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Compile Data Set for Download or QSAR

Found 84 hits with Last Name = 'de oliveira' and Initial = 'ca'   
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
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50019696
PNG
(CHEMBL3286557)
Show SMILES CNc1nc(nc2CCNCCc12)C(F)(F)c1ccccc1
Show InChI InChI=1S/C16H18F2N4/c1-19-14-12-7-9-20-10-8-13(12)21-15(22-14)16(17,18)11-5-3-2-4-6-11/h2-6,20H,7-10H2,1H3,(H,19,21,22)
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8n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50019685
PNG
(CHEMBL3286556)
Show SMILES CNc1nc(Cc2ccccc2)nc2[C@@H](C)CNCCc12 |r|
Show InChI InChI=1S/C17H22N4/c1-12-11-19-9-8-14-16(12)20-15(21-17(14)18-2)10-13-6-4-3-5-7-13/h3-7,12,19H,8-11H2,1-2H3,(H,18,20,21)/t12-/m0/s1
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15n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50019682
PNG
(CHEMBL3286564)
Show SMILES C(c1ccccc1)c1nc2CCNCCc2c(n1)N1CCOCC1
Show InChI InChI=1S/C19H24N4O/c1-2-4-15(5-3-1)14-18-21-17-7-9-20-8-6-16(17)19(22-18)23-10-12-24-13-11-23/h1-5,20H,6-14H2
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20n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50019664
PNG
(CHEMBL3286562)
Show SMILES CCNc1nc(Cc2ccccc2)nc2CCNCCc12
Show InChI InChI=1S/C17H22N4/c1-2-19-17-14-8-10-18-11-9-15(14)20-16(21-17)12-13-6-4-3-5-7-13/h3-7,18H,2,8-12H2,1H3,(H,19,20,21)
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29n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50019691
PNG
(CHEMBL3286565)
Show SMILES CNc1nc(nc2CCNCCc12)C(C)c1ccccc1
Show InChI InChI=1S/C17H22N4/c1-12(13-6-4-3-5-7-13)16-20-15-9-11-19-10-8-14(15)17(18-2)21-16/h3-7,12,19H,8-11H2,1-2H3,(H,18,20,21)
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30n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50019663
PNG
(CHEMBL3286561)
Show SMILES CNc1nc(Cc2ccccc2)nc2CCNCCc12
Show InChI InChI=1S/C16H20N4/c1-17-16-13-7-9-18-10-8-14(13)19-15(20-16)11-12-5-3-2-4-6-12/h2-6,18H,7-11H2,1H3,(H,17,19,20)
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31n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50019662
PNG
(CHEMBL3286560)
Show SMILES COc1nc(Cc2ccccc2)nc2CCNCCc12
Show InChI InChI=1S/C16H19N3O/c1-20-16-13-7-9-17-10-8-14(13)18-15(19-16)11-12-5-3-2-4-6-12/h2-6,17H,7-11H2,1H3
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36n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50019691
PNG
(CHEMBL3286565)
Show SMILES CNc1nc(nc2CCNCCc12)C(C)c1ccccc1
Show InChI InChI=1S/C17H22N4/c1-12(13-6-4-3-5-7-13)16-20-15-9-11-19-10-8-14(15)17(18-2)21-16/h3-7,12,19H,8-11H2,1-2H3,(H,18,20,21)
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38n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50019692
PNG
(CHEMBL3286566)
Show SMILES CNc1nc(nc2CCNCCc12)C(C)(C)c1ccccc1
Show InChI InChI=1S/C18H24N4/c1-18(2,13-7-5-4-6-8-13)17-21-15-10-12-20-11-9-14(15)16(19-3)22-17/h4-8,20H,9-12H2,1-3H3,(H,19,21,22)
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50n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50019695
PNG
(CHEMBL3286555)
Show SMILES CNc1nc(Cc2ccccc2)nc2[C@H](C)CNCCc12 |r|
Show InChI InChI=1S/C17H22N4/c1-12-11-19-9-8-14-16(12)20-15(21-17(14)18-2)10-13-6-4-3-5-7-13/h3-7,12,19H,8-11H2,1-2H3,(H,18,20,21)/t12-/m1/s1
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80n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50019694
PNG
(CHEMBL3286554)
Show SMILES CNc1nc(nc2CCNCCc12)C1(CC1)c1ccccc1
Show InChI InChI=1S/C18H22N4/c1-19-16-14-7-11-20-12-8-15(14)21-17(22-16)18(9-10-18)13-5-3-2-4-6-13/h2-6,20H,7-12H2,1H3,(H,19,21,22)
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102n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50342538
PNG
(2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azep...)
Show SMILES C(c1ccccc1)c1ncc2CCNCCc2n1
Show InChI InChI=1S/C15H17N3/c1-2-4-12(5-3-1)10-15-17-11-13-6-8-16-9-7-14(13)18-15/h1-5,11,16H,6-10H2
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160n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50019674
PNG
(CHEMBL3286563)
Show SMILES CN(C)c1nc(Cc2ccccc2)nc2CCNCCc12
Show InChI InChI=1S/C17H22N4/c1-21(2)17-14-8-10-18-11-9-15(14)19-16(20-17)12-13-6-4-3-5-7-13/h3-7,18H,8-12H2,1-2H3
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233n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50019661
PNG
(CHEMBL3286559)
Show SMILES Nc1nc(Cc2ccccc2)nc2CCNCCc12
Show InChI InChI=1S/C15H18N4/c16-15-12-6-8-17-9-7-13(12)18-14(19-15)10-11-4-2-1-3-5-11/h1-5,17H,6-10H2,(H2,16,18,19)
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958n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM82186
PNG
(AM-5)
Show SMILES Cc1cc(=O)c(O)c(o1)C(=O)NCc1ccc(cc1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C21H16N2O4/c1-13-10-18(24)19(25)20(27-13)21(26)23-12-15-4-8-17(9-5-15)16-6-2-14(11-22)3-7-16/h2-10,25H,12H2,1H3,(H,23,26)
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n/an/a 10n/an/an/an/an/an/a



University of California at San Diego



Assay Description
Inhibition assay using matrix metalloproteinases.


Chem Biol Drug Des 78: 191-8 (2011)


Article DOI: 10.1111/j.1747-0285.2011.01148.x
BindingDB Entry DOI: 10.7270/Q2KD1WDJ
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50264772
PNG
(3-Hydroxy-6-methyl-4-oxo-4H-pyran-2-carboxylic aci...)
Show SMILES Cc1cc(=O)c(O)c(o1)C(=O)NCc1ccc(cc1)-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C26H21NO4/c1-17-15-23(28)24(29)25(31-17)26(30)27-16-18-7-9-20(10-8-18)22-13-11-21(12-14-22)19-5-3-2-4-6-19/h2-15,29H,16H2,1H3,(H,27,30)
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n/an/a 19n/an/an/an/an/an/a



University of California at San Diego



Assay Description
Inhibition assay using matrix metalloproteinases.


Chem Biol Drug Des 78: 191-8 (2011)


Article DOI: 10.1111/j.1747-0285.2011.01148.x
BindingDB Entry DOI: 10.7270/Q2KD1WDJ
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50019685
PNG
(CHEMBL3286556)
Show SMILES CNc1nc(Cc2ccccc2)nc2[C@@H](C)CNCCc12 |r|
Show InChI InChI=1S/C17H22N4/c1-12-11-19-9-8-14-16(12)20-15(21-17(14)18-2)10-13-6-4-3-5-7-13/h3-7,12,19H,8-11H2,1-2H3,(H,18,20,21)/t12-/m0/s1
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n/an/a 67n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to 5HT2B receptor (unknown origin)


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50019696
PNG
(CHEMBL3286557)
Show SMILES CNc1nc(nc2CCNCCc12)C(F)(F)c1ccccc1
Show InChI InChI=1S/C16H18F2N4/c1-19-14-12-7-9-20-10-8-13(12)21-15(22-14)16(17,18)11-5-3-2-4-6-11/h2-6,20H,7-10H2,1H3,(H,19,21,22)
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n/an/a 110n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to 5HT2B receptor (unknown origin)


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50019696
PNG
(CHEMBL3286557)
Show SMILES CNc1nc(nc2CCNCCc12)C(F)(F)c1ccccc1
Show InChI InChI=1S/C16H18F2N4/c1-19-14-12-7-9-20-10-8-13(12)21-15(22-14)16(17,18)11-5-3-2-4-6-11/h2-6,20H,7-10H2,1H3,(H,19,21,22)
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n/an/a 119n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to 5HT2A receptor (unknown origin)


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50241504
PNG
(3-hydroxy-6-methyl-4-oxo-4H-pyran-2-carboxylic aci...)
Show SMILES Cc1cc(=O)c(O)c(o1)C(=O)NCc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C20H17NO4/c1-13-11-17(22)18(23)19(25-13)20(24)21-12-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-11,23H,12H2,1H3,(H,21,24)
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n/an/a 240n/an/an/an/an/an/a



University of California at San Diego



Assay Description
Inhibition assay using matrix metalloproteinases.


Chem Biol Drug Des 78: 191-8 (2011)


Article DOI: 10.1111/j.1747-0285.2011.01148.x
BindingDB Entry DOI: 10.7270/Q2KD1WDJ
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50019685
PNG
(CHEMBL3286556)
Show SMILES CNc1nc(Cc2ccccc2)nc2[C@@H](C)CNCCc12 |r|
Show InChI InChI=1S/C17H22N4/c1-12-11-19-9-8-14-16(12)20-15(21-17(14)18-2)10-13-6-4-3-5-7-13/h3-7,12,19H,8-11H2,1-2H3,(H,18,20,21)/t12-/m0/s1
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n/an/a 280n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to 5HT6 receptor (unknown origin)


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50019685
PNG
(CHEMBL3286556)
Show SMILES CNc1nc(Cc2ccccc2)nc2[C@@H](C)CNCCc12 |r|
Show InChI InChI=1S/C17H22N4/c1-12-11-19-9-8-14-16(12)20-15(21-17(14)18-2)10-13-6-4-3-5-7-13/h3-7,12,19H,8-11H2,1-2H3,(H,18,20,21)/t12-/m0/s1
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n/an/a 360n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to 5HT2A receptor (unknown origin)


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50019685
PNG
(CHEMBL3286556)
Show SMILES CNc1nc(Cc2ccccc2)nc2[C@@H](C)CNCCc12 |r|
Show InChI InChI=1S/C17H22N4/c1-12-11-19-9-8-14-16(12)20-15(21-17(14)18-2)10-13-6-4-3-5-7-13/h3-7,12,19H,8-11H2,1-2H3,(H,18,20,21)/t12-/m0/s1
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n/an/a 500n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to 5HT1A receptor (unknown origin)


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50019696
PNG
(CHEMBL3286557)
Show SMILES CNc1nc(nc2CCNCCc12)C(F)(F)c1ccccc1
Show InChI InChI=1S/C16H18F2N4/c1-19-14-12-7-9-20-10-8-13(12)21-15(22-14)16(17,18)11-5-3-2-4-6-11/h2-6,20H,7-10H2,1H3,(H,19,21,22)
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n/an/a 610n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to 5HT1B receptor (unknown origin)


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM82186
PNG
(AM-5)
Show SMILES Cc1cc(=O)c(O)c(o1)C(=O)NCc1ccc(cc1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C21H16N2O4/c1-13-10-18(24)19(25)20(27-13)21(26)23-12-15-4-8-17(9-5-15)16-6-2-14(11-22)3-7-16/h2-10,25H,12H2,1H3,(H,23,26)
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n/an/a 610n/an/an/an/an/an/a



University of California at San Diego



Assay Description
Inhibition assay using matrix metalloproteinases.


Chem Biol Drug Des 78: 191-8 (2011)


Article DOI: 10.1111/j.1747-0285.2011.01148.x
BindingDB Entry DOI: 10.7270/Q2KD1WDJ
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50019696
PNG
(CHEMBL3286557)
Show SMILES CNc1nc(nc2CCNCCc12)C(F)(F)c1ccccc1
Show InChI InChI=1S/C16H18F2N4/c1-19-14-12-7-9-20-10-8-13(12)21-15(22-14)16(17,18)11-5-3-2-4-6-11/h2-6,20H,7-10H2,1H3,(H,19,21,22)
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n/an/a 1.40E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to adrenergic beta-2 receptor (unknown origin)


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27872
PNG
(N-(diphenylmethyl)-3-hydroxy-4-sulfanylidene-4H-py...)
Show SMILES Oc1c(occc1=S)C(=S)NC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C19H15NO2S2/c21-17-15(23)11-12-22-18(17)19(24)20-16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,16,21H,(H,20,24)
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n/an/a 5.00E+3n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27874
PNG
(3-hydroxy-N-[(3-methoxyphenyl)methyl]-4-sulfanylid...)
Show SMILES COc1cccc(CNC(=S)c2occc(=S)c2O)c1
Show InChI InChI=1S/C14H13NO3S2/c1-17-10-4-2-3-9(7-10)8-15-14(20)13-12(16)11(19)5-6-18-13/h2-7,16H,8H2,1H3,(H,15,20)
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n/an/a 6.60E+3n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27875
PNG
(N-benzyl-3-hydroxy-4-sulfanylidene-4H-pyran-2-carb...)
Show SMILES Oc1c(occc1=S)C(=S)NCc1ccccc1
Show InChI InChI=1S/C13H11NO2S2/c15-11-10(17)6-7-16-12(11)13(18)14-8-9-4-2-1-3-5-9/h1-7,15H,8H2,(H,14,18)
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n/an/a 7.90E+3n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27869
PNG
(3-hydroxy-N-[(4-phenylphenyl)methyl]-4-sulfanylide...)
Show SMILES Oc1c(occc1=S)C(=S)NCc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C19H15NO2S2/c21-17-16(23)10-11-22-18(17)19(24)20-12-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-11,21H,12H2,(H,20,24)
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n/an/a 8.30E+3n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27873
PNG
(3-hydroxy-N-[(2-methoxyphenyl)methyl]-4-sulfanylid...)
Show SMILES COc1ccccc1CNC(=S)c1occc(=S)c1O
Show InChI InChI=1S/C14H13NO3S2/c1-17-10-5-3-2-4-9(10)8-15-14(20)13-12(16)11(19)6-7-18-13/h2-7,16H,8H2,1H3,(H,15,20)
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n/an/a 8.70E+3n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27870
PNG
(N-[(4-fluorophenyl)methyl]-3-hydroxy-4-sulfanylide...)
Show SMILES Oc1c(occc1=S)C(=S)NCc1ccc(F)cc1
Show InChI InChI=1S/C13H10FNO2S2/c14-9-3-1-8(2-4-9)7-15-13(19)12-11(16)10(18)5-6-17-12/h1-6,16H,7H2,(H,15,19)
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n/an/a 9.20E+3n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50241504
PNG
(3-hydroxy-6-methyl-4-oxo-4H-pyran-2-carboxylic aci...)
Show SMILES Cc1cc(=O)c(O)c(o1)C(=O)NCc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C20H17NO4/c1-13-11-17(22)18(23)19(25-13)20(24)21-12-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-11,23H,12H2,1H3,(H,21,24)
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n/an/a 9.30E+3n/an/an/an/an/an/a



University of California at San Diego



Assay Description
Inhibition assay using matrix metalloproteinases.


Chem Biol Drug Des 78: 191-8 (2011)


Article DOI: 10.1111/j.1747-0285.2011.01148.x
BindingDB Entry DOI: 10.7270/Q2KD1WDJ
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27871
PNG
(3-hydroxy-N-[(4-methoxyphenyl)methyl]-4-sulfanylid...)
Show SMILES COc1ccc(CNC(=S)c2occc(=S)c2O)cc1
Show InChI InChI=1S/C14H13NO3S2/c1-17-10-4-2-9(3-5-10)8-15-14(20)13-12(16)11(19)6-7-18-13/h2-7,16H,8H2,1H3,(H,15,20)
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n/an/a 1.06E+4n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27876
PNG
(N-ethyl-3-hydroxy-4-sulfanylidene-4H-pyran-2-carbo...)
Show SMILES CCNC(=S)c1occc(=S)c1O
Show InChI InChI=1S/C8H9NO2S2/c1-2-9-8(13)7-6(10)5(12)3-4-11-7/h3-4,10H,2H2,1H3,(H,9,13)
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n/an/a 1.14E+4n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27859
PNG
(3-hydroxy-N-[(4-phenylphenyl)methyl]-4-sulfanylide...)
Show SMILES Oc1c(occc1=S)C(=O)NCc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C19H15NO3S/c21-17-16(24)10-11-23-18(17)19(22)20-12-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-11,21H,12H2,(H,20,22)
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n/an/a 1.32E+4n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27862
PNG
(N-(diphenylmethyl)-3-hydroxy-4-sulfanylidene-4H-py...)
Show SMILES Oc1c(occc1=S)C(=O)NC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C19H15NO3S/c21-17-15(24)11-12-23-18(17)19(22)20-16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,16,21H,(H,20,22)
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n/an/a 1.41E+4n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27860
PNG
(N-[(4-fluorophenyl)methyl]-3-hydroxy-4-sulfanylide...)
Show SMILES Oc1c(occc1=S)C(=O)NCc1ccc(F)cc1
Show InChI InChI=1S/C13H10FNO3S/c14-9-3-1-8(2-4-9)7-15-13(17)12-11(16)10(19)5-6-18-12/h1-6,16H,7H2,(H,15,17)
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n/an/a 2.92E+4n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27863
PNG
(3-hydroxy-N-[(2-methoxyphenyl)methyl]-4-sulfanylid...)
Show SMILES COc1ccccc1CNC(=O)c1occc(=S)c1O
Show InChI InChI=1S/C14H13NO4S/c1-18-10-5-3-2-4-9(10)8-15-14(17)13-12(16)11(20)6-7-19-13/h2-7,16H,8H2,1H3,(H,15,17)
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n/an/a 3.35E+4n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27864
PNG
(3-hydroxy-N-[(3-methoxyphenyl)methyl]-4-sulfanylid...)
Show SMILES COc1cccc(CNC(=O)c2occc(=S)c2O)c1
Show InChI InChI=1S/C14H13NO4S/c1-18-10-4-2-3-9(7-10)8-15-14(17)13-12(16)11(20)5-6-19-13/h2-7,16H,8H2,1H3,(H,15,17)
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n/an/a 3.74E+4n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27867
PNG
(1-hydroxy-N-[(4-phenylphenyl)methyl]-6-sulfanylide...)
Show SMILES On1c(cccc1=S)C(=O)NCc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C19H16N2O2S/c22-19(17-7-4-8-18(24)21(17)23)20-13-14-9-11-16(12-10-14)15-5-2-1-3-6-15/h1-12,23H,13H2,(H,20,22)
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n/an/a>5.00E+4n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50264772
PNG
(3-Hydroxy-6-methyl-4-oxo-4H-pyran-2-carboxylic aci...)
Show SMILES Cc1cc(=O)c(O)c(o1)C(=O)NCc1ccc(cc1)-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C26H21NO4/c1-17-15-23(28)24(29)25(31-17)26(30)27-16-18-7-9-20(10-8-18)22-13-11-21(12-14-22)19-5-3-2-4-6-19/h2-15,29H,16H2,1H3,(H,27,30)
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of California at San Diego



Assay Description
Inhibition assay using matrix metalloproteinases.


Chem Biol Drug Des 78: 191-8 (2011)


Article DOI: 10.1111/j.1747-0285.2011.01148.x
BindingDB Entry DOI: 10.7270/Q2KD1WDJ
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27861
PNG
(3-hydroxy-N-[(4-methoxyphenyl)methyl]-4-sulfanylid...)
Show SMILES COc1ccc(CNC(=O)c2occc(=S)c2O)cc1
Show InChI InChI=1S/C14H13NO4S/c1-18-10-4-2-9(3-5-10)8-15-14(17)13-12(16)11(20)6-7-19-13/h2-7,16H,8H2,1H3,(H,15,17)
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n/an/a 5.04E+4n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27866
PNG
(N-ethyl-3-hydroxy-4-sulfanylidene-4H-pyran-2-carbo...)
Show SMILES CCNC(=O)c1occc(=S)c1O
Show InChI InChI=1S/C8H9NO3S/c1-2-9-8(11)7-6(10)5(13)3-4-12-7/h3-4,10H,2H2,1H3,(H,9,11)
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n/an/a 7.25E+4n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27850
PNG
(N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-4H-pyra...)
Show SMILES Oc1c(occc1=O)C(=O)NCc1ccc(F)cc1
Show InChI InChI=1S/C13H10FNO4/c14-9-3-1-8(2-4-9)7-15-13(18)12-11(17)10(16)5-6-19-12/h1-6,17H,7H2,(H,15,18)
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n/an/a>1.00E+5n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27849
PNG
(3-hydroxy-4-oxo-N-[(4-phenylphenyl)methyl]-4H-pyra...)
Show SMILES Oc1c(occc1=O)C(=O)NCc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C19H15NO4/c21-16-10-11-24-18(17(16)22)19(23)20-12-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-11,22H,12H2,(H,20,23)
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n/an/a>1.00E+5n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27851
PNG
(3-hydroxy-N-[(4-methoxyphenyl)methyl]-4-oxo-4H-pyr...)
Show SMILES COc1ccc(CNC(=O)c2occc(=O)c2O)cc1
Show InChI InChI=1S/C14H13NO5/c1-19-10-4-2-9(3-5-10)8-15-14(18)13-12(17)11(16)6-7-20-13/h2-7,17H,8H2,1H3,(H,15,18)
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n/an/a>1.00E+5n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27852
PNG
(N-(diphenylmethyl)-3-hydroxy-4-oxo-4H-pyran-2-carb...)
Show SMILES Oc1c(occc1=O)C(=O)NC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C19H15NO4/c21-15-11-12-24-18(17(15)22)19(23)20-16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,16,22H,(H,20,23)
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n/an/a>1.00E+5n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27853
PNG
(3-hydroxy-N-[(2-methoxyphenyl)methyl]-4-oxo-4H-pyr...)
Show SMILES COc1ccccc1CNC(=O)c1occc(=O)c1O
Show InChI InChI=1S/C14H13NO5/c1-19-11-5-3-2-4-9(11)8-15-14(18)13-12(17)10(16)6-7-20-13/h2-7,17H,8H2,1H3,(H,15,18)
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n/an/a>1.00E+5n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM27854
PNG
(3-hydroxy-N-[(3-methoxyphenyl)methyl]-4-oxo-4H-pyr...)
Show SMILES COc1cccc(CNC(=O)c2occc(=O)c2O)c1
Show InChI InChI=1S/C14H13NO5/c1-19-10-4-2-3-9(7-10)8-15-14(18)13-12(17)11(16)5-6-20-13/h2-7,17H,8H2,1H3,(H,15,18)
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n/an/a>1.00E+5n/an/an/an/a7.025



Howard Hughes Medical Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained fluorogenic peptide substrate, LF, and small-molecule i...


J Med Chem 52: 1063-74 (2009)


Article DOI: 10.1021/jm8013212
BindingDB Entry DOI: 10.7270/Q2DJ5CZV
More data for this
Ligand-Target Pair
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