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Compile Data Set for Download or QSAR

Found 602 hits from Central China Normal University   
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
Acetolactate synthase


(Arabidopsis thaliana)
BDBM50487040
PNG
(PYRIMINOBAC-METHYL)
Show SMILES CO\N=C(\C)c1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)OC
Show InChI InChI=1S/C17H19N3O6/c1-10(20-25-5)11-7-6-8-12(15(11)16(21)24-4)26-17-18-13(22-2)9-14(19-17)23-3/h6-9H,1-5H3/b20-10-
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0.490n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of wild type Arabidopsis thaliana acetohydroxyacid synthase


J Agric Food Chem 54: 9135-9 (2006)

More data for this
Ligand-Target Pair
Cytochrome b


(Sus scrofa)
BDBM50487138
PNG
(CHEMBL2251795)
Show SMILES CO\C=C(\C(=O)OC)c1ccccc1COc1cc(nn1C)-c1cc(Cl)ccc1O
Show InChI InChI=1S/C22H21ClN2O5/c1-25-21(11-19(24-25)17-10-15(23)8-9-20(17)26)30-12-14-6-4-5-7-16(14)18(13-28-2)22(27)29-3/h4-11,13,26H,12H2,1-3H3/b18-13+
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0.570n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of Sus scrofa (pig) heart cytochrome bc1 complex using DBH2 as substrate by spectrophotometric analysis


J Am Chem Soc 132: 185-94 (2010)

More data for this
Ligand-Target Pair
Cytochrome b


(Sus scrofa)
BDBM50487139
PNG
(CHEMBL2251793)
Show SMILES CO\C=C(\C(=O)OC)c1ccccc1COc1cc(nn1C)-c1ccccc1O
Show InChI InChI=1S/C22H22N2O5/c1-24-21(12-19(23-24)17-10-6-7-11-20(17)25)29-13-15-8-4-5-9-16(15)18(14-27-2)22(26)28-3/h4-12,14,25H,13H2,1-3H3/b18-14+
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1.20n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of Sus scrofa (pig) heart cytochrome bc1 complex using DBH2 as substrate by spectrophotometric analysis


J Am Chem Soc 132: 185-94 (2010)

More data for this
Ligand-Target Pair
Acetolactate synthase


(Arabidopsis thaliana)
BDBM50487044
PNG
(CHEMBL2253248)
Show SMILES COc1cc(OC)nc(Oc2cccc3c(C)nn(Cc4ccc(Cl)cc4)c(=O)c23)n1
Show InChI InChI=1S/C22H19ClN4O4/c1-13-16-5-4-6-17(31-22-24-18(29-2)11-19(25-22)30-3)20(16)21(28)27(26-13)12-14-7-9-15(23)10-8-14/h4-11H,12H2,1-3H3
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2n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of wild type Arabidopsis thaliana acetohydroxyacid synthase


J Agric Food Chem 54: 9135-9 (2006)

More data for this
Ligand-Target Pair
Acetolactate synthase


(Arabidopsis thaliana)
BDBM50487043
PNG
(CHEMBL2253250)
Show SMILES COc1cc(OC)nc(Oc2cccc3c(C)nn(Cc4ccccc4Cl)c(=O)c23)n1
Show InChI InChI=1S/C22H19ClN4O4/c1-13-15-8-6-10-17(31-22-24-18(29-2)11-19(25-22)30-3)20(15)21(28)27(26-13)12-14-7-4-5-9-16(14)23/h4-11H,12H2,1-3H3
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2.10n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of wild type Arabidopsis thaliana acetohydroxyacid synthase


J Agric Food Chem 54: 9135-9 (2006)

More data for this
Ligand-Target Pair
Acetolactate synthase


(Arabidopsis thaliana)
BDBM50487049
PNG
(CHEMBL2253251)
Show SMILES COc1cc(OC)nc(Oc2cccc3c(C)nn(Cc4cccc(Cl)c4)c(=O)c23)n1
Show InChI InChI=1S/C22H19ClN4O4/c1-13-16-8-5-9-17(31-22-24-18(29-2)11-19(25-22)30-3)20(16)21(28)27(26-13)12-14-6-4-7-15(23)10-14/h4-11H,12H2,1-3H3
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2.20n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of wild type Arabidopsis thaliana acetohydroxyacid synthase


J Agric Food Chem 54: 9135-9 (2006)

More data for this
Ligand-Target Pair
Acetolactate synthase


(Arabidopsis thaliana)
BDBM50487035
PNG
(CHEMBL2253252)
Show SMILES COc1cc(OC)nc(Oc2cccc3c(C)nn(Cc4ccccc4C)c(=O)c23)n1
Show InChI InChI=1S/C23H22N4O4/c1-14-8-5-6-9-16(14)13-27-22(28)21-17(15(2)26-27)10-7-11-18(21)31-23-24-19(29-3)12-20(25-23)30-4/h5-12H,13H2,1-4H3
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2.60n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of wild type Arabidopsis thaliana acetohydroxyacid synthase


J Agric Food Chem 54: 9135-9 (2006)

More data for this
Ligand-Target Pair
Acetolactate synthase


(Arabidopsis thaliana)
BDBM50487038
PNG
(CHEMBL2253249)
Show SMILES COc1cc(OC)nc(Oc2cccc3c(C)nn(Cc4cc(C)ccc4[N+]([O-])=O)c(=O)c23)n1
Show InChI InChI=1S/C23H21N5O6/c1-13-8-9-17(28(30)31)15(10-13)12-27-22(29)21-16(14(2)26-27)6-5-7-18(21)34-23-24-19(32-3)11-20(25-23)33-4/h5-11H,12H2,1-4H3
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3.10n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of wild type Arabidopsis thaliana acetohydroxyacid synthase


J Agric Food Chem 54: 9135-9 (2006)

More data for this
Ligand-Target Pair
Acetolactate synthase


(Arabidopsis thaliana)
BDBM50487050
PNG
(CHEMBL2253246)
Show SMILES COc1cc(OC)nc(Oc2cccc3c(C)nn(Cc4ccc(Br)cc4)c(=O)c23)n1
Show InChI InChI=1S/C22H19BrN4O4/c1-13-16-5-4-6-17(31-22-24-18(29-2)11-19(25-22)30-3)20(16)21(28)27(26-13)12-14-7-9-15(23)10-8-14/h4-11H,12H2,1-3H3
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3.10n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of wild type Arabidopsis thaliana acetohydroxyacid synthase


J Agric Food Chem 54: 9135-9 (2006)

More data for this
Ligand-Target Pair
Cytochrome b


(Sus scrofa)
BDBM50487144
PNG
(CHEMBL2251794)
Show SMILES CO\C=C(\C(=O)OC)c1ccccc1COc1cc(nn1C)-c1cc(C)ccc1O
Show InChI InChI=1S/C23H24N2O5/c1-15-9-10-21(26)18(11-15)20-12-22(25(2)24-20)30-13-16-7-5-6-8-17(16)19(14-28-3)23(27)29-4/h5-12,14,26H,13H2,1-4H3/b19-14+
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3.10n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of Sus scrofa (pig) heart cytochrome bc1 complex using DBH2 as substrate by spectrophotometric analysis


J Am Chem Soc 132: 185-94 (2010)

More data for this
Ligand-Target Pair
Cytochrome b


(Sus scrofa)
BDBM50487137
PNG
(CHEBI:78780 | DNDI1724943 | PYRACLOSTROBIN)
Show SMILES CON(C(=O)OC)c1ccccc1COc1ccn(n1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3
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3.30n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of Sus scrofa (pig) heart cytochrome bc1 complex using DBH2 as substrate by spectrophotometric analysis


J Am Chem Soc 132: 185-94 (2010)

More data for this
Ligand-Target Pair
Acetolactate synthase


(Arabidopsis thaliana)
BDBM50487047
PNG
(CHEMBL2253244)
Show SMILES COc1cc(OC)nc(Oc2cccc3c(C)nn(Cc4ccccc4Br)c(=O)c23)n1
Show InChI InChI=1S/C22H19BrN4O4/c1-13-15-8-6-10-17(31-22-24-18(29-2)11-19(25-22)30-3)20(15)21(28)27(26-13)12-14-7-4-5-9-16(14)23/h4-11H,12H2,1-3H3
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3.60n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of wild type Arabidopsis thaliana acetohydroxyacid synthase


J Agric Food Chem 54: 9135-9 (2006)

More data for this
Ligand-Target Pair
Cytochrome b


(Sus scrofa)
BDBM50487146
PNG
(CHEMBL2251796)
Show SMILES CO\N=C(\C(=O)OC)c1ccccc1COc1cc(nn1C)-c1ccccc1O
Show InChI InChI=1S/C21H21N3O5/c1-24-19(12-17(22-24)16-10-6-7-11-18(16)25)29-13-14-8-4-5-9-15(14)20(23-28-3)21(26)27-2/h4-12,25H,13H2,1-3H3/b23-20+
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3.80n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of Sus scrofa (pig) heart cytochrome bc1 complex using DBH2 as substrate by spectrophotometric analysis


J Am Chem Soc 132: 185-94 (2010)

More data for this
Ligand-Target Pair
Acetolactate synthase


(Arabidopsis thaliana)
BDBM50487053
PNG
(CHEMBL2253240)
Show SMILES COc1cc(OC)nc(Oc2cccc3c(C)nn(Cc4ccc(Br)cc4F)c(=O)c23)n1
Show InChI InChI=1S/C22H18BrFN4O4/c1-12-15-5-4-6-17(32-22-25-18(30-2)10-19(26-22)31-3)20(15)21(29)28(27-12)11-13-7-8-14(23)9-16(13)24/h4-10H,11H2,1-3H3
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4.20n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of wild type Arabidopsis thaliana acetohydroxyacid synthase


J Agric Food Chem 54: 9135-9 (2006)

More data for this
Ligand-Target Pair
Acetolactate synthase


(Arabidopsis thaliana)
BDBM50487042
PNG
(CHEMBL2253253)
Show SMILES CCCCn1nc(C)c2cccc(Oc3nc(OC)cc(OC)n3)c2c1=O
Show InChI InChI=1S/C19H22N4O4/c1-5-6-10-23-18(24)17-13(12(2)22-23)8-7-9-14(17)27-19-20-15(25-3)11-16(21-19)26-4/h7-9,11H,5-6,10H2,1-4H3
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4.40n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of wild type Arabidopsis thaliana acetohydroxyacid synthase


J Agric Food Chem 54: 9135-9 (2006)

More data for this
Ligand-Target Pair
Acetolactate synthase


(Arabidopsis thaliana)
BDBM50487039
PNG
(CHEMBL2253256)
Show SMILES CCOC(=O)Cn1nc(C)c2cccc(Oc3nc(OC)cc(OC)n3)c2c1=O
Show InChI InChI=1S/C19H20N4O6/c1-5-28-16(24)10-23-18(25)17-12(11(2)22-23)7-6-8-13(17)29-19-20-14(26-3)9-15(21-19)27-4/h6-9H,5,10H2,1-4H3
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5.60n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of wild type Arabidopsis thaliana acetohydroxyacid synthase


J Agric Food Chem 54: 9135-9 (2006)

More data for this
Ligand-Target Pair
Acetolactate synthase


(Arabidopsis thaliana)
BDBM50487048
PNG
(CHEMBL2253241)
Show SMILES COc1cc(OC)nc(Oc2cccc3c(C)nn(Cc4c(F)cccc4F)c(=O)c23)n1
Show InChI InChI=1S/C22H18F2N4O4/c1-12-13-6-4-9-17(32-22-25-18(30-2)10-19(26-22)31-3)20(13)21(29)28(27-12)11-14-15(23)7-5-8-16(14)24/h4-10H,11H2,1-3H3
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6.30n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of wild type Arabidopsis thaliana acetohydroxyacid synthase


J Agric Food Chem 54: 9135-9 (2006)

More data for this
Ligand-Target Pair
Acetolactate synthase


(Arabidopsis thaliana)
BDBM50487045
PNG
(CHEMBL2253247)
Show SMILES COc1cc(OC)nc(Oc2cccc3c(C)nn(Cc4ccc(C)cc4)c(=O)c23)n1
Show InChI InChI=1S/C23H22N4O4/c1-14-8-10-16(11-9-14)13-27-22(28)21-17(15(2)26-27)6-5-7-18(21)31-23-24-19(29-3)12-20(25-23)30-4/h5-12H,13H2,1-4H3
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6.40n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of wild type Arabidopsis thaliana acetohydroxyacid synthase


J Agric Food Chem 54: 9135-9 (2006)

More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50394447
PNG
(CHEMBL2159662)
Show SMILES CC(=O)c1ccccc1NC(=O)c1ccc(OCCCCC[n+]2cccc3ccccc23)cc1
Show InChI InChI=1S/C29H28N2O3/c1-22(32)26-12-4-5-13-27(26)30-29(33)24-15-17-25(18-16-24)34-21-8-2-7-19-31-20-9-11-23-10-3-6-14-28(23)31/h3-6,9-18,20H,2,7-8,19,21H2,1H3/p+1
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6.5n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine as substrate


Bioorg Med Chem 20: 6739-50 (2012)


Article DOI: 10.1016/j.bmc.2012.09.016
BindingDB Entry DOI: 10.7270/Q2ZW1N1Z
More data for this
Ligand-Target Pair
Acetolactate synthase


(Arabidopsis thaliana)
BDBM50487037
PNG
(CHEMBL2253234)
Show SMILES CCc1ccc(cc1)C(=O)n1nc(C)c2cccc(Oc3nc(OC)cc(OC)n3)c2c1=O
Show InChI InChI=1S/C24H22N4O5/c1-5-15-9-11-16(12-10-15)22(29)28-23(30)21-17(14(2)27-28)7-6-8-18(21)33-24-25-19(31-3)13-20(26-24)32-4/h6-13H,5H2,1-4H3
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7.10n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of wild type Arabidopsis thaliana acetohydroxyacid synthase


J Agric Food Chem 54: 9135-9 (2006)

More data for this
Ligand-Target Pair
Acetolactate synthase


(Arabidopsis thaliana)
BDBM50487046
PNG
(CHEMBL2253245)
Show SMILES COc1cc(OC)nc(Oc2cccc3c(C)nn(Cc4cccc(Br)c4)c(=O)c23)n1
Show InChI InChI=1S/C22H19BrN4O4/c1-13-16-8-5-9-17(31-22-24-18(29-2)11-19(25-22)30-3)20(16)21(28)27(26-13)12-14-6-4-7-15(23)10-14/h4-11H,12H2,1-3H3
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7.60n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of wild type Arabidopsis thaliana acetohydroxyacid synthase


J Agric Food Chem 54: 9135-9 (2006)

More data for this
Ligand-Target Pair
Acetolactate synthase


(Arabidopsis thaliana)
BDBM50487052
PNG
(CHEMBL2253236)
Show SMILES COc1cc(OC)nc(Oc2cccc3c(C)nn(CC4OCCO4)c(=O)c23)n1
Show InChI InChI=1S/C19H20N4O6/c1-11-12-5-4-6-13(29-19-20-14(25-2)9-15(21-19)26-3)17(12)18(24)23(22-11)10-16-27-7-8-28-16/h4-6,9,16H,7-8,10H2,1-3H3
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7.80n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of wild type Arabidopsis thaliana acetohydroxyacid synthase


J Agric Food Chem 54: 9135-9 (2006)

More data for this
Ligand-Target Pair
Acetolactate synthase


(Arabidopsis thaliana)
BDBM50487034
PNG
(CHEMBL2253254)
Show SMILES COc1cc(OC)nc(Oc2cccc3c(C)n[nH]c(=O)c23)n1
Show InChI InChI=1S/C15H14N4O4/c1-8-9-5-4-6-10(13(9)14(20)19-18-8)23-15-16-11(21-2)7-12(17-15)22-3/h4-7H,1-3H3,(H,19,20)
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7.90n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of wild type Arabidopsis thaliana acetohydroxyacid synthase


J Agric Food Chem 54: 9135-9 (2006)

More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50056112
PNG
(CHEMBL3326702)
Show SMILES COc1cc2cc(C(=O)NCCCCCNc3c4CCCCc4nc4ccccc34)c(=O)oc2cc1OC
Show InChI InChI=1S/C30H33N3O5/c1-36-26-17-19-16-22(30(35)38-25(19)18-27(26)37-2)29(34)32-15-9-3-8-14-31-28-20-10-4-6-12-23(20)33-24-13-7-5-11-21(24)28/h4,6,10,12,16-18H,3,5,7-9,11,13-15H2,1-2H3,(H,31,33)(H,32,34)
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8.10n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human BChE assessed as acetylthiocholine hydrolysis


Bioorg Med Chem 22: 4784-91 (2014)


Article DOI: 10.1016/j.bmc.2014.06.057
BindingDB Entry DOI: 10.7270/Q27M09KB
More data for this
Ligand-Target Pair
Protoporphyrinogen oxidase


(Bacillus subtilis (strain 168))
BDBM50414826
PNG
(CHEMBL575443)
Show SMILES CCC(N1C(=O)COc2cc(F)c(cc12)N1C(=O)C2=C(CCCC2)C1=O)C(=O)OC
Show InChI InChI=1/C21H21FN2O6/c1-3-14(21(28)29-2)23-16-9-15(13(22)8-17(16)30-10-18(23)25)24-19(26)11-6-4-5-7-12(11)20(24)27/h8-9,14H,3-7,10H2,1-2H3
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8.13n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of Bacillus subtilis Protoporphyrinogen oxidase by capillary electrophoresis


Bioorg Med Chem 17: 4935-42 (2009)


Article DOI: 10.1016/j.bmc.2009.06.003
BindingDB Entry DOI: 10.7270/Q2QR4ZCR
More data for this
Ligand-Target Pair
Acetolactate synthase


(Arabidopsis thaliana)
BDBM50487054
PNG
(CHEMBL2253239)
Show SMILES COc1cc(OC)nc(Oc2cccc3c(C)nn(Cc4ccccc4)c(=O)c23)n1
Show InChI InChI=1S/C22H20N4O4/c1-14-16-10-7-11-17(30-22-23-18(28-2)12-19(24-22)29-3)20(16)21(27)26(25-14)13-15-8-5-4-6-9-15/h4-12H,13H2,1-3H3
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8.20n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of wild type Arabidopsis thaliana acetohydroxyacid synthase


J Agric Food Chem 54: 9135-9 (2006)

More data for this
Ligand-Target Pair
Protoporphyrinogen oxidase


(Bacillus subtilis (strain 168))
BDBM50414833
PNG
(CHEMBL573409)
Show SMILES Fc1cccc(Cl)c1C(=O)NC(=O)Nc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
Show InChI InChI=1S/C22H15Cl2F2N3O4/c23-12-6-3-7-14(25)18(12)19(30)28-22(33)27-16-9-17(15(26)8-13(16)24)29-20(31)10-4-1-2-5-11(10)21(29)32/h3,6-9H,1-2,4-5H2,(H2,27,28,30,33)
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8.32n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of Bacillus subtilis Protoporphyrinogen oxidase by capillary electrophoresis


Bioorg Med Chem 17: 4935-42 (2009)


Article DOI: 10.1016/j.bmc.2009.06.003
BindingDB Entry DOI: 10.7270/Q2QR4ZCR
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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8.70n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BChE using acetylthiocholine as substrate


Bioorg Med Chem 20: 6739-50 (2012)


Article DOI: 10.1016/j.bmc.2012.09.016
BindingDB Entry DOI: 10.7270/Q2ZW1N1Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases


(Homo sapiens (Human))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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8.70n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human BChE assessed as acetylthiocholine hydrolysis


Bioorg Med Chem 22: 4784-91 (2014)


Article DOI: 10.1016/j.bmc.2014.06.057
BindingDB Entry DOI: 10.7270/Q27M09KB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases


(Homo sapiens (Human))
BDBM50394448
PNG
(CHEMBL2159661)
Show SMILES CC(=O)c1ccccc1NC(=O)c1ccc(OCCCCCC[n+]2ccc3ccccc3c2)cc1
Show InChI InChI=1S/C30H30N2O3/c1-23(33)28-12-6-7-13-29(28)31-30(34)25-14-16-27(17-15-25)35-21-9-3-2-8-19-32-20-18-24-10-4-5-11-26(24)22-32/h4-7,10-18,20,22H,2-3,8-9,19,21H2,1H3/p+1
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9.40n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine as substrate


Bioorg Med Chem 20: 6739-50 (2012)


Article DOI: 10.1016/j.bmc.2012.09.016
BindingDB Entry DOI: 10.7270/Q2ZW1N1Z
More data for this
Ligand-Target Pair
4-hydroxyphenylpyruvate dioxygenase


(Homo sapiens (Human))
BDBM50024721
PNG
(CHEMBL3342603)
Show SMILES Cc1nc2ccc(cc2c(=O)n1-c1cccc(Cl)c1)C(=O)c1cnn(C)c1O
Show InChI InChI=1S/C20H15ClN4O3/c1-11-23-17-7-6-12(18(26)16-10-22-24(2)19(16)27)8-15(17)20(28)25(11)14-5-3-4-13(21)9-14/h3-10,27H,1-2H3
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10n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrop...


Bioorg Med Chem 22: 5194-211 (2014)


Article DOI: 10.1016/j.bmc.2014.08.011
BindingDB Entry DOI: 10.7270/Q2DF6SRG
More data for this
Ligand-Target Pair
Acetolactate synthase


(Arabidopsis thaliana)
BDBM50487057
PNG
(CHEMBL2253242)
Show SMILES COc1cc(OC)nc(Oc2cccc3c(C)nn(Cc4ccc(F)cc4F)c(=O)c23)n1
Show InChI InChI=1S/C22H18F2N4O4/c1-12-15-5-4-6-17(32-22-25-18(30-2)10-19(26-22)31-3)20(15)21(29)28(27-12)11-13-7-8-14(23)9-16(13)24/h4-10H,11H2,1-3H3
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10n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of wild type Arabidopsis thaliana acetohydroxyacid synthase


J Agric Food Chem 54: 9135-9 (2006)

More data for this
Ligand-Target Pair
Succinate dehydrogenase cytochrome b560 subunit, mitochondrial


(Sus scrofa)
BDBM50079610
PNG
(CHEMBL3417782)
Show SMILES Cn1cc(C(=O)Nc2ccc3oc(SCc4ccc(OC(F)(F)F)cc4)nc3c2)c(n1)C(F)F
Show InChI InChI=1S/C21H15F5N4O3S/c1-30-9-14(17(29-30)18(22)23)19(31)27-12-4-7-16-15(8-12)28-20(32-16)34-10-11-2-5-13(6-3-11)33-21(24,25)26/h2-9,18H,10H2,1H3,(H,27,31)
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11n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of porcine heart SQR in SCR complex with respect to DCIP substrate at 23 degC by double-reciprocal plot


Eur J Med Chem 95: 424-34 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.060
BindingDB Entry DOI: 10.7270/Q27946D8
More data for this
Ligand-Target Pair
4-hydroxyphenylpyruvate dioxygenase


(Homo sapiens (Human))
BDBM50024752
PNG
(CHEMBL3343183)
Show SMILES Cc1ccc(c(Br)c1)-n1c(C)nc2ccc(cc2c1=O)C(=O)c1cnn(C)c1O
Show InChI InChI=1S/C21H17BrN4O3/c1-11-4-7-18(16(22)8-11)26-12(2)24-17-6-5-13(9-14(17)21(26)29)19(27)15-10-23-25(3)20(15)28/h4-10,28H,1-3H3
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11n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrop...


Bioorg Med Chem 22: 5194-211 (2014)


Article DOI: 10.1016/j.bmc.2014.08.011
BindingDB Entry DOI: 10.7270/Q2DF6SRG
More data for this
Ligand-Target Pair
Protoporphyrinogen oxidase


(Bacillus subtilis (strain 168))
BDBM50414834
PNG
(CHEMBL573884)
Show SMILES Fc1cc(Cl)c(NC(=O)NC(=O)c2c(Cl)cccc2Cl)cc1N1C(=O)C2=C(CCCC2)C1=O
Show InChI InChI=1S/C22H15Cl3FN3O4/c23-12-6-3-7-13(24)18(12)19(30)28-22(33)27-16-9-17(15(26)8-14(16)25)29-20(31)10-4-1-2-5-11(10)21(29)32/h3,6-9H,1-2,4-5H2,(H2,27,28,30,33)
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12.9n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of Bacillus subtilis Protoporphyrinogen oxidase by capillary electrophoresis


Bioorg Med Chem 17: 4935-42 (2009)


Article DOI: 10.1016/j.bmc.2009.06.003
BindingDB Entry DOI: 10.7270/Q2QR4ZCR
More data for this
Ligand-Target Pair
Cytochrome b


(Sus scrofa)
BDBM50487145
PNG
(CHEMBL2251799)
Show SMILES CO\C=C(\C(=O)OC)c1ccccc1COc1cc(nn1C)-c1ccccc1OCc1ccccc1
Show InChI InChI=1S/C29H28N2O5/c1-31-28(36-19-22-13-7-8-14-23(22)25(20-33-2)29(32)34-3)17-26(30-31)24-15-9-10-16-27(24)35-18-21-11-5-4-6-12-21/h4-17,20H,18-19H2,1-3H3/b25-20+
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13n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of Sus scrofa (pig) heart cytochrome bc1 complex using DBH2 as substrate by spectrophotometric analysis


J Am Chem Soc 132: 185-94 (2010)

More data for this
Ligand-Target Pair
4-hydroxyphenylpyruvate dioxygenase


(Homo sapiens (Human))
BDBM50024719
PNG
(CHEMBL3342605)
Show SMILES Cc1cccc(c1)-n1c(C)nc2ccc(cc2c1=O)C(=O)c1cnn(C)c1O
Show InChI InChI=1S/C21H18N4O3/c1-12-5-4-6-15(9-12)25-13(2)23-18-8-7-14(10-16(18)21(25)28)19(26)17-11-22-24(3)20(17)27/h4-11,27H,1-3H3
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13n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrop...


Bioorg Med Chem 22: 5194-211 (2014)


Article DOI: 10.1016/j.bmc.2014.08.011
BindingDB Entry DOI: 10.7270/Q2DF6SRG
More data for this
Ligand-Target Pair
Acetolactate synthase


(Arabidopsis thaliana)
BDBM50487036
PNG
(CHEMBL2253243)
Show SMILES COc1cc(OC)nc(Oc2cccc3c(C)nn(Cc4cccc(F)c4)c(=O)c23)n1
Show InChI InChI=1S/C22H19FN4O4/c1-13-16-8-5-9-17(31-22-24-18(29-2)11-19(25-22)30-3)20(16)21(28)27(26-13)12-14-6-4-7-15(23)10-14/h4-11H,12H2,1-3H3
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14n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of wild type Arabidopsis thaliana acetohydroxyacid synthase


J Agric Food Chem 54: 9135-9 (2006)

More data for this
Ligand-Target Pair
4-hydroxyphenylpyruvate dioxygenase


(Homo sapiens (Human))
BDBM50024720
PNG
(CHEMBL3342604)
Show SMILES Cc1nc2ccc(cc2c(=O)n1-c1cccc(Br)c1)C(=O)c1cnn(C)c1O
Show InChI InChI=1S/C20H15BrN4O3/c1-11-23-17-7-6-12(18(26)16-10-22-24(2)19(16)27)8-15(17)20(28)25(11)14-5-3-4-13(21)9-14/h3-10,27H,1-2H3
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14n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrop...


Bioorg Med Chem 22: 5194-211 (2014)


Article DOI: 10.1016/j.bmc.2014.08.011
BindingDB Entry DOI: 10.7270/Q2DF6SRG
More data for this
Ligand-Target Pair
4-hydroxyphenylpyruvate dioxygenase


(Homo sapiens (Human))
BDBM50024727
PNG
(CHEMBL3342432)
Show SMILES Cc1nc2ccc(cc2c(=O)n1-c1ccccc1F)C(=O)c1cnn(C)c1O
Show InChI InChI=1S/C20H15FN4O3/c1-11-23-16-8-7-12(18(26)14-10-22-24(2)19(14)27)9-13(16)20(28)25(11)17-6-4-3-5-15(17)21/h3-10,27H,1-2H3
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15n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrop...


Bioorg Med Chem 22: 5194-211 (2014)


Article DOI: 10.1016/j.bmc.2014.08.011
BindingDB Entry DOI: 10.7270/Q2DF6SRG
More data for this
Ligand-Target Pair
Acetolactate synthase


(Arabidopsis thaliana)
BDBM50487055
PNG
(CHEMBL2253235)
Show SMILES COc1cc(OC)nc(Oc2cccc3c(C)nn(CC(=O)OC(C)(C)C)c(=O)c23)n1
Show InChI InChI=1S/C21H24N4O6/c1-12-13-8-7-9-14(30-20-22-15(28-5)10-16(23-20)29-6)18(13)19(27)25(24-12)11-17(26)31-21(2,3)4/h7-10H,11H2,1-6H3
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16n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of wild type Arabidopsis thaliana acetohydroxyacid synthase


J Agric Food Chem 54: 9135-9 (2006)

More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50056107
PNG
(CHEMBL3326704)
Show SMILES O=C(NCCCCCCNc1c2CCCCc2nc2ccccc12)c1cc2ccccc2oc1=O
Show InChI InChI=1S/C29H31N3O3/c33-28(23-19-20-11-3-8-16-26(20)35-29(23)34)31-18-10-2-1-9-17-30-27-21-12-4-6-14-24(21)32-25-15-7-5-13-22(25)27/h3-4,6,8,11-12,14,16,19H,1-2,5,7,9-10,13,15,17-18H2,(H,30,32)(H,31,33)
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16n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human BChE assessed as acetylthiocholine hydrolysis


Bioorg Med Chem 22: 4784-91 (2014)


Article DOI: 10.1016/j.bmc.2014.06.057
BindingDB Entry DOI: 10.7270/Q27M09KB
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50056107
PNG
(CHEMBL3326704)
Show SMILES O=C(NCCCCCCNc1c2CCCCc2nc2ccccc12)c1cc2ccccc2oc1=O
Show InChI InChI=1S/C29H31N3O3/c33-28(23-19-20-11-3-8-16-26(20)35-29(23)34)31-18-10-2-1-9-17-30-27-21-12-4-6-14-24(21)32-25-15-7-5-13-22(25)27/h3-4,6,8,11-12,14,16,19H,1-2,5,7,9-10,13,15,17-18H2,(H,30,32)(H,31,33)
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17n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human AChE assessed as acetylthiocholine hydrolysis


Bioorg Med Chem 22: 4784-91 (2014)


Article DOI: 10.1016/j.bmc.2014.06.057
BindingDB Entry DOI: 10.7270/Q27M09KB
More data for this
Ligand-Target Pair
Acetolactate synthase


(Arabidopsis thaliana)
BDBM50487051
PNG
(CHEMBL2253238)
Show SMILES CCn1nc(C)c2cccc(Oc3nc(OC)cc(OC)n3)c2c1=O
Show InChI InChI=1S/C17H18N4O4/c1-5-21-16(22)15-11(10(2)20-21)7-6-8-12(15)25-17-18-13(23-3)9-14(19-17)24-4/h6-9H,5H2,1-4H3
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17n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of wild type Arabidopsis thaliana acetohydroxyacid synthase


J Agric Food Chem 54: 9135-9 (2006)

More data for this
Ligand-Target Pair
Acetolactate synthase


(Arabidopsis thaliana)
BDBM50487041
PNG
(CHEMBL2253233)
Show SMILES CCCn1nc(C)c2cccc(Oc3nc(OC)cc(OC)n3)c2c1=O
Show InChI InChI=1S/C18H20N4O4/c1-5-9-22-17(23)16-12(11(2)21-22)7-6-8-13(16)26-18-19-14(24-3)10-15(20-18)25-4/h6-8,10H,5,9H2,1-4H3
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17n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of wild type Arabidopsis thaliana acetohydroxyacid synthase


J Agric Food Chem 54: 9135-9 (2006)

More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50056109
PNG
(CHEMBL3326709)
Show SMILES FC(F)(F)Oc1ccc2oc(=O)c(cc2c1)C(=O)NCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C30H30F3N3O4/c31-30(32,33)40-20-13-14-26-19(17-20)18-23(29(38)39-26)28(37)35-16-8-2-1-7-15-34-27-21-9-3-5-11-24(21)36-25-12-6-4-10-22(25)27/h3,5,9,11,13-14,17-18H,1-2,4,6-8,10,12,15-16H2,(H,34,36)(H,35,37)
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18n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human BChE assessed as acetylthiocholine hydrolysis


Bioorg Med Chem 22: 4784-91 (2014)


Article DOI: 10.1016/j.bmc.2014.06.057
BindingDB Entry DOI: 10.7270/Q27M09KB
More data for this
Ligand-Target Pair
4-hydroxyphenylpyruvate dioxygenase


(Homo sapiens (Human))
BDBM50024758
PNG
(CHEMBL3342610)
Show SMILES Cc1nc2ccc(cc2c(=O)n1-c1ccc(Br)cc1)C(=O)c1cnn(C)c1O
Show InChI InChI=1S/C20H15BrN4O3/c1-11-23-17-8-3-12(18(26)16-10-22-24(2)19(16)27)9-15(17)20(28)25(11)14-6-4-13(21)5-7-14/h3-10,27H,1-2H3
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18n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrop...


Bioorg Med Chem 22: 5194-211 (2014)


Article DOI: 10.1016/j.bmc.2014.08.011
BindingDB Entry DOI: 10.7270/Q2DF6SRG
More data for this
Ligand-Target Pair
4-hydroxyphenylpyruvate dioxygenase


(Homo sapiens (Human))
BDBM50024728
PNG
(CHEMBL3342431)
Show SMILES Cc1nc2ccc(cc2c(=O)n1-c1ccccc1)C(=O)c1cnn(C)c1O
Show InChI InChI=1S/C20H16N4O3/c1-12-22-17-9-8-13(18(25)16-11-21-23(2)19(16)26)10-15(17)20(27)24(12)14-6-4-3-5-7-14/h3-11,26H,1-2H3
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19n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrop...


Bioorg Med Chem 22: 5194-211 (2014)


Article DOI: 10.1016/j.bmc.2014.08.011
BindingDB Entry DOI: 10.7270/Q2DF6SRG
More data for this
Ligand-Target Pair
Cytochrome b


(Sus scrofa)
BDBM50487142
PNG
(CHEMBL2251798)
Show SMILES CO\C=C(\C(=O)OC)c1ccccc1COc1cc(nn1C)-c1cc(C)ccc1OC
Show InChI InChI=1S/C24H26N2O5/c1-16-10-11-22(29-4)19(12-16)21-13-23(26(2)25-21)31-14-17-8-6-7-9-18(17)20(15-28-3)24(27)30-5/h6-13,15H,14H2,1-5H3/b20-15+
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20n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of Sus scrofa (pig) heart cytochrome bc1 complex using DBH2 as substrate by spectrophotometric analysis


J Am Chem Soc 132: 185-94 (2010)

More data for this
Ligand-Target Pair
4-hydroxyphenylpyruvate dioxygenase


(Homo sapiens (Human))
BDBM50024722
PNG
(CHEMBL3342602)
Show SMILES Cc1nc2ccc(cc2c(=O)n1-c1cccc(F)c1)C(=O)c1cnn(C)c1O
Show InChI InChI=1S/C20H15FN4O3/c1-11-23-17-7-6-12(18(26)16-10-22-24(2)19(16)27)8-15(17)20(28)25(11)14-5-3-4-13(21)9-14/h3-10,27H,1-2H3
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20n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrop...


Bioorg Med Chem 22: 5194-211 (2014)


Article DOI: 10.1016/j.bmc.2014.08.011
BindingDB Entry DOI: 10.7270/Q2DF6SRG
More data for this
Ligand-Target Pair
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