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49 molecules are shown

Wt: 175.1
BDBM10247
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Wt: 402.4
BDBM29571
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Wt: 450.5
BDBM29578
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Wt: 480.5
BDBM29579
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Wt: 519.4
BDBM29580
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Wt: 296.2
BDBM29569
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Wt: 337.3
BDBM30895
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Wt: 274.3
BDBM33057
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Wt: 368.2
BDBM32018
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Wt: 392.4
BDBM36363
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Wt: 151.1
BDBM46658
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Wt: 341.3
BDBM53108
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Wt: 323.2
BDBM63310
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Wt: 421.5
BDBM66459
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Wt: 349.1
BDBM65559
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<<  First   |  Previous   |  Displayed 16 to 30 (of 49 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 78 hits for monomerid = 10247,29571,29578,29579,29580,29569,30895,33057,32018,36363,46658,53108,63310,66459,65559   
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
Caspase-3


(Homo sapiens (human))
BDBM10247
PNG
(1,2,3,4-tetrahydroisoquinoline-1,3,4-trione | Isoq...)
Show SMILES O=C1NC(=O)c2ccccc2C1=O
Show InChI InChI=1S/C9H5NO3/c11-7-5-3-1-2-4-6(5)8(12)10-9(7)13/h1-4H,(H,10,12,13)
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Article
PubMed
n/an/a 149n/an/an/an/a7.535



Shanghai Institutes for Biological Sciences



Assay Description
The rate of chromogenic substrate hydrolysis was monitored by the change of absorbance at 405 nm for 3 min. Compounds were tested in duplicate. The I...


J Med Chem 49: 1613-23 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Caspase-2


(Homo sapiens (human))
BDBM10247
PNG
(1,2,3,4-tetrahydroisoquinoline-1,3,4-trione | Isoq...)
Show SMILES O=C1NC(=O)c2ccccc2C1=O
Show InChI InChI=1S/C9H5NO3/c11-7-5-3-1-2-4-6(5)8(12)10-9(7)13/h1-4H,(H,10,12,13)
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PubMed
n/an/a 1.53E+3n/an/an/an/an/an/a



Shanghai Institutes for Biological Sciences



Assay Description
The rate of chromogenic substrate hydrolysis was monitored by the change of absorbance at 405 nm for 3 min. Compounds were tested in duplicate. The I...


J Med Chem 49: 1613-23 (2006)

More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM10247
PNG
(1,2,3,4-tetrahydroisoquinoline-1,3,4-trione | Isoq...)
Show SMILES O=C1NC(=O)c2ccccc2C1=O
Show InChI InChI=1S/C9H5NO3/c11-7-5-3-1-2-4-6(5)8(12)10-9(7)13/h1-4H,(H,10,12,13)
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n/an/a 474n/an/an/an/an/an/a



Shanghai Institutes for Biological Sciences



Assay Description
The rate of chromogenic substrate hydrolysis was monitored by the change of absorbance at 405 nm for 3 min. Compounds were tested in duplicate. The I...


J Med Chem 49: 1613-23 (2006)

More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM10247
PNG
(1,2,3,4-tetrahydroisoquinoline-1,3,4-trione | Isoq...)
Show SMILES O=C1NC(=O)c2ccccc2C1=O
Show InChI InChI=1S/C9H5NO3/c11-7-5-3-1-2-4-6(5)8(12)10-9(7)13/h1-4H,(H,10,12,13)
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n/an/a 386n/an/an/an/an/an/a



Shanghai Institutes for Biological Sciences



Assay Description
The rate of chromogenic substrate hydrolysis was monitored by the change of absorbance at 405 nm for 3 min. Compounds were tested in duplicate. The I...


J Med Chem 49: 1613-23 (2006)

More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM10247
PNG
(1,2,3,4-tetrahydroisoquinoline-1,3,4-trione | Isoq...)
Show SMILES O=C1NC(=O)c2ccccc2C1=O
Show InChI InChI=1S/C9H5NO3/c11-7-5-3-1-2-4-6(5)8(12)10-9(7)13/h1-4H,(H,10,12,13)
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PubMed
n/an/a 1.91E+3n/an/an/an/an/an/a



Shanghai Institutes for Biological Sciences



Assay Description
The rate of chromogenic substrate hydrolysis was monitored by the change of absorbance at 405 nm for 3 min. Compounds were tested in duplicate. The I...


J Med Chem 49: 1613-23 (2006)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (human))
BDBM30895
PNG
(2-(2-cyanoethylsulfanyl)-6-(5-methylfuran-2-yl)-4-...)
Show SMILES Cc1ccc(o1)-c1cc(c(C#N)c(SCCC#N)n1)C(F)(F)F
Show InChI InChI=1S/C15H10F3N3OS/c1-9-3-4-13(22-9)12-7-11(15(16,17)18)10(8-20)14(21-12)23-6-2-5-19/h3-4,7H,2,6H2,1H3
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PCBioAssay
n/an/an/an/a 9.90E+4n/an/a7.423



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
A cell line containing the human 5-HT1a receptor, the promiscuous G-alpha-15 protein (Ga15) as well as the beta-lactamase (BLA) reporter-gene under c...


Citation and Details
More data for this
Ligand-Target Pair
Heat shock protein HSP90


(Homo sapiens (human))
BDBM32018
PNG
(1,8-DIACETOXY-3-CARBOXYANTHRAQUINONE | 4,5-diaceto...)
Show SMILES CC(=O)Oc1cccc2C(=O)c3cc(cc(OC(C)=O)c3C(=O)c12)C(O)=O
Show InChI InChI=1S/C19H12O8/c1-8(20)26-13-5-3-4-11-15(13)18(23)16-12(17(11)22)6-10(19(24)25)7-14(16)27-9(2)21/h3-7H,1-2H3,(H,24,25)
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n/an/a 9.23E+3n/an/an/an/a7.423



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
A fluorescence polarization based HTS assay has been developed and optimized for the identification of Hsp90 inhibitors by using tumor cell lysate Hs...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (human))
BDBM29569
PNG
(isatin sulfonamide, 6)
Show SMILES O=C1Nc2ccc(cc2C1=O)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C12H12N2O5S/c15-11-9-7-8(1-2-10(9)13-12(11)16)20(17,18)14-3-5-19-6-4-14/h1-2,7H,3-6H2,(H,13,15,16)
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PubMed
n/an/a>2.50E+4n/an/an/an/a7.437



Washington University



Assay Description
The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec...


J Med Chem 52: 2188-91 (2009)

More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (human))
BDBM29571
PNG
(isatin sulfonamide, 10a)
Show SMILES O=C1N(Cc2ccccc2)c2ccc(cc2C1=O)S(=O)(=O)N1CCSCC1
Show InChI InChI=1S/C19H18N2O4S2/c22-18-16-12-15(27(24,25)20-8-10-26-11-9-20)6-7-17(16)21(19(18)23)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
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PubMed
n/an/a>1.00E+4n/an/an/an/a7.437



Washington University



Assay Description
The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec...


J Med Chem 52: 2188-91 (2009)

More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (human))
BDBM29578
PNG
(isatin Michael acceptor (IMA) analogue, 13a)
Show SMILES O=C1N(Cc2ccccc2)c2ccc(cc2C1=C(C#N)C#N)S(=O)(=O)N1CCSCC1
Show InChI InChI=1S/C22H18N4O3S2/c23-13-17(14-24)21-19-12-18(31(28,29)25-8-10-30-11-9-25)6-7-20(19)26(22(21)27)15-16-4-2-1-3-5-16/h1-7,12H,8-11,15H2
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PubMed
n/an/a 4.58E+3n/an/an/an/a7.437



Washington University



Assay Description
The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec...


J Med Chem 52: 2188-91 (2009)

More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (human))
BDBM29579
PNG
(isatin Michael acceptor (IMA) analogue, 13b)
Show SMILES COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(ccc23)S(=O)(=O)N2CCSCC2)cc1
Show InChI InChI=1S/C23H20N4O4S2/c1-31-18-4-2-16(3-5-18)15-27-21-7-6-19(33(29,30)26-8-10-32-11-9-26)12-20(21)22(23(27)28)17(13-24)14-25/h2-7,12H,8-11,15H2,1H3
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PubMed
n/an/a 4.30E+3n/an/an/an/a7.437



Washington University



Assay Description
The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec...


J Med Chem 52: 2188-91 (2009)

More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (human))
BDBM29580
PNG
(isatin Michael acceptor (IMA) analogue, 13c)
Show SMILES Clc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(ccc23)S(=O)(=O)N2CCSCC2)cc1Cl
Show InChI InChI=1S/C22H16Cl2N4O3S2/c23-18-3-1-14(9-19(18)24)13-28-20-4-2-16(33(30,31)27-5-7-32-8-6-27)10-17(20)21(22(28)29)15(11-25)12-26/h1-4,9-10H,5-8,13H2
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PubMed
n/an/a 5.35E+3n/an/an/an/a7.437



Washington University



Assay Description
The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec...


J Med Chem 52: 2188-91 (2009)

More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM29569
PNG
(isatin sulfonamide, 6)
Show SMILES O=C1Nc2ccc(cc2C1=O)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C12H12N2O5S/c15-11-9-7-8(1-2-10(9)13-12(11)16)20(17,18)14-3-5-19-6-4-14/h1-2,7H,3-6H2,(H,13,15,16)
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n/an/a>5.00E+4n/an/an/an/a7.437



Washington University



Assay Description
The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec...


J Med Chem 52: 2188-91 (2009)

More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM29571
PNG
(isatin sulfonamide, 10a)
Show SMILES O=C1N(Cc2ccccc2)c2ccc(cc2C1=O)S(=O)(=O)N1CCSCC1
Show InChI InChI=1S/C19H18N2O4S2/c22-18-16-12-15(27(24,25)20-8-10-26-11-9-20)6-7-17(16)21(19(18)23)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
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PubMed
n/an/a>5.00E+4n/an/an/an/a7.437



Washington University



Assay Description
The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec...


J Med Chem 52: 2188-91 (2009)

More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM29578
PNG
(isatin Michael acceptor (IMA) analogue, 13a)
Show SMILES O=C1N(Cc2ccccc2)c2ccc(cc2C1=C(C#N)C#N)S(=O)(=O)N1CCSCC1
Show InChI InChI=1S/C22H18N4O3S2/c23-13-17(14-24)21-19-12-18(31(28,29)25-8-10-30-11-9-25)6-7-20(19)26(22(21)27)15-16-4-2-1-3-5-16/h1-7,12H,8-11,15H2
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PubMed
n/an/a>5.00E+4n/an/an/an/a7.437



Washington University



Assay Description
The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec...


J Med Chem 52: 2188-91 (2009)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM29569
PNG
(isatin sulfonamide, 6)
Show SMILES O=C1Nc2ccc(cc2C1=O)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C12H12N2O5S/c15-11-9-7-8(1-2-10(9)13-12(11)16)20(17,18)14-3-5-19-6-4-14/h1-2,7H,3-6H2,(H,13,15,16)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Washington University



Assay Description
The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec...


J Med Chem 52: 2188-91 (2009)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM29571
PNG
(isatin sulfonamide, 10a)
Show SMILES O=C1N(Cc2ccccc2)c2ccc(cc2C1=O)S(=O)(=O)N1CCSCC1
Show InChI InChI=1S/C19H18N2O4S2/c22-18-16-12-15(27(24,25)20-8-10-26-11-9-20)6-7-17(16)21(19(18)23)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
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PubMed
n/an/a 1.03E+3n/an/an/an/an/an/a



Washington University



Assay Description
The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec...


J Med Chem 52: 2188-91 (2009)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM29578
PNG
(isatin Michael acceptor (IMA) analogue, 13a)
Show SMILES O=C1N(Cc2ccccc2)c2ccc(cc2C1=C(C#N)C#N)S(=O)(=O)N1CCSCC1
Show InChI InChI=1S/C22H18N4O3S2/c23-13-17(14-24)21-19-12-18(31(28,29)25-8-10-30-11-9-25)6-7-20(19)26(22(21)27)15-16-4-2-1-3-5-16/h1-7,12H,8-11,15H2
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n/an/a 1.45E+3n/an/an/an/an/an/a



Washington University



Assay Description
The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec...


J Med Chem 52: 2188-91 (2009)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM29579
PNG
(isatin Michael acceptor (IMA) analogue, 13b)
Show SMILES COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(ccc23)S(=O)(=O)N2CCSCC2)cc1
Show InChI InChI=1S/C23H20N4O4S2/c1-31-18-4-2-16(3-5-18)15-27-21-7-6-19(33(29,30)26-8-10-32-11-9-26)12-20(21)22(23(27)28)17(13-24)14-25/h2-7,12H,8-11,15H2,1H3
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n/an/a 1.67E+3n/an/an/an/an/an/a



Washington University



Assay Description
The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec...


J Med Chem 52: 2188-91 (2009)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM29580
PNG
(isatin Michael acceptor (IMA) analogue, 13c)
Show SMILES Clc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(ccc23)S(=O)(=O)N2CCSCC2)cc1Cl
Show InChI InChI=1S/C22H16Cl2N4O3S2/c23-18-3-1-14(9-19(18)24)13-28-20-4-2-16(33(30,31)27-5-7-32-8-6-27)10-17(20)21(22(28)29)15(11-25)12-26/h1-4,9-10H,5-8,13H2
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n/an/a 1.99E+3n/an/an/an/an/an/a



Washington University



Assay Description
The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec...


J Med Chem 52: 2188-91 (2009)

More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM29579
PNG
(isatin Michael acceptor (IMA) analogue, 13b)
Show SMILES COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(ccc23)S(=O)(=O)N2CCSCC2)cc1
Show InChI InChI=1S/C23H20N4O4S2/c1-31-18-4-2-16(3-5-18)15-27-21-7-6-19(33(29,30)26-8-10-32-11-9-26)12-20(21)22(23(27)28)17(13-24)14-25/h2-7,12H,8-11,15H2,1H3
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n/an/a>5.00E+4n/an/an/an/an/an/a



Washington University



Assay Description
The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec...


J Med Chem 52: 2188-91 (2009)

More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM29580
PNG
(isatin Michael acceptor (IMA) analogue, 13c)
Show SMILES Clc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(ccc23)S(=O)(=O)N2CCSCC2)cc1Cl
Show InChI InChI=1S/C22H16Cl2N4O3S2/c23-18-3-1-14(9-19(18)24)13-28-20-4-2-16(33(30,31)27-5-7-32-8-6-27)10-17(20)21(22(28)29)15(11-25)12-26/h1-4,9-10H,5-8,13H2
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n/an/a>5.00E+4n/an/an/an/an/an/a



Washington University



Assay Description
The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec...


J Med Chem 52: 2188-91 (2009)

More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM29569
PNG
(isatin sulfonamide, 6)
Show SMILES O=C1Nc2ccc(cc2C1=O)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C12H12N2O5S/c15-11-9-7-8(1-2-10(9)13-12(11)16)20(17,18)14-3-5-19-6-4-14/h1-2,7H,3-6H2,(H,13,15,16)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Washington University



Assay Description
The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec...


J Med Chem 52: 2188-91 (2009)

More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM29571
PNG
(isatin sulfonamide, 10a)
Show SMILES O=C1N(Cc2ccccc2)c2ccc(cc2C1=O)S(=O)(=O)N1CCSCC1
Show InChI InChI=1S/C19H18N2O4S2/c22-18-16-12-15(27(24,25)20-8-10-26-11-9-20)6-7-17(16)21(19(18)23)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
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n/an/a 1.28E+4n/an/an/an/an/an/a



Washington University



Assay Description
The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec...


J Med Chem 52: 2188-91 (2009)

More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM29578
PNG
(isatin Michael acceptor (IMA) analogue, 13a)
Show SMILES O=C1N(Cc2ccccc2)c2ccc(cc2C1=C(C#N)C#N)S(=O)(=O)N1CCSCC1
Show InChI InChI=1S/C22H18N4O3S2/c23-13-17(14-24)21-19-12-18(31(28,29)25-8-10-30-11-9-25)6-7-20(19)26(22(21)27)15-16-4-2-1-3-5-16/h1-7,12H,8-11,15H2
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n/an/a 151n/an/an/an/an/an/a



Washington University



Assay Description
The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec...


J Med Chem 52: 2188-91 (2009)

More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM29579
PNG
(isatin Michael acceptor (IMA) analogue, 13b)
Show SMILES COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(ccc23)S(=O)(=O)N2CCSCC2)cc1
Show InChI InChI=1S/C23H20N4O4S2/c1-31-18-4-2-16(3-5-18)15-27-21-7-6-19(33(29,30)26-8-10-32-11-9-26)12-20(21)22(23(27)28)17(13-24)14-25/h2-7,12H,8-11,15H2,1H3
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n/an/a 188n/an/an/an/an/an/a



Washington University



Assay Description
The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec...


J Med Chem 52: 2188-91 (2009)

More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (human))
BDBM29580
PNG
(isatin Michael acceptor (IMA) analogue, 13c)
Show SMILES Clc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(ccc23)S(=O)(=O)N2CCSCC2)cc1Cl
Show InChI InChI=1S/C22H16Cl2N4O3S2/c23-18-3-1-14(9-19(18)24)13-28-20-4-2-16(33(30,31)27-5-7-32-8-6-27)10-17(20)21(22(28)29)15(11-25)12-26/h1-4,9-10H,5-8,13H2
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n/an/a 230n/an/an/an/an/an/a



Washington University



Assay Description
The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec...


J Med Chem 52: 2188-91 (2009)

More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM29569
PNG
(isatin sulfonamide, 6)
Show SMILES O=C1Nc2ccc(cc2C1=O)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C12H12N2O5S/c15-11-9-7-8(1-2-10(9)13-12(11)16)20(17,18)14-3-5-19-6-4-14/h1-2,7H,3-6H2,(H,13,15,16)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Washington University



Assay Description
The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec...


J Med Chem 52: 2188-91 (2009)

More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM29571
PNG
(isatin sulfonamide, 10a)
Show SMILES O=C1N(Cc2ccccc2)c2ccc(cc2C1=O)S(=O)(=O)N1CCSCC1
Show InChI InChI=1S/C19H18N2O4S2/c22-18-16-12-15(27(24,25)20-8-10-26-11-9-20)6-7-17(16)21(19(18)23)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
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n/an/a 1.48E+3n/an/an/an/an/an/a



Washington University



Assay Description
The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec...


J Med Chem 52: 2188-91 (2009)

More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM29578
PNG
(isatin Michael acceptor (IMA) analogue, 13a)
Show SMILES O=C1N(Cc2ccccc2)c2ccc(cc2C1=C(C#N)C#N)S(=O)(=O)N1CCSCC1
Show InChI InChI=1S/C22H18N4O3S2/c23-13-17(14-24)21-19-12-18(31(28,29)25-8-10-30-11-9-25)6-7-20(19)26(22(21)27)15-16-4-2-1-3-5-16/h1-7,12H,8-11,15H2
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n/an/a 1.63E+3n/an/an/an/an/an/a



Washington University



Assay Description
The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec...


J Med Chem 52: 2188-91 (2009)

More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM29579
PNG
(isatin Michael acceptor (IMA) analogue, 13b)
Show SMILES COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(ccc23)S(=O)(=O)N2CCSCC2)cc1
Show InChI InChI=1S/C23H20N4O4S2/c1-31-18-4-2-16(3-5-18)15-27-21-7-6-19(33(29,30)26-8-10-32-11-9-26)12-20(21)22(23(27)28)17(13-24)14-25/h2-7,12H,8-11,15H2,1H3
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n/an/a 1.89E+3n/an/an/an/an/an/a



Washington University



Assay Description
The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec...


J Med Chem 52: 2188-91 (2009)

More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM29580
PNG
(isatin Michael acceptor (IMA) analogue, 13c)
Show SMILES Clc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(ccc23)S(=O)(=O)N2CCSCC2)cc1Cl
Show InChI InChI=1S/C22H16Cl2N4O3S2/c23-18-3-1-14(9-19(18)24)13-28-20-4-2-16(33(30,31)27-5-7-32-8-6-27)10-17(20)21(22(28)29)15(11-25)12-26/h1-4,9-10H,5-8,13H2
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n/an/a 5.10E+3n/an/an/an/an/an/a



Washington University



Assay Description
The caspase enzymatic activity was determined by measuring the accumulation of a fluorogenic product. All assays were prepared in 96-well format. Rec...


J Med Chem 52: 2188-91 (2009)

More data for this
Ligand-Target Pair
Bcl-2-related protein A1


(Homo sapiens (human))
BDBM33057
PNG
(6-methyl-2-(1-naphthalenyl)-5-benzotriazolamine | ...)
Show SMILES Cc1cc2nn(nc2cc1N)-c1cccc2ccccc12
Show InChI InChI=1S/C17H14N4/c1-11-9-15-16(10-14(11)18)20-21(19-15)17-8-4-6-12-5-2-3-7-13(12)17/h2-10H,18H2,1H3
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n/an/an/an/a 1.34E+3n/an/a7.44



NMMLSC

Curated by PubChem BioAssay


Assay Description
The multiplex is constructed by using beads for each protein target that have been labeled with varying intensities of red color, so that each assay ...


Citation and Details
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM36363
PNG
(CID6851947 | PAC-1)
Show SMILES Oc1c(CC=C)cccc1\C=N\NC(=O)CN1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C23H28N4O2/c1-2-7-20-10-6-11-21(23(20)29)16-24-25-22(28)18-27-14-12-26(13-15-27)17-19-8-4-3-5-9-19/h2-6,8-11,16,29H,1,7,12-15,17-18H2,(H,25,28)/b24-16+
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n/an/an/an/a 220n/an/a7.437



University of Illinois



Assay Description
Procaspase-3 activation assay; activation of procaspase-3 to caspase-3.


Nat Chem Biol 2: 543-50 (2006)

More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM36363
PNG
(CID6851947 | PAC-1)
Show SMILES Oc1c(CC=C)cccc1\C=N\NC(=O)CN1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C23H28N4O2/c1-2-7-20-10-6-11-21(23(20)29)16-24-25-22(28)18-27-14-12-26(13-15-27)17-19-8-4-3-5-9-19/h2-6,8-11,16,29H,1,7,12-15,17-18H2,(H,25,28)/b24-16+
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n/an/an/an/a 4.50E+3n/an/a7.437



University of Illinois



Assay Description
Procaspase-7 activation assay; activation of procaspase-7 to caspase-7.


Nat Chem Biol 2: 543-50 (2006)

More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM33057
PNG
(6-methyl-2-(1-naphthalenyl)-5-benzotriazolamine | ...)
Show SMILES Cc1cc2nn(nc2cc1N)-c1cccc2ccccc12
Show InChI InChI=1S/C17H14N4/c1-11-9-15-16(10-14(11)18)20-21(19-15)17-8-4-6-12-5-2-3-7-13(12)17/h2-10H,18H2,1H3
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n/an/an/an/a 1.75E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...


Citation and Details
More data for this
Ligand-Target Pair
phosphomannomutase 2


(Homo sapiens)
BDBM46658
PNG
(1,2-benzothiazol-3-one | MLS-0254244.0001 | US9011...)
Show SMILES O=c1[nH]sc2ccccc12
Show InChI InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


Citation and Details
More data for this
Ligand-Target Pair
MPI protein


(Homo sapiens)
BDBM46658
PNG
(1,2-benzothiazol-3-one | MLS-0254244.0001 | US9011...)
Show SMILES O=c1[nH]sc2ccccc12
Show InChI InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


Citation and Details
More data for this
Ligand-Target Pair
POsterior Segregation family member (pos-1)


(Caenorhabditis elegans)
BDBM53108
PNG
(2-[(6,7-dihydroxy-2-keto-chromen-4-yl)methylamino]...)
Show SMILES COC(=O)c1ccccc1NCc1cc(=O)oc2cc(O)c(O)cc12
Show InChI InChI=1S/C18H15NO6/c1-24-18(23)11-4-2-3-5-13(11)19-9-10-6-17(22)25-16-8-15(21)14(20)7-12(10)16/h2-8,19-21H,9H2,1H3
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n/an/an/an/a 1.90E+4n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Broad Institute: MLPCN maternal gene expression Project ID: 2024 Keywords: Zinc finger, C. elegans, maternal gene expression, RNA-protein interac...


Citation and Details
More data for this
Ligand-Target Pair
RecName: Full=Zinc finger protein mex-5


(Caenorhabditis elegans)
BDBM53108
PNG
(2-[(6,7-dihydroxy-2-keto-chromen-4-yl)methylamino]...)
Show SMILES COC(=O)c1ccccc1NCc1cc(=O)oc2cc(O)c(O)cc12
Show InChI InChI=1S/C18H15NO6/c1-24-18(23)11-4-2-3-5-13(11)19-9-10-6-17(22)25-16-8-15(21)14(20)7-12(10)16/h2-8,19-21H,9H2,1H3
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n/an/an/an/a 1.84E+4n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Broad Institute: MLPCN maternal gene expression Project ID: 2024 Keywords: Zinc finger, C. elegans, maternal gene expression, RNA-protein interac...


Citation and Details
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM33057
PNG
(6-methyl-2-(1-naphthalenyl)-5-benzotriazolamine | ...)
Show SMILES Cc1cc2nn(nc2cc1N)-c1cccc2ccccc12
Show InChI InChI=1S/C17H14N4/c1-11-9-15-16(10-14(11)18)20-21(19-15)17-8-4-6-12-5-2-3-7-13(12)17/h2-10H,18H2,1H3
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n/an/an/an/a 1.90E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...


Citation and Details
More data for this
Ligand-Target Pair
Bcl-2-related protein A1


(Homo sapiens (human))
BDBM33057
PNG
(6-methyl-2-(1-naphthalenyl)-5-benzotriazolamine | ...)
Show SMILES Cc1cc2nn(nc2cc1N)-c1cccc2ccccc12
Show InChI InChI=1S/C17H14N4/c1-11-9-15-16(10-14(11)18)20-21(19-15)17-8-4-6-12-5-2-3-7-13(12)17/h2-10H,18H2,1H3
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n/an/an/an/a 1.51E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...


Citation and Details
More data for this
Ligand-Target Pair
BCL-W


(Homo sapiens (Human))
BDBM33057
PNG
(6-methyl-2-(1-naphthalenyl)-5-benzotriazolamine | ...)
Show SMILES Cc1cc2nn(nc2cc1N)-c1cccc2ccccc12
Show InChI InChI=1S/C17H14N4/c1-11-9-15-16(10-14(11)18)20-21(19-15)17-8-4-6-12-5-2-3-7-13(12)17/h2-10H,18H2,1H3
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n/an/an/an/a 2.64E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...


Citation and Details
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM33057
PNG
(6-methyl-2-(1-naphthalenyl)-5-benzotriazolamine | ...)
Show SMILES Cc1cc2nn(nc2cc1N)-c1cccc2ccccc12
Show InChI InChI=1S/C17H14N4/c1-11-9-15-16(10-14(11)18)20-21(19-15)17-8-4-6-12-5-2-3-7-13(12)17/h2-10H,18H2,1H3
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n/an/an/an/a 2.25E+3n/an/an/an/a



NMMLSC

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Assay Description
University of New Mexico Assay Overview: Assay Support: NIH 1X01 MH079850-01 HTS to identify small molecule regulators of Bcl-2 family protein int...


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Ligand-Target Pair
neuronal munc18-1 binding protein


(Rattus norvegicus)
BDBM33057
PNG
(6-methyl-2-(1-naphthalenyl)-5-benzotriazolamine | ...)
Show SMILES Cc1cc2nn(nc2cc1N)-c1cccc2ccccc12
Show InChI InChI=1S/C17H14N4/c1-11-9-15-16(10-14(11)18)20-21(19-15)17-8-4-6-12-5-2-3-7-13(12)17/h2-10H,18H2,1H3
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n/an/a 4.67E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

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Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


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Ligand-Target Pair
Voltage-gated calcium channel subunit alpha Cav2.2


(Homo sapiens (Human))
BDBM33057
PNG
(6-methyl-2-(1-naphthalenyl)-5-benzotriazolamine | ...)
Show SMILES Cc1cc2nn(nc2cc1N)-c1cccc2ccccc12
Show InChI InChI=1S/C17H14N4/c1-11-9-15-16(10-14(11)18)20-21(19-15)17-8-4-6-12-5-2-3-7-13(12)17/h2-10H,18H2,1H3
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n/an/a 8.23E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

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Assay Description
Data Source: Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute Network...


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Ligand-Target Pair
Voltage-gated calcium channel subunit alpha Cav2.2


(Homo sapiens (Human))
BDBM46658
PNG
(1,2-benzothiazol-3-one | MLS-0254244.0001 | US9011...)
Show SMILES O=c1[nH]sc2ccccc12
Show InChI InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)
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n/an/a 1.22E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute Network...


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Ligand-Target Pair
Hsf1 protein


(Mus musculus)
BDBM63310
PNG
(MLS000418008 | N-(2,3-dihydro-1,4-benzodioxin-6-yl...)
Show SMILES O=C(Nc1ccc2OCCOc2c1)c1coc2ccccc2c1=O
Show InChI InChI=1S/C18H13NO5/c20-17-12-3-1-2-4-14(12)24-10-13(17)18(21)19-11-5-6-15-16(9-11)23-8-7-22-15/h1-6,9-10H,7-8H2,(H,19,21)
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n/an/an/an/a>1.95E+5n/an/an/an/a



Broad Institute

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Keywords: Heat Shock Factor-1 (HSF-1), Stress Response, MG132, NIH3T3, Luminescence Assay Overview: Modified NIH3T3, transformed to express firefly...


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Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (human))
BDBM53108
PNG
(2-[(6,7-dihydroxy-2-keto-chromen-4-yl)methylamino]...)
Show SMILES COC(=O)c1ccccc1NCc1cc(=O)oc2cc(O)c(O)cc12
Show InChI InChI=1S/C18H15NO6/c1-24-18(23)11-4-2-3-5-13(11)19-9-10-6-17(22)25-16-8-15(21)14(20)7-12(10)16/h2-8,19-21H,9H2,1H3
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n/an/a>4.03E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...


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Ligand-Target Pair
Bcl-xL/BAK


(Homo sapiens)
BDBM53108
PNG
(2-[(6,7-dihydroxy-2-keto-chromen-4-yl)methylamino]...)
Show SMILES COC(=O)c1ccccc1NCc1cc(=O)oc2cc(O)c(O)cc12
Show InChI InChI=1S/C18H15NO6/c1-24-18(23)11-4-2-3-5-13(11)19-9-10-6-17(22)25-16-8-15(21)14(20)7-12(10)16/h2-8,19-21H,9H2,1H3
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n/an/a 1.09E+5n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...


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Ligand-Target Pair
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