R)-2-Cyclopropyl-1-(4-prop-2-enoy...)
Show SMILES CCN1C(=O)OCc2cnc(N[C@@H](C)c3ccc(cc3)[C@@H](CC3CC3)N3CCN(CC3)C(=O)C=C)nc12 |r|
Show InChI InChI=1S/C28H36N6O3/c1-4-25(35)33-14-12-32(13-15-33)24(16-20-6-7-20)22-10-8-21(9-11-22)19(3)30-27-29-17-23-18-37-28(36)34(5-2)26(23)31-27/h4,8-11,17,19-20,24H,1,5-7,12-16,18H2,2-3H3,(H,29,30,31)/t19-,24+/m0/s1
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US Patent
n/an/a 32.8n/an/an/an/an/an/a



Eli Lilly and Company

US Patent


Assay Description
IDH1-R132H, IDH1-R132C, IDH2-R172K and IDH2-R140Q mutant enzymes catalyze the conversion of αKG to 2HG. 2HG is analyzed using in-line solid phas...


US Patent US11001596 (2021)


BindingDB Entry DOI: 10.7270/Q21V5J2Z
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP], mitochondrial [40-452,R172K]


(Homo sapiens (Human))
BDBM50503252
PNG
(CHEMBL4448671 | US10745383, Example 4)
Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NOCC2CC2)nc(Nc2ccnc(c2)C(F)(F)F)n1
Show InChI InChI=1S/C19H15F6N7O/c20-18(21,22)13-3-1-2-12(28-13)15-29-16(31-17(30-15)32-33-9-10-4-5-10)27-11-6-7-26-14(8-11)19(23,24)25/h1-3,6-8,10H,4-5,9H2,(H2,26,27,29,30,31,32)
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n/an/a 38.2n/an/an/an/an/an/a



Chia Tai Tianqing Pharmaceutical Group Co., Ltd.; Lianyungang Runzhong Pharmaceutical Co., Ltd.; Centaurus Biopharma Co., Ltd.

US Patent


Assay Description
The inhibitory activity of a compound against IDH2 (R172K, 40-end) was determined by the decrease of a helper factor NADPH. The test compound was pre...


US Patent US10745383 (2020)


BindingDB Entry DOI: 10.7270/Q2X06B3R
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP], mitochondrial [40-452,R172K]


(Homo sapiens (Human))
BDBM497355
PNG
(1-Ethyl-7-[[(1S)-1-[4-[3-methoxy-1-(4-prop-2-enoyl...)
Show SMILES CCN1C(=O)OCc2cnc(N[C@@H](C)c3ccc(cc3)C(CCOC)N3CCN(CC3)C(=O)C=C)nc12 |r|
Show InChI InChI=1S/C27H36N6O4/c1-5-24(34)32-14-12-31(13-15-32)23(11-16-36-4)21-9-7-20(8-10-21)19(3)29-26-28-17-22-18-37-27(35)33(6-2)25(22)30-26/h5,7-10,17,19,23H,1,6,11-16,18H2,2-4H3,(H,28,29,30)/t19-,23?/m0/s1
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US Patent
n/an/a 39n/an/an/an/an/an/a



Eli Lilly and Company

US Patent


Assay Description
IDH1-R132H, IDH1-R132C, IDH2-R172K and IDH2-R140Q mutant enzymes catalyze the conversion of αKG to 2HG. 2HG is analyzed using in-line solid phas...


US Patent US11001596 (2021)


BindingDB Entry DOI: 10.7270/Q21V5J2Z
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP], mitochondrial [40-452,R172K]


(Homo sapiens (Human))
BDBM50503253
PNG
(CHEMBL4532902 | US10745383, Example 6)
Show SMILES CC(C)(O)CONc1nc(Nc2ccnc(c2)C(F)(F)F)nc(n1)-c1cccc(n1)C(F)(F)F
Show InChI InChI=1S/C19H17F6N7O2/c1-17(2,33)9-34-32-16-30-14(11-4-3-5-12(28-11)18(20,21)22)29-15(31-16)27-10-6-7-26-13(8-10)19(23,24)25/h3-8,33H,9H2,1-2H3,(H2,26,27,29,30,31,32)
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n/an/a 46.9n/an/an/an/an/an/a



Chia Tai Tianqing Pharmaceutical Group Co., Ltd.; Lianyungang Runzhong Pharmaceutical Co., Ltd.; Centaurus Biopharma Co., Ltd.

US Patent


Assay Description
The inhibitory activity of a compound against IDH2 (R172K, 40-end) was determined by the decrease of a helper factor NADPH. The test compound was pre...


US Patent US10745383 (2020)


BindingDB Entry DOI: 10.7270/Q2X06B3R
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP], mitochondrial [40-452,R172K]


(Homo sapiens (Human))
BDBM458494
PNG
(4-(tert-butoxyamino)-6-phenyl-N-(2-(trifluoromethy...)
Show SMILES CC(C)(C)ONc1nc(Nc2ccnc(c2)C(F)(F)F)nc(n1)-c1ccccc1
Show InChI InChI=1S/C19H19F3N6O/c1-18(2,3)29-28-17-26-15(12-7-5-4-6-8-12)25-16(27-17)24-13-9-10-23-14(11-13)19(20,21)22/h4-11H,1-3H3,(H2,23,24,25,26,27,28)
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n/an/a 51.4n/an/an/an/an/an/a



Chia Tai Tianqing Pharmaceutical Group Co., Ltd.; Lianyungang Runzhong Pharmaceutical Co., Ltd.; Centaurus Biopharma Co., Ltd.

US Patent


Assay Description
The inhibitory activity of a compound against IDH2 (R172K, 40-end) was determined by the decrease of a helper factor NADPH. The test compound was pre...


US Patent US10745383 (2020)


BindingDB Entry DOI: 10.7270/Q2X06B3R
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP], mitochondrial [40-452,R172K]


(Homo sapiens (Human))
BDBM458492
PNG
(2-methyl-2-(((4-(6-(trifluoromethyl)pyridin-2-yl)-...)
Show SMILES CC(C)(CO)ONc1nc(Nc2ccnc(c2)C(F)(F)F)nc(n1)-c1cccc(n1)C(F)(F)F
Show InChI InChI=1S/C19H17F6N7O2/c1-17(2,9-33)34-32-16-30-14(11-4-3-5-12(28-11)18(20,21)22)29-15(31-16)27-10-6-7-26-13(8-10)19(23,24)25/h3-8,33H,9H2,1-2H3,(H2,26,27,29,30,31,32)
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n/an/a 154n/an/an/an/an/an/a



Chia Tai Tianqing Pharmaceutical Group Co., Ltd.; Lianyungang Runzhong Pharmaceutical Co., Ltd.; Centaurus Biopharma Co., Ltd.

US Patent


Assay Description
The inhibitory activity of a compound against IDH2 (R172K, 40-end) was determined by the decrease of a helper factor NADPH. The test compound was pre...


US Patent US10745383 (2020)


BindingDB Entry DOI: 10.7270/Q2X06B3R
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP], mitochondrial [40-452,R172K]


(Homo sapiens (Human))
BDBM497355
PNG
(1-Ethyl-7-[[(1S)-1-[4-[3-methoxy-1-(4-prop-2-enoyl...)
Show SMILES CCN1C(=O)OCc2cnc(N[C@@H](C)c3ccc(cc3)C(CCOC)N3CCN(CC3)C(=O)C=C)nc12 |r|
Show InChI InChI=1S/C27H36N6O4/c1-5-24(34)32-14-12-31(13-15-32)23(11-16-36-4)21-9-7-20(8-10-21)19(3)29-26-28-17-22-18-37-27(35)33(6-2)25(22)30-26/h5,7-10,17,19,23H,1,6,11-16,18H2,2-4H3,(H,28,29,30)/t19-,23?/m0/s1
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US Patent
n/an/a 162n/an/an/an/an/an/a



Eli Lilly and Company

US Patent


Assay Description
IDH1-R132H, IDH1-R132C, IDH2-R172K and IDH2-R140Q mutant enzymes catalyze the conversion of αKG to 2HG. 2HG is analyzed using in-line solid phas...


US Patent US11001596 (2021)


BindingDB Entry DOI: 10.7270/Q21V5J2Z
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP], mitochondrial [40-452,R172K]


(Homo sapiens (Human))
BDBM458493
PNG
(4-((benzyloxy)amino)-6-(6-(trifluoromethyl)pyridin...)
Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NOCc2ccccc2)nc(Nc2ccnc(c2)C(F)(F)F)n1
Show InChI InChI=1S/C22H15F6N7O/c23-21(24,25)16-8-4-7-15(31-16)18-32-19(30-14-9-10-29-17(11-14)22(26,27)28)34-20(33-18)35-36-12-13-5-2-1-3-6-13/h1-11H,12H2,(H2,29,30,32,33,34,35)
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US Patent
n/an/a 239n/an/an/an/an/an/a



Chia Tai Tianqing Pharmaceutical Group Co., Ltd.; Lianyungang Runzhong Pharmaceutical Co., Ltd.; Centaurus Biopharma Co., Ltd.

US Patent


Assay Description
The inhibitory activity of a compound against IDH2 (R172K, 40-end) was determined by the decrease of a helper factor NADPH. The test compound was pre...


US Patent US10745383 (2020)


BindingDB Entry DOI: 10.7270/Q2X06B3R
More data for this
Ligand-Target Pair