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Compile Data Set for Download or QSAR

Found 1392 hits with Last Name = 'christian' and Initial = 's'   
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
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM470573
PNG
(US10815215, Example 233 | US11130745, Example 233 ...)
Show SMILES CCn1c(nn(-c2cc(O[C@@H](C)C(F)(F)F)c(cc2F)C(=O)Nc2c(F)cccc2F)c1=O)C(=O)OC |r|
Show InChI InChI=1S/C22H18F6N4O5/c1-4-31-18(20(34)36-3)30-32(21(31)35)15-9-16(37-10(2)22(26,27)28)11(8-14(15)25)19(33)29-17-12(23)6-5-7-13(17)24/h5-10H,4H2,1-3H3,(H,29,33)/t10-/m0/s1
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TBA

Assay Description
The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller et al., 19...

Citation and Details

BindingDB Entry DOI: 10.7270/Q20C4ZXM
More data for this
Ligand-Target Pair
Casein kinase I isoform alpha


(Homo sapiens (Human))		BDBM629242
PNG
((−)-N-{4-[5-fluoro-6-methyl-3-(pyridin-2-yl)...)
Show SMILES Fc1ccc(CC(=O)Nc2cc(ccn2)-c2[nH]c3ccc(F)nc3c2-c2ccccn2)cc1
PDB

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TBA



Citation and Details
More data for this
Ligand-Target Pair
Casein kinase I isoform alpha


(Homo sapiens (Human))		BDBM629261
PNG
(N-{4-[5-chloro-3-(pyridin-2-yl)-1H-pyrrolo[3,2-b]p...)
Show SMILES Fc1ccc(CC(=O)Nc2cc(ccn2)-c2[nH]c3ccc(Cl)nc3c2-c2ccccn2)cc1
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Casein kinase I isoform alpha


(Homo sapiens (Human))		BDBM629245
PNG
((+)-2-(4-fluorophenyl)-N-{4-[3-(pyridin-2-yl)-1H-p...)
Show SMILES CC(C(=O)Nc1cc(ccn1)-c1[nH]c2cccnc2c1-c1ccccn1)c1ccc(F)cc1
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Casein kinase I isoform alpha


(Homo sapiens (Human))		BDBM629241
PNG
((+)-2-(4-fluorophenyl)-N-{4-[5-fluoro-3-(pyridin-2...)
Show SMILES CC(C(=O)Nc1cc(ccn1)-c1[nH]c2cc(C)c(F)nc2c1-c1ccccn1)c1ccc(F)cc1
PDB

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TBA



Citation and Details
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM470561
PNG
(1-(4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro...)
Show SMILES CCCn1c(nn(-c2cc(O[C@@H](C)C(F)(F)F)c(cc2F)C(=O)Nc2c(F)cccc2Cl)c1=O)C(O)=O |r|
Show InChI InChI=1S/C22H18ClF5N4O5/c1-3-7-31-18(20(34)35)30-32(21(31)36)15-9-16(37-10(2)22(26,27)28)11(8-14(15)25)19(33)29-17-12(23)5-4-6-13(17)24/h4-6,8-10H,3,7H2,1-2H3,(H,29,33)(H,34,35)/t10-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



BAYER AKTIENGESELLSCHAFT; BAYER PHARMA AKTIENGELLSCHAFT; THE BROAD INSTITUTE, INC.; PRESIDENT AND FELLOWS OF HARVARD COLLEGE; THE GENERAL HOSPITAL CORPORATION

US Patent


Assay Description
Assay 1: The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller e...

US Patent US10815215 (2020)


BindingDB Entry DOI: 10.7270/Q2RJ4NJH
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM490338
PNG
(N-(2-chloro-6-fluorophenyl)-5-fluoro-4-(3-oxo-5,6,...)
Show SMILES CCC[C@H](C)Oc1cc(c(F)cc1C(=O)Nc1c(F)cccc1Cl)-n1nc2CCCCn2c1=O |r|
Show InChI InChI=1S/C24H25ClF2N4O3/c1-3-7-14(2)34-20-13-19(31-24(33)30-11-5-4-10-21(30)29-31)18(27)12-15(20)23(32)28-22-16(25)8-6-9-17(22)26/h6,8-9,12-14H,3-5,7,10-11H2,1-2H3,(H,28,32)/t14-/m0/s1
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BAYER AKTIENGESELLSCHAFT; BAYER PHARMA AKTIENGESELLSCHAFT; THE BROAD INSTITUTE, INC.; PRESIDENT AND FELLOWS OF HARVARD COLLEGE; THE GENERAL HOSPITAL CORPORATION

US Patent


Assay Description
Assay—1: The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller e...

US Patent US10968216 (2021)


BindingDB Entry DOI: 10.7270/Q2WM1HJN
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM490556
PNG
(5-fluoro-N-(2-methylphenyl)-4-(3-oxo-5,6,7,8-tetra...)
Show SMILES C[C@H](Oc1cc(c(F)cc1C(=O)Nc1ccccc1C)-n1nc2CCCCn2c1=O)c1ccccc1 |r|
Show InChI InChI=1S/C28H27FN4O3/c1-18-10-6-7-13-23(18)30-27(34)21-16-22(29)24(33-28(35)32-15-9-8-14-26(32)31-33)17-25(21)36-19(2)20-11-4-3-5-12-20/h3-7,10-13,16-17,19H,8-9,14-15H2,1-2H3,(H,30,34)/t19-/m0/s1
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BAYER AKTIENGESELLSCHAFT; BAYER PHARMA AKTIENGESELLSCHAFT; THE BROAD INSTITUTE, INC.; PRESIDENT AND FELLOWS OF HARVARD COLLEGE; THE GENERAL HOSPITAL CORPORATION

US Patent


Assay Description
Assay—2: The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-Dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller e...

US Patent US10968216 (2021)


BindingDB Entry DOI: 10.7270/Q2WM1HJN
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM470358
PNG
(4-(3-ethyl-4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-tri...)
Show SMILES CCC[C@H](C)Oc1cc(c(F)cc1C(=O)Nc1c(C)cccc1F)-n1nc(CC)n(C)c1=O |r|
Show InChI InChI=1S/C24H28F2N4O3/c1-6-9-15(4)33-20-13-19(30-24(32)29(5)21(7-2)28-30)18(26)12-16(20)23(31)27-22-14(3)10-8-11-17(22)25/h8,10-13,15H,6-7,9H2,1-5H3,(H,27,31)/t15-/m0/s1
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BAYER AKTIENGESELLSCHAFT; BAYER PHARMA AKTIENGELLSCHAFT; THE BROAD INSTITUTE, INC.; PRESIDENT AND FELLOWS OF HARVARD COLLEGE; THE GENERAL HOSPITAL CORPORATION

US Patent


Assay Description
Assay 2: The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-Dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller e...

US Patent US10815215 (2020)


BindingDB Entry DOI: 10.7270/Q2RJ4NJH
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM470561
PNG
(1-(4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro...)
Show SMILES CCCn1c(nn(-c2cc(O[C@@H](C)C(F)(F)F)c(cc2F)C(=O)Nc2c(F)cccc2Cl)c1=O)C(O)=O |r|
Show InChI InChI=1S/C22H18ClF5N4O5/c1-3-7-31-18(20(34)35)30-32(21(31)36)15-9-16(37-10(2)22(26,27)28)11(8-14(15)25)19(33)29-17-12(23)5-4-6-13(17)24/h4-6,8-10H,3,7H2,1-2H3,(H,29,33)(H,34,35)/t10-/m0/s1
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2HQ4414
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM470358
PNG
(4-(3-ethyl-4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-tri...)
Show SMILES CCC[C@H](C)Oc1cc(c(F)cc1C(=O)Nc1c(C)cccc1F)-n1nc(CC)n(C)c1=O |r|
Show InChI InChI=1S/C24H28F2N4O3/c1-6-9-15(4)33-20-13-19(30-24(32)29(5)21(7-2)28-30)18(26)12-16(20)23(31)27-22-14(3)10-8-11-17(22)25/h8,10-13,15H,6-7,9H2,1-5H3,(H,27,31)/t15-/m0/s1
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2HQ4414
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM470561
PNG
(1-(4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro...)
Show SMILES CCCn1c(nn(-c2cc(O[C@@H](C)C(F)(F)F)c(cc2F)C(=O)Nc2c(F)cccc2Cl)c1=O)C(O)=O |r|
Show InChI InChI=1S/C22H18ClF5N4O5/c1-3-7-31-18(20(34)35)30-32(21(31)36)15-9-16(37-10(2)22(26,27)28)11(8-14(15)25)19(33)29-17-12(23)5-4-6-13(17)24/h4-6,8-10H,3,7H2,1-2H3,(H,29,33)(H,34,35)/t10-/m0/s1
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TBA

Assay Description
The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller et al., 19...

Citation and Details

BindingDB Entry DOI: 10.7270/Q20C4ZXM
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM490402
PNG
(5-fluoro-N-(2-methylphenyl)-4-(3-oxo-5,6,7,8-tetra...)
Show SMILES C[C@H](Oc1cc(c(F)cc1C(=O)Nc1ccccc1C)-n1nc2CCCCn2c1=O)C(F)(F)F |r|
Show InChI InChI=1S/C23H22F4N4O3/c1-13-7-3-4-8-17(13)28-21(32)15-11-16(24)18(12-19(15)34-14(2)23(25,26)27)31-22(33)30-10-6-5-9-20(30)29-31/h3-4,7-8,11-12,14H,5-6,9-10H2,1-2H3,(H,28,32)/t14-/m0/s1
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BAYER AKTIENGESELLSCHAFT; BAYER PHARMA AKTIENGESELLSCHAFT; THE BROAD INSTITUTE, INC.; PRESIDENT AND FELLOWS OF HARVARD COLLEGE; THE GENERAL HOSPITAL CORPORATION

US Patent


Assay Description
Assay—2: The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-Dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller e...

US Patent US10968216 (2021)


BindingDB Entry DOI: 10.7270/Q2WM1HJN
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM470358
PNG
(4-(3-ethyl-4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-tri...)
Show SMILES CCC[C@H](C)Oc1cc(c(F)cc1C(=O)Nc1c(C)cccc1F)-n1nc(CC)n(C)c1=O |r|
Show InChI InChI=1S/C24H28F2N4O3/c1-6-9-15(4)33-20-13-19(30-24(32)29(5)21(7-2)28-30)18(26)12-16(20)23(31)27-22-14(3)10-8-11-17(22)25/h8,10-13,15H,6-7,9H2,1-5H3,(H,27,31)/t15-/m0/s1
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TBA

Assay Description
The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-Dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller et al., 19...

Citation and Details

BindingDB Entry DOI: 10.7270/Q20C4ZXM
More data for this
Ligand-Target Pair
Casein kinase I isoform alpha


(Homo sapiens (Human))		BDBM629257
PNG
(2-(4-fluorophenyl)-N-{4-[7-(pyridin-2-yl)-5H-pyrro...)
Show SMILES Fc1ccc(CC(=O)Nc2cc(ccn2)-c2[nH]c3nccnc3c2-c2ccccn2)cc1
PDB

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TBA



Citation and Details
More data for this
Ligand-Target Pair
Casein kinase I isoform alpha


(Homo sapiens (Human))		BDBM629252
PNG
(2-(4-fluorophenyl)-N-[4-(3-phenyl-1H-pyrrolo[3,2-b...)
Show SMILES Fc1ccc(CC(=O)Nc2cc(ccn2)-c2[nH]c3cccnc3c2-c2ccccc2)cc1
PDB

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TBA



Citation and Details
More data for this
Ligand-Target Pair
Casein kinase I isoform alpha


(Homo sapiens (Human))		BDBM629243
PNG
(2-(4-fluorophenyl)-N-{4-[3-(pyridin-2-yl)-1H-pyrro...)
Show SMILES Fc1ccc(CC(=O)Nc2cc(ccn2)-c2[nH]c3cccnc3c2-c2ccccn2)cc1
PDB

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TBA



Citation and Details
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM490548
PNG
(5-fluoro-4-(3-oxo[1,2,4]triazolo[4,3-a]pyridin-2(3...)
Show SMILES CCC[C@H](C)Oc1cc(c(F)cc1C(=O)Nc1cccc(c1)C(F)(F)F)-n1nc2ccccn2c1=O |r|
Show InChI InChI=1S/C25H22F4N4O3/c1-3-7-15(2)36-21-14-20(33-24(35)32-11-5-4-10-22(32)31-33)19(26)13-18(21)23(34)30-17-9-6-8-16(12-17)25(27,28)29/h4-6,8-15H,3,7H2,1-2H3,(H,30,34)/t15-/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



BAYER AKTIENGESELLSCHAFT; BAYER PHARMA AKTIENGESELLSCHAFT; THE BROAD INSTITUTE, INC.; PRESIDENT AND FELLOWS OF HARVARD COLLEGE; THE GENERAL HOSPITAL CORPORATION

US Patent


Assay Description
Assay—2: The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-Dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller e...

US Patent US10968216 (2021)


BindingDB Entry DOI: 10.7270/Q2WM1HJN
More data for this
Ligand-Target Pair
Casein kinase I isoform alpha


(Homo sapiens (Human))		BDBM629280
PNG
(US20230339939, Example 42)
Show SMILES Clc1ccc(CC(=O)Nc2cc(ccn2)-c2[nH]c3cccnc3c2-c2ccccn2)cc1
PDB

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TBA



Citation and Details
More data for this
Ligand-Target Pair
Casein kinase I isoform alpha


(Homo sapiens (Human))		BDBM629258
PNG
(2-(4-fluorophenyl)-N-[4-(7-phenyl-5H-pyrrolo[3,2-c...)
Show SMILES Fc1ccc(CC(=O)Nc2cc(ccn2)-c2[nH]c3ccnnc3c2-c2ccccc2)cc1
PDB

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Citation and Details
More data for this
Ligand-Target Pair
Casein kinase I isoform alpha


(Homo sapiens (Human))		BDBM629288
PNG
(N-{4-[5-fluoro-3-(5-fluoropyridin-2-yl)-1H-pyrrolo...)
Show SMILES Fc1ccc(CC(=O)Nc2cc(ccn2)-c2[nH]c3ccc(F)nc3c2-c2ccc(F)cn2)cc1
PDB

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Citation and Details
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM470552
PNG
(1-(4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro...)
Show SMILES CCn1c(nn(-c2cc(O[C@@H](C)C(F)(F)F)c(cc2F)C(=O)Nc2c(F)cccc2Cl)c1=O)C(O)=O |r|
Show InChI InChI=1S/C21H16ClF5N4O5/c1-3-30-17(19(33)34)29-31(20(30)35)14-8-15(36-9(2)21(25,26)27)10(7-13(14)24)18(32)28-16-11(22)5-4-6-12(16)23/h4-9H,3H2,1-2H3,(H,28,32)(H,33,34)/t9-/m0/s1
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TBA

Assay Description
The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller et al., 19...

Citation and Details

BindingDB Entry DOI: 10.7270/Q20C4ZXM
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM470555
PNG
(1-(4-[(2,6-dichlorophenyl)carbamoyl]-2-fluoro-5-{[...)
Show SMILES CCn1c(nn(-c2cc(O[C@@H](C)C(F)(F)F)c(cc2F)C(=O)Nc2c(Cl)cccc2Cl)c1=O)C(O)=O |r|
Show InChI InChI=1S/C21H16Cl2F4N4O5/c1-3-30-17(19(33)34)29-31(20(30)35)14-8-15(36-9(2)21(25,26)27)10(7-13(14)24)18(32)28-16-11(22)5-4-6-12(16)23/h4-9H,3H2,1-2H3,(H,28,32)(H,33,34)/t9-/m0/s1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2HQ4414
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM490357
PNG
(5-fluoro-N-[2-(methylamino)phenyl]-4-(3-oxo-5,6,7,...)
Show SMILES CCC[C@H](C)Oc1cc(c(F)cc1C(=O)Nc1ccccc1NC)-n1nc2CCCCn2c1=O |r|
Show InChI InChI=1S/C25H30FN5O3/c1-4-9-16(2)34-22-15-21(31-25(33)30-13-8-7-12-23(30)29-31)18(26)14-17(22)24(32)28-20-11-6-5-10-19(20)27-3/h5-6,10-11,14-16,27H,4,7-9,12-13H2,1-3H3,(H,28,32)/t16-/m0/s1
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BAYER AKTIENGESELLSCHAFT; BAYER PHARMA AKTIENGESELLSCHAFT; THE BROAD INSTITUTE, INC.; PRESIDENT AND FELLOWS OF HARVARD COLLEGE; THE GENERAL HOSPITAL CORPORATION

US Patent


Assay Description
Assay—2: The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-Dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller e...

US Patent US10968216 (2021)


BindingDB Entry DOI: 10.7270/Q2WM1HJN
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM470555
PNG
(1-(4-[(2,6-dichlorophenyl)carbamoyl]-2-fluoro-5-{[...)
Show SMILES CCn1c(nn(-c2cc(O[C@@H](C)C(F)(F)F)c(cc2F)C(=O)Nc2c(Cl)cccc2Cl)c1=O)C(O)=O |r|
Show InChI InChI=1S/C21H16Cl2F4N4O5/c1-3-30-17(19(33)34)29-31(20(30)35)14-8-15(36-9(2)21(25,26)27)10(7-13(14)24)18(32)28-16-11(22)5-4-6-12(16)23/h4-9H,3H2,1-2H3,(H,28,32)(H,33,34)/t9-/m0/s1
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Assay Description
The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller et al., 19...

Citation and Details

BindingDB Entry DOI: 10.7270/Q20C4ZXM
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM470555
PNG
(1-(4-[(2,6-dichlorophenyl)carbamoyl]-2-fluoro-5-{[...)
Show SMILES CCn1c(nn(-c2cc(O[C@@H](C)C(F)(F)F)c(cc2F)C(=O)Nc2c(Cl)cccc2Cl)c1=O)C(O)=O |r|
Show InChI InChI=1S/C21H16Cl2F4N4O5/c1-3-30-17(19(33)34)29-31(20(30)35)14-8-15(36-9(2)21(25,26)27)10(7-13(14)24)18(32)28-16-11(22)5-4-6-12(16)23/h4-9H,3H2,1-2H3,(H,28,32)(H,33,34)/t9-/m0/s1
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BAYER AKTIENGESELLSCHAFT; BAYER PHARMA AKTIENGELLSCHAFT; THE BROAD INSTITUTE, INC.; PRESIDENT AND FELLOWS OF HARVARD COLLEGE; THE GENERAL HOSPITAL CORPORATION

US Patent


Assay Description
Assay 1: The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller e...

US Patent US10815215 (2020)


BindingDB Entry DOI: 10.7270/Q2RJ4NJH
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM470552
PNG
(1-(4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro...)
Show SMILES CCn1c(nn(-c2cc(O[C@@H](C)C(F)(F)F)c(cc2F)C(=O)Nc2c(F)cccc2Cl)c1=O)C(O)=O |r|
Show InChI InChI=1S/C21H16ClF5N4O5/c1-3-30-17(19(33)34)29-31(20(30)35)14-8-15(36-9(2)21(25,26)27)10(7-13(14)24)18(32)28-16-11(22)5-4-6-12(16)23/h4-9H,3H2,1-2H3,(H,28,32)(H,33,34)/t9-/m0/s1
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BAYER AKTIENGESELLSCHAFT; BAYER PHARMA AKTIENGELLSCHAFT; THE BROAD INSTITUTE, INC.; PRESIDENT AND FELLOWS OF HARVARD COLLEGE; THE GENERAL HOSPITAL CORPORATION

US Patent


Assay Description
Assay 1: The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller e...

US Patent US10815215 (2020)


BindingDB Entry DOI: 10.7270/Q2RJ4NJH
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM470552
PNG
(1-(4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro...)
Show SMILES CCn1c(nn(-c2cc(O[C@@H](C)C(F)(F)F)c(cc2F)C(=O)Nc2c(F)cccc2Cl)c1=O)C(O)=O |r|
Show InChI InChI=1S/C21H16ClF5N4O5/c1-3-30-17(19(33)34)29-31(20(30)35)14-8-15(36-9(2)21(25,26)27)10(7-13(14)24)18(32)28-16-11(22)5-4-6-12(16)23/h4-9H,3H2,1-2H3,(H,28,32)(H,33,34)/t9-/m0/s1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2HQ4414
More data for this
Ligand-Target Pair
Casein kinase I isoform alpha


(Homo sapiens (Human))		BDBM629265
PNG
(N-{4-[5-fluoro-6-methyl-3-(pyridin-2-yl)-1H-pyrrol...)
Show SMILES Cc1cc2[nH]c(c(-c3ccccn3)c2nc1F)-c1ccnc(NC(=O)Cc2ccc(F)cc2)c1
PDB

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Citation and Details
More data for this
Ligand-Target Pair
Casein kinase I isoform alpha


(Homo sapiens (Human))		BDBM629260
PNG
(N-{4-[7-chloro-3-(pyridin-2-yl)-1H-pyrrolo[3,2-b]p...)
Show SMILES Fc1ccc(CC(=O)Nc2cc(ccn2)-c2[nH]c3c(Cl)ccnc3c2-c2ccccn2)cc1
PDB

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Citation and Details
More data for this
Ligand-Target Pair
Casein kinase I isoform alpha


(Homo sapiens (Human))		BDBM629259
PNG
(2-(4-fluorophenyl)-N-{4-[7-(pyridin-2-yl)-5H-pyrro...)
Show SMILES Fc1ccc(CC(=O)Nc2cc(ccn2)-c2[nH]c3ccnnc3c2-c2ccccn2)cc1
PDB

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Citation and Details
More data for this
Ligand-Target Pair
Casein kinase I isoform alpha


(Homo sapiens (Human))		BDBM629239
PNG
(2-(4-fluorophenyl)-N-{4-[5-fluoro-3-(pyridin-2-yl)...)
Show SMILES CC(C)C(C(=O)Nc1cc(ccn1)-c1[nH]c2ccc(F)nc2c1-c1ccccn1)c1ccc(F)cc1
PDB

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Citation and Details
More data for this
Ligand-Target Pair
Casein kinase I isoform alpha


(Homo sapiens (Human))		BDBM629251
PNG
((+)-2-(4-fluorophenyl)-N-[4-(3-phenyl-1H-pyrrolo[3...)
Show SMILES CC(C(=O)Nc1cc(ccn1)-c1[nH]c2cccnc2c1-c1ccccc1)c1ccc(F)cc1
PDB

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Citation and Details
More data for this
Ligand-Target Pair
Casein kinase I isoform alpha


(Homo sapiens (Human))		BDBM629247
PNG
(2-(4-fluorophenyl)-N-{4-[6-fluoro-3-(pyridin-2-yl)...)
Show SMILES Fc1ccc(CC(=O)Nc2cc(ccn2)-c2[nH]c3cc(F)cnc3c2-c2ccccn2)cc1
PDB

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Citation and Details
More data for this
Ligand-Target Pair
Casein kinase I isoform alpha


(Homo sapiens (Human))		BDBM629286
PNG
((+)-N-{4-[5-fluoro-3-(5-fluoropyridin-2-yl)-1H-pyr...)
Show SMILES CC(C(=O)Nc1cc(ccn1)-c1[nH]c2ccc(F)nc2c1-c1ccc(F)cn1)c1ccc(F)cc1
PDB

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Citation and Details
More data for this
Ligand-Target Pair
Casein kinase I isoform alpha


(Homo sapiens (Human))		BDBM629268
PNG
(US20230339939, Example 30)
Show SMILES C[C@@H](C(=O)Nc1cc(ccn1)-c1[nH]c2cc(C)c(F)nc2c1-c1ccccn1)c1ccc(F)cc1 |r|
PDB

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Citation and Details
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM490359
PNG
(N-(4-amino-2-methylphenyl)-5-fluoro-4-(3-oxo-5,6,7...)
Show SMILES CCC[C@H](C)Oc1cc(c(F)cc1C(=O)Nc1ccc(N)cc1C)-n1nc2CCCCn2c1=O |r|
Show InChI InChI=1S/C25H30FN5O3/c1-4-7-16(3)34-22-14-21(31-25(33)30-11-6-5-8-23(30)29-31)19(26)13-18(22)24(32)28-20-10-9-17(27)12-15(20)2/h9-10,12-14,16H,4-8,11,27H2,1-3H3,(H,28,32)/t16-/m0/s1
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BAYER AKTIENGESELLSCHAFT; BAYER PHARMA AKTIENGESELLSCHAFT; THE BROAD INSTITUTE, INC.; PRESIDENT AND FELLOWS OF HARVARD COLLEGE; THE GENERAL HOSPITAL CORPORATION

US Patent


Assay Description
Assay—1: The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller e...

US Patent US10968216 (2021)


BindingDB Entry DOI: 10.7270/Q2WM1HJN
More data for this
Ligand-Target Pair
Casein kinase I isoform alpha


(Homo sapiens (Human))		BDBM629244
PNG
(2-(4-fluorophenyl)-N-{4-[3-(pyridin-2-yl)-1H-pyrro...)
Show SMILES CC(C(=O)Nc1cc(ccn1)-c1[nH]c2cccnc2c1-c1ccccn1)c1ccc(F)cc1
PDB

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Citation and Details
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM470513
PNG
(4-(3-ethyl-4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-tri...)
Show SMILES CCC(CC)NC(=O)c1cc(F)c(cc1OC(C)CC=C)-n1nc(CC)n(C)c1=O
Show InChI InChI=1S/C22H31FN4O3/c1-7-11-14(5)30-19-13-18(27-22(29)26(6)20(10-4)25-27)17(23)12-16(19)21(28)24-15(8-2)9-3/h7,12-15H,1,8-11H2,2-6H3,(H,24,28)
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BAYER AKTIENGESELLSCHAFT; BAYER PHARMA AKTIENGELLSCHAFT; THE BROAD INSTITUTE, INC.; PRESIDENT AND FELLOWS OF HARVARD COLLEGE; THE GENERAL HOSPITAL CORPORATION

US Patent


Assay Description
Assay 2: The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-Dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller e...

US Patent US10815215 (2020)


BindingDB Entry DOI: 10.7270/Q2RJ4NJH
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM470513
PNG
(4-(3-ethyl-4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-tri...)
Show SMILES CCC(CC)NC(=O)c1cc(F)c(cc1OC(C)CC=C)-n1nc(CC)n(C)c1=O
Show InChI InChI=1S/C22H31FN4O3/c1-7-11-14(5)30-19-13-18(27-22(29)26(6)20(10-4)25-27)17(23)12-16(19)21(28)24-15(8-2)9-3/h7,12-15H,1,8-11H2,2-6H3,(H,24,28)
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Assay Description
The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-Dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller et al., 19...

Citation and Details

BindingDB Entry DOI: 10.7270/Q20C4ZXM
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM490359
PNG
(N-(4-amino-2-methylphenyl)-5-fluoro-4-(3-oxo-5,6,7...)
Show SMILES CCC[C@H](C)Oc1cc(c(F)cc1C(=O)Nc1ccc(N)cc1C)-n1nc2CCCCn2c1=O |r|
Show InChI InChI=1S/C25H30FN5O3/c1-4-7-16(3)34-22-14-21(31-25(33)30-11-6-5-8-23(30)29-31)19(26)13-18(22)24(32)28-20-10-9-17(27)12-15(20)2/h9-10,12-14,16H,4-8,11,27H2,1-3H3,(H,28,32)/t16-/m0/s1
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BAYER AKTIENGESELLSCHAFT; BAYER PHARMA AKTIENGESELLSCHAFT; THE BROAD INSTITUTE, INC.; PRESIDENT AND FELLOWS OF HARVARD COLLEGE; THE GENERAL HOSPITAL CORPORATION

US Patent


Assay Description
Assay—2: The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-Dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller e...

US Patent US10968216 (2021)


BindingDB Entry DOI: 10.7270/Q2WM1HJN
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM470513
PNG
(4-(3-ethyl-4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-tri...)
Show SMILES CCC(CC)NC(=O)c1cc(F)c(cc1OC(C)CC=C)-n1nc(CC)n(C)c1=O
Show InChI InChI=1S/C22H31FN4O3/c1-7-11-14(5)30-19-13-18(27-22(29)26(6)20(10-4)25-27)17(23)12-16(19)21(28)24-15(8-2)9-3/h7,12-15H,1,8-11H2,2-6H3,(H,24,28)
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2HQ4414
More data for this
Ligand-Target Pair
Casein kinase I isoform alpha


(Homo sapiens (Human))		BDBM629253
PNG
(2-(4-fluorophenyl)-N-{4-[3-(3-fluorophenyl)-1H-pyr...)
Show SMILES Fc1ccc(CC(=O)Nc2cc(ccn2)-c2[nH]c3cccnc3c2-c2cccc(F)c2)cc1
PDB

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Citation and Details
More data for this
Ligand-Target Pair
Casein kinase I isoform alpha


(Homo sapiens (Human))		BDBM629255
PNG
(N-{4-[3-(5-chlorothiophen-2-yl)-1H-pyrrolo[3,2-b]p...)
Show SMILES Fc1ccc(CC(=O)Nc2cc(ccn2)-c2[nH]c3cccnc3c2-c2ccc(Cl)s2)cc1
PDB

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Citation and Details
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM490333
PNG
(N-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-5,6,7,8-t...)
Show SMILES CCC[C@H](C)Oc1cc(c(F)cc1C(=O)Nc1c(F)cccc1F)-n1nc2CCCCn2c1=O |r|
Show InChI InChI=1S/C24H25F3N4O3/c1-3-7-14(2)34-20-13-19(31-24(33)30-11-5-4-10-21(30)29-31)18(27)12-15(20)23(32)28-22-16(25)8-6-9-17(22)26/h6,8-9,12-14H,3-5,7,10-11H2,1-2H3,(H,28,32)/t14-/m0/s1
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BAYER AKTIENGESELLSCHAFT; BAYER PHARMA AKTIENGESELLSCHAFT; THE BROAD INSTITUTE, INC.; PRESIDENT AND FELLOWS OF HARVARD COLLEGE; THE GENERAL HOSPITAL CORPORATION

US Patent


Assay Description
Assay—2: The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-Dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller e...

US Patent US10968216 (2021)


BindingDB Entry DOI: 10.7270/Q2WM1HJN
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM470565
PNG
(1-(4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro...)
Show SMILES C[C@H](Oc1cc(c(F)cc1C(=O)Nc1c(F)cccc1Cl)-n1nc(C(O)=O)n(CC=C)c1=O)C(F)(F)F |r|
Show InChI InChI=1S/C22H16ClF5N4O5/c1-3-7-31-18(20(34)35)30-32(21(31)36)15-9-16(37-10(2)22(26,27)28)11(8-14(15)25)19(33)29-17-12(23)5-4-6-13(17)24/h3-6,8-10H,1,7H2,2H3,(H,29,33)(H,34,35)/t10-/m0/s1
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Assay Description
The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller et al., 19...

Citation and Details

BindingDB Entry DOI: 10.7270/Q20C4ZXM
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM470565
PNG
(1-(4-[(2-chloro-6-fluorophenyl)carbamoyl]-2-fluoro...)
Show SMILES C[C@H](Oc1cc(c(F)cc1C(=O)Nc1c(F)cccc1Cl)-n1nc(C(O)=O)n(CC=C)c1=O)C(F)(F)F |r|
Show InChI InChI=1S/C22H16ClF5N4O5/c1-3-7-31-18(20(34)35)30-32(21(31)36)15-9-16(37-10(2)22(26,27)28)11(8-14(15)25)19(33)29-17-12(23)5-4-6-13(17)24/h3-6,8-10H,1,7H2,2H3,(H,29,33)(H,34,35)/t10-/m0/s1
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BAYER AKTIENGESELLSCHAFT; BAYER PHARMA AKTIENGELLSCHAFT; THE BROAD INSTITUTE, INC.; PRESIDENT AND FELLOWS OF HARVARD COLLEGE; THE GENERAL HOSPITAL CORPORATION

US Patent


Assay Description
Assay 1: The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller e...

US Patent US10815215 (2020)


BindingDB Entry DOI: 10.7270/Q2RJ4NJH
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM490477
PNG
(N-(5-amino-3-methylpyridin-2-yl)-2-[(1S)-1-cyclohe...)
Show SMILES C[C@H](Oc1cc(c(F)cc1C(=O)Nc1ncc(N)cc1C)-n1nc2CCCCn2c1=O)C1CCCCC1 |r|
Show InChI InChI=1S/C27H33FN6O3/c1-16-12-19(29)15-30-25(16)31-26(35)20-13-21(28)22(34-27(36)33-11-7-6-10-24(33)32-34)14-23(20)37-17(2)18-8-4-3-5-9-18/h12-15,17-18H,3-11,29H2,1-2H3,(H,30,31,35)/t17-/m0/s1
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BAYER AKTIENGESELLSCHAFT; BAYER PHARMA AKTIENGESELLSCHAFT; THE BROAD INSTITUTE, INC.; PRESIDENT AND FELLOWS OF HARVARD COLLEGE; THE GENERAL HOSPITAL CORPORATION

US Patent


Assay Description
Assay—2: The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-Dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller e...

US Patent US10968216 (2021)


BindingDB Entry DOI: 10.7270/Q2WM1HJN
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM490360
PNG
(5-fluoro-N-(2-fluoro-6-methylphenyl)-4-(3-oxo-5,6,...)
Show SMILES CCC[C@H](C)Oc1cc(c(F)cc1C(=O)Nc1c(C)cccc1F)-n1nc2CCCCn2c1=O |r|
Show InChI InChI=1S/C25H28F2N4O3/c1-4-8-16(3)34-21-14-20(31-25(33)30-12-6-5-11-22(30)29-31)19(27)13-17(21)24(32)28-23-15(2)9-7-10-18(23)26/h7,9-10,13-14,16H,4-6,8,11-12H2,1-3H3,(H,28,32)/t16-/m0/s1
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BAYER AKTIENGESELLSCHAFT; BAYER PHARMA AKTIENGESELLSCHAFT; THE BROAD INSTITUTE, INC.; PRESIDENT AND FELLOWS OF HARVARD COLLEGE; THE GENERAL HOSPITAL CORPORATION

US Patent


Assay Description
Assay—2: The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-Dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller e...

US Patent US10968216 (2021)


BindingDB Entry DOI: 10.7270/Q2WM1HJN
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM490403
PNG
(5-fluoro-N-(2-fluoro-6-methylphenyl)-4-(3-oxo-5,6,...)
Show SMILES C[C@H](Oc1cc(c(F)cc1C(=O)Nc1c(C)cccc1F)-n1nc2CCCCn2c1=O)C(F)(F)F |r|
Show InChI InChI=1S/C23H21F5N4O3/c1-12-6-5-7-15(24)20(12)29-21(33)14-10-16(25)17(11-18(14)35-13(2)23(26,27)28)32-22(34)31-9-4-3-8-19(31)30-32/h5-7,10-11,13H,3-4,8-9H2,1-2H3,(H,29,33)/t13-/m0/s1
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BAYER AKTIENGESELLSCHAFT; BAYER PHARMA AKTIENGESELLSCHAFT; THE BROAD INSTITUTE, INC.; PRESIDENT AND FELLOWS OF HARVARD COLLEGE; THE GENERAL HOSPITAL CORPORATION

US Patent


Assay Description
Assay—2: The enzymatic assay couples DHODH activity with bleaching of the dye 2,6-Dichlorophenolindophenol (DCIP) (Knecht and Loffler, 1998; Miller e...

US Patent US10968216 (2021)


BindingDB Entry DOI: 10.7270/Q2WM1HJN
More data for this
Ligand-Target Pair
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