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Compile Data Set for Download or QSAR

Found 44 hits with Last Name = 'abagyan' and Initial = 'ra'   
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
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8443
PNG
(2-[(5Z)-5-({5-[2-chloro-5-(trifluoromethyl)phenyl]...)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccc(o2)-c2cc(ccc2Cl)C(F)(F)F)C1=O
Show InChI InChI=1S/C17H9ClF3NO4S2/c18-11-3-1-8(17(19,20)21)5-10(11)12-4-2-9(26-12)6-13-15(25)22(7-14(23)24)16(27)28-13/h1-6H,7H2,(H,23,24)/b13-6-
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32n/an/an/an/an/an/an/an/a



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8435
PNG
(3-[(5Z)-5-{[5-(4-chlorophenyl)furan-2-yl]methylide...)
Show SMILES OC(=O)CCN1C(=S)S\C(=C/c2ccc(o2)-c2ccc(Cl)cc2)C1=O
Show InChI InChI=1S/C17H12ClNO4S2/c18-11-3-1-10(2-4-11)13-6-5-12(23-13)9-14-16(22)19(17(24)25-14)8-7-15(20)21/h1-6,9H,7-8H2,(H,20,21)/b14-9-
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800n/a 1.70E+3n/an/an/an/an/an/a



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Melanin-concentrating hormone receptor


(Homo sapiens (human))
BDBM50232469
PNG
(CHEMBL252145 | N,N-bis(tosylmethyl)hexan-1-amine)
Show SMILES CCCCCCN(CS(=O)(=O)c1ccc(C)cc1)CS(=O)(=O)c1ccc(C)cc1
Show InChI InChI=1S/C22H31NO4S2/c1-4-5-6-7-16-23(17-28(24,25)21-12-8-19(2)9-13-21)18-29(26,27)22-14-10-20(3)11-15-22/h8-15H,4-7,16-18H2,1-3H3
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1.70E+3n/an/an/an/an/an/an/an/a



MolSoft LLC

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from human MCHR1 expressed in CHO cell membranes


J Med Chem 51: 581-8 (2008)


Article DOI: 10.1021/jm070759m
BindingDB Entry DOI: 10.7270/Q2H994Z0
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (human))
BDBM50232470
PNG
(2-phenyl-N,N-bis(o-tolylthiomethyl)ethanamine | CH...)
Show SMILES Cc1ccccc1SCN(CCc1ccccc1)CSc1ccccc1C
Show InChI InChI=1S/C24H27NS2/c1-20-10-6-8-14-23(20)26-18-25(17-16-22-12-4-3-5-13-22)19-27-24-15-9-7-11-21(24)2/h3-15H,16-19H2,1-2H3
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7.50E+3n/an/an/an/an/an/an/an/a



MolSoft LLC

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from human MCHR1 expressed in CHO cell membranes


J Med Chem 51: 581-8 (2008)


Article DOI: 10.1021/jm070759m
BindingDB Entry DOI: 10.7270/Q2H994Z0
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (human))
BDBM50232467
PNG
(CHEMBL399303 | phenyl-N,N-bis(tosylmethyl)methanam...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)CN(Cc1ccccc1)CS(=O)(=O)c1ccc(C)cc1
Show InChI InChI=1S/C23H25NO4S2/c1-19-8-12-22(13-9-19)29(25,26)17-24(16-21-6-4-3-5-7-21)18-30(27,28)23-14-10-20(2)11-15-23/h3-15H,16-18H2,1-2H3
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7.50E+3n/an/an/an/an/an/an/an/a



MolSoft LLC

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from human MCHR1 expressed in CHO cell membranes


J Med Chem 51: 581-8 (2008)


Article DOI: 10.1021/jm070759m
BindingDB Entry DOI: 10.7270/Q2H994Z0
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (human))
BDBM50232468
PNG
(6-(((3-chlorobenzyl)(methyl)amino)methyl)-N2-o-tol...)
Show SMILES CN(Cc1cccc(Cl)c1)Cc1nc(N)nc(Nc2ccccc2C)n1
Show InChI InChI=1S/C19H21ClN6/c1-13-6-3-4-9-16(13)22-19-24-17(23-18(21)25-19)12-26(2)11-14-7-5-8-15(20)10-14/h3-10H,11-12H2,1-2H3,(H3,21,22,23,24,25)
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7.80E+3n/an/an/an/an/an/an/an/a



MolSoft LLC

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from human MCHR1 expressed in CHO cell membranes


J Med Chem 51: 581-8 (2008)


Article DOI: 10.1021/jm070759m
BindingDB Entry DOI: 10.7270/Q2H994Z0
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (human))
BDBM50232466
PNG
(2-(dimethylamino)ethyl 4-(5-(4-methoxybenzylidene)...)
Show SMILES COc1ccc(\C=C2\SC(=S)N(CCCC(=O)OCCN(C)C)C2=O)cc1
Show InChI InChI=1S/C19H24N2O4S2/c1-20(2)11-12-25-17(22)5-4-10-21-18(23)16(27-19(21)26)13-14-6-8-15(24-3)9-7-14/h6-9,13H,4-5,10-12H2,1-3H3/b16-13+
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8.10E+3n/an/an/an/an/an/an/an/a



MolSoft LLC

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from human MCHR1 expressed in CHO cell membranes


J Med Chem 51: 581-8 (2008)


Article DOI: 10.1021/jm070759m
BindingDB Entry DOI: 10.7270/Q2H994Z0
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (human))
BDBM50232465
PNG
(4-methoxy-benzoic acid 2-diethylaminomethyl-4-(1,1...)
Show SMILES CCN(CC)Cc1cc(ccc1OC(=O)c1ccc(OC)cc1)N=C1NS(=O)(=O)c2ccccc12
Show InChI InChI=1S/C26H27N3O5S/c1-4-29(5-2)17-19-16-20(27-25-22-8-6-7-9-24(22)35(31,32)28-25)12-15-23(19)34-26(30)18-10-13-21(33-3)14-11-18/h6-16H,4-5,17H2,1-3H3,(H,27,28)
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1.13E+4n/an/an/an/an/an/an/an/a



MolSoft LLC

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from human MCHR1 expressed in CHO cell membranes


J Med Chem 51: 581-8 (2008)


Article DOI: 10.1021/jm070759m
BindingDB Entry DOI: 10.7270/Q2H994Z0
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (human))
BDBM50232464
PNG
(CHEMBL251947 | {3-[2-(4-bromo-phenyl)-benzo[d]imid...)
Show SMILES CCN(CC)CCCn1c(cn2c1nc1ccccc21)-c1ccc(Br)cc1
Show InChI InChI=1S/C22H25BrN4/c1-3-25(4-2)14-7-15-26-21(17-10-12-18(23)13-11-17)16-27-20-9-6-5-8-19(20)24-22(26)27/h5-6,8-13,16H,3-4,7,14-15H2,1-2H3
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1.19E+4n/an/an/an/an/an/an/an/a



MolSoft LLC

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from human MCHR1 expressed in CHO cell membranes


J Med Chem 51: 581-8 (2008)


Article DOI: 10.1021/jm070759m
BindingDB Entry DOI: 10.7270/Q2H994Z0
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (human))
BDBM50232471
PNG
(CHEMBL251948 | N-(3-(benzyl(isopropyl)amino)propyl...)
Show SMILES CC(C)N(CCCNC(=O)c1cc2sccc2n1C)Cc1ccccc1
Show InChI InChI=1S/C21H27N3OS/c1-16(2)24(15-17-8-5-4-6-9-17)12-7-11-22-21(25)19-14-20-18(23(19)3)10-13-26-20/h4-6,8-10,13-14,16H,7,11-12,15H2,1-3H3,(H,22,25)
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2.09E+4n/an/an/an/an/an/an/an/a



MolSoft LLC

Curated by ChEMBL


Assay Description
Displacement of [125I]MCH from human MCHR1 expressed in CHO cell membranes


J Med Chem 51: 581-8 (2008)


Article DOI: 10.1021/jm070759m
BindingDB Entry DOI: 10.7270/Q2H994Z0
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8442
PNG
(2-[(5Z)-5-{[5-(3,4-dichlorophenyl)furan-2-yl]methy...)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccc(o2)-c2ccc(Cl)c(Cl)c2)C1=O
Show InChI InChI=1S/C16H9Cl2NO4S2/c17-10-3-1-8(5-11(10)18)12-4-2-9(23-12)6-13-15(22)19(7-14(20)21)16(24)25-13/h1-6H,7H2,(H,20,21)/b13-6-
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n/an/a 265n/an/an/an/an/an/a



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8441
PNG
(2-[(5Z)-5-{[5-(3-chloro-4-methoxyphenyl)furan-2-yl...)
Show SMILES COc1ccc(cc1Cl)-c1ccc(\C=C2/SC(=S)N(CC(O)=O)C2=O)o1
Show InChI InChI=1S/C17H12ClNO5S2/c1-23-13-4-2-9(6-11(13)18)12-5-3-10(24-12)7-14-16(22)19(8-15(20)21)17(25)26-14/h2-7H,8H2,1H3,(H,20,21)/b14-7-
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n/an/a 298n/an/an/an/an/an/a



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8439
PNG
(2-[(5Z)-5-{[5-(4-chloro-2-nitrophenyl)furan-2-yl]m...)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccc(o2)-c2ccc(Cl)cc2N(=O)=O)C1=O
Show InChI InChI=1S/C16H9ClN2O6S2/c17-8-1-3-10(11(5-8)19(23)24)12-4-2-9(25-12)6-13-15(22)18(7-14(20)21)16(26)27-13/h1-6H,7H2,(H,20,21)/b13-6-
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n/an/a 500n/an/an/an/an/an/a



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8444
PNG
(2-[(5Z)-4-oxo-5-[(5-phenylthiophen-2-yl)methyliden...)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccc(s2)-c2ccccc2)C1=O
Show InChI InChI=1S/C16H11NO3S3/c18-14(19)9-17-15(20)13(23-16(17)21)8-11-6-7-12(22-11)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)/b13-8-
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n/an/a 740n/an/an/an/an/an/a



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8438
PNG
(2-[(5Z)-5-{[5-(4-bromophenyl)furan-2-yl]methyliden...)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccc(o2)-c2ccc(Br)cc2)C1=O
Show InChI InChI=1S/C16H10BrNO4S2/c17-10-3-1-9(2-4-10)12-6-5-11(22-12)7-13-15(21)18(8-14(19)20)16(23)24-13/h1-7H,8H2,(H,19,20)/b13-7-
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n/an/a 850n/an/an/an/an/an/a



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8437
PNG
(2-[(5Z)-5-{[5-(4-chlorophenyl)furan-2-yl]methylide...)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccc(o2)-c2ccc(Cl)cc2)C1=O
Show InChI InChI=1S/C16H10ClNO4S2/c17-10-3-1-9(2-4-10)12-6-5-11(22-12)7-13-15(21)18(8-14(19)20)16(23)24-13/h1-7H,8H2,(H,19,20)/b13-7-
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n/an/a 900n/an/an/an/an/an/a



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8447
PNG
(2-[(5Z)-5-[(5-{[(5Z)-3-(carboxymethyl)-4-oxo-2-sul...)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccc(\C=C3/SC(=S)N(CC(O)=O)C3=O)s2)C1=O
Show InChI InChI=1S/C16H10N2O6S5/c19-11(20)5-17-13(23)9(28-15(17)25)3-7-1-2-8(27-7)4-10-14(24)18(6-12(21)22)16(26)29-10/h1-4H,5-6H2,(H,19,20)(H,21,22)/b9-3-,10-4-
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n/an/a 1.60E+3n/an/an/an/an/an/a



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8434
PNG
(4-[(5Z)-5-{[5-(4-bromophenyl)furan-2-yl]methyliden...)
Show SMILES OC(=O)CCCN1C(=S)S\C(=C/c2ccc(o2)-c2ccc(Br)cc2)C1=O
Show InChI InChI=1S/C18H14BrNO4S2/c19-12-5-3-11(4-6-12)14-8-7-13(24-14)10-15-17(23)20(18(25)26-15)9-1-2-16(21)22/h3-8,10H,1-2,9H2,(H,21,22)/b15-10-
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n/an/a 2.30E+3n/an/an/an/an/an/a



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8432
PNG
(3-[(5Z)-5-{[5-(4-nitrophenyl)furan-2-yl]methyliden...)
Show SMILES OC(=O)CCN1C(=S)S\C(=C/c2ccc(o2)-c2ccc(cc2)N(=O)=O)C1=O
Show InChI InChI=1S/C17H12N2O6S2/c20-15(21)7-8-18-16(22)14(27-17(18)26)9-12-5-6-13(25-12)10-1-3-11(4-2-10)19(23)24/h1-6,9H,7-8H2,(H,20,21)/b14-9-
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n/an/a 2.70E+3n/an/an/an/an/an/a



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8433
PNG
(2-chloro-4-(5-{[(5Z)-4-oxo-3-(prop-2-en-1-yl)-2-su...)
Show SMILES OC(=O)c1ccc(cc1Cl)-c1ccc(\C=C2/SC(=S)N(CC=C)C2=O)o1
Show InChI InChI=1S/C18H12ClNO4S2/c1-2-7-20-16(21)15(26-18(20)25)9-11-4-6-14(24-11)10-3-5-12(17(22)23)13(19)8-10/h2-6,8-9H,1,7H2,(H,22,23)/b15-9-
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n/an/a 2.70E+3n/an/an/an/an/an/a



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8431
PNG
(4-(5-{[(5Z)-4-oxo-2-sulfanylidene-3-[3-(trifluorom...)
Show SMILES OC(=O)c1ccc(cc1)-c1ccc(\C=C2/SC(=S)N(C2=O)c2cccc(c2)C(F)(F)F)o1
Show InChI InChI=1S/C22H12F3NO4S2/c23-22(24,25)14-2-1-3-15(10-14)26-19(27)18(32-21(26)31)11-16-8-9-17(30-16)12-4-6-13(7-5-12)20(28)29/h1-11H,(H,28,29)/b18-11-
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n/an/a 2.90E+3n/an/an/an/a7.422



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8430
PNG
(2-[(5Z)-5-{[5-(3-nitrophenyl)furan-2-yl]methyliden...)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccc(o2)-c2cccc(c2)N(=O)=O)C1=O
Show InChI InChI=1S/C16H10N2O6S2/c19-14(20)8-17-15(21)13(26-16(17)25)7-11-4-5-12(24-11)9-2-1-3-10(6-9)18(22)23/h1-7H,8H2,(H,19,20)/b13-7-
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n/an/a 3.10E+3n/an/an/an/a7.422



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8440
PNG
(2-[(5Z)-5-{[5-(2-nitrophenyl)furan-2-yl]methyliden...)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccc(o2)-c2ccccc2N(=O)=O)C1=O
Show InChI InChI=1S/C16H10N2O6S2/c19-14(20)8-17-15(21)13(26-16(17)25)7-9-5-6-12(24-9)10-3-1-2-4-11(10)18(22)23/h1-7H,8H2,(H,19,20)/b13-7-
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n/an/a 3.10E+3n/an/an/an/an/an/a



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8446
PNG
(2-[(5Z)-5-{[5-(4-chlorophenyl)thiophen-2-yl]methyl...)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccc(s2)-c2ccc(Cl)cc2)C1=O
Show InChI InChI=1S/C16H10ClNO3S3/c17-10-3-1-9(2-4-10)12-6-5-11(23-12)7-13-15(21)18(8-14(19)20)16(22)24-13/h1-7H,8H2,(H,19,20)/b13-7-
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n/an/a 3.20E+3n/an/an/an/an/an/a



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8429
PNG
(4-(5-{[(5Z)-3-(4-nitrophenyl)-4-oxo-2-sulfanyliden...)
Show SMILES OC(=O)c1ccc(cc1)-c1ccc(\C=C2/SC(=S)N(C2=O)c2ccc(cc2)N(=O)=O)o1
Show InChI InChI=1S/C21H12N2O6S2/c24-19-18(31-21(30)22(19)14-5-7-15(8-6-14)23(27)28)11-16-9-10-17(29-16)12-1-3-13(4-2-12)20(25)26/h1-11H,(H,25,26)/b18-11-
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n/an/a 4.80E+3n/an/an/an/a7.422



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8428
PNG
(2-[(5Z)-5-{[5-(4-iodophenyl)furan-2-yl]methylidene...)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccc(o2)-c2ccc(I)cc2)C1=O
Show InChI InChI=1S/C16H10INO4S2/c17-10-3-1-9(2-4-10)12-6-5-11(22-12)7-13-15(21)18(8-14(19)20)16(23)24-13/h1-7H,8H2,(H,19,20)/b13-7-
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n/an/a 5.50E+3n/an/an/an/a7.422



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8427
PNG
(4-(5-{[(5Z)-3-benzyl-4-oxo-2-sulfanylidene-1,3-thi...)
Show SMILES OC(=O)c1ccc(cc1)-c1ccc(\C=C2/SC(=S)N(Cc3ccccc3)C2=O)o1
Show InChI InChI=1S/C22H15NO4S2/c24-20-19(29-22(28)23(20)13-14-4-2-1-3-5-14)12-17-10-11-18(27-17)15-6-8-16(9-7-15)21(25)26/h1-12H,13H2,(H,25,26)/b19-12-
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n/an/a 6.00E+3n/an/an/an/a7.422



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8426
PNG
((5Z)-5-{[5-(4-bromo-3-chlorophenyl)furan-2-yl]meth...)
Show SMILES Clc1cc(ccc1Br)-c1ccc(\C=C2/SC(=S)NC2=O)o1
Show InChI InChI=1S/C14H7BrClNO2S2/c15-9-3-1-7(5-10(9)16)11-4-2-8(19-11)6-12-13(18)17-14(20)21-12/h1-6H,(H,17,18,20)/b12-6-
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n/an/a 7.00E+3n/an/an/an/a7.422



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8425
PNG
((5Z)-5-{[5-(3,4-dichlorophenyl)furan-2-yl]methylid...)
Show SMILES Clc1ccc(cc1Cl)-c1ccc(\C=C2/SC(=S)NC2=O)o1
Show InChI InChI=1S/C14H7Cl2NO2S2/c15-9-3-1-7(5-10(9)16)11-4-2-8(19-11)6-12-13(18)17-14(20)21-12/h1-6H,(H,17,18,20)/b12-6-
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n/an/a 7.40E+3n/an/an/an/a7.422



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8424
PNG
(2-[(5Z)-4-oxo-5-{[5-(4-sulfamoylphenyl)furan-2-yl]...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1ccc(\C=C2/SC(=S)N(CC(O)=O)C2=O)o1
Show InChI InChI=1S/C16H12N2O6S3/c17-27(22,23)11-4-1-9(2-5-11)12-6-3-10(24-12)7-13-15(21)18(8-14(19)20)16(25)26-13/h1-7H,8H2,(H,19,20)(H2,17,22,23)/b13-7-
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n/an/a 9.10E+3n/an/an/an/a7.422



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8423
PNG
(2-chloro-4-(5-{[(5Z)-4-oxo-3-(pyridin-3-ylmethyl)-...)
Show SMILES OC(=O)c1ccc(cc1Cl)-c1ccc(\C=C2/SC(=S)N(Cc3cccnc3)C2=O)o1
Show InChI InChI=1S/C21H13ClN2O4S2/c22-16-8-13(3-5-15(16)20(26)27)17-6-4-14(28-17)9-18-19(25)24(21(29)30-18)11-12-2-1-7-23-10-12/h1-10H,11H2,(H,26,27)/b18-9-
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n/an/a 9.90E+3n/an/an/an/a7.422



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8422
PNG
((5Z)-3-(furan-2-ylmethyl)-5-{[5-(4-nitrophenyl)fur...)
Show SMILES O=C1N(Cc2ccco2)C(=S)S\C1=C/c1ccc(o1)-c1ccc(cc1)N(=O)=O
Show InChI InChI=1S/C19H12N2O5S2/c22-18-17(28-19(27)20(18)11-15-2-1-9-25-15)10-14-7-8-16(26-14)12-3-5-13(6-4-12)21(23)24/h1-10H,11H2/b17-10-
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n/an/a 1.26E+4n/an/an/an/a7.422



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8421
PNG
(3-[(5Z)-5-{[5-(2-nitrophenyl)furan-2-yl]methyliden...)
Show SMILES OC(=O)CCN1C(=S)S\C(=C/c2ccc(o2)-c2ccccc2N(=O)=O)C1=O
Show InChI InChI=1S/C17H12N2O6S2/c20-15(21)7-8-18-16(22)14(27-17(18)26)9-10-5-6-13(25-10)11-3-1-2-4-12(11)19(23)24/h1-6,9H,7-8H2,(H,20,21)/b14-9-
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n/an/a 1.28E+4n/an/an/an/a7.422



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50180519
PNG
(CHEMBL206483 | N-(1,3-benzodioxol-5-ylmethyl)-1-(3...)
Show SMILES Cc1cccc(c1)-n1ncc2c(NCc3ccc4OCOc4c3)ncnc12
Show InChI InChI=1S/C20H17N5O2/c1-13-3-2-4-15(7-13)25-20-16(10-24-25)19(22-11-23-20)21-9-14-5-6-17-18(8-14)27-12-26-17/h2-8,10-11H,9,12H2,1H3,(H,21,22,23)
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n/an/a 1.50E+4n/an/an/an/an/an/a



Molsoft LLC

Curated by ChEMBL


Assay Description
Inhibition of EGFR kinase activity


Bioorg Med Chem Lett 16: 1969-74 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.067
BindingDB Entry DOI: 10.7270/Q2JD4WCX
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8420
PNG
(4-[(5Z)-5-{[5-(3-nitrophenyl)furan-2-yl]methyliden...)
Show SMILES OC(=O)CCCN1C(=S)S\C(=C/c2ccc(o2)-c2cccc(c2)N(=O)=O)C1=O
Show InChI InChI=1S/C18H14N2O6S2/c21-16(22)5-2-8-19-17(23)15(28-18(19)27)10-13-6-7-14(26-13)11-3-1-4-12(9-11)20(24)25/h1,3-4,6-7,9-10H,2,5,8H2,(H,21,22)/b15-10-
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n/an/a 2.00E+4n/an/an/an/a7.422



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8419
PNG
((5Z)-5-{[5-(2-nitrophenyl)furan-2-yl]methylidene}-...)
Show SMILES O=C1N(CCc2ccccc2)C(=S)S\C1=C/c1ccc(o1)-c1ccccc1N(=O)=O
Show InChI InChI=1S/C22H16N2O4S2/c25-21-20(30-22(29)23(21)13-12-15-6-2-1-3-7-15)14-16-10-11-19(28-16)17-8-4-5-9-18(17)24(26)27/h1-11,14H,12-13H2/b20-14-
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n/an/a 3.19E+4n/an/an/an/a7.422



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8418
PNG
((5Z)-3-(furan-2-ylmethyl)-5-{[5-(3-nitrophenyl)fur...)
Show SMILES O=C1N(Cc2ccco2)C(=S)S\C1=C/c1ccc(o1)-c1cccc(c1)N(=O)=O
Show InChI InChI=1S/C19H12N2O5S2/c22-18-17(28-19(27)20(18)11-15-5-2-8-25-15)10-14-6-7-16(26-14)12-3-1-4-13(9-12)21(23)24/h1-10H,11H2/b17-10-
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n/an/a 3.63E+4n/an/an/an/a7.422



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8417
PNG
((5Z)-3-(4-hydroxyphenyl)-5-{[5-(4-nitrophenyl)fura...)
Show SMILES Oc1ccc(cc1)N1C(=S)S\C(=C/c2ccc(o2)-c2ccc(cc2)N(=O)=O)C1=O
Show InChI InChI=1S/C20H12N2O5S2/c23-15-7-5-13(6-8-15)21-19(24)18(29-20(21)28)11-16-9-10-17(27-16)12-1-3-14(4-2-12)22(25)26/h1-11,23H/b18-11-
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n/an/a 3.77E+4n/an/an/an/a7.422



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8416
PNG
((5Z)-5-{[5-(4-fluorophenyl)furan-2-yl]methylidene}...)
Show SMILES Fc1ccc(cc1)-c1ccc(\C=C2/SC(=S)N(CC=C)C2=O)o1
Show InChI InChI=1S/C17H12FNO2S2/c1-2-9-19-16(20)15(23-17(19)22)10-13-7-8-14(21-13)11-3-5-12(18)6-4-11/h2-8,10H,1,9H2/b15-10-
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n/an/a 5.00E+4n/an/an/an/a7.422



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8448
PNG
(2-[(5Z)-4-oxo-2-sulfanylidene-5-(1,3-thiazol-2-ylm...)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2nccs2)C1=O
Show InChI InChI=1S/C9H6N2O3S3/c12-7(13)4-11-8(14)5(17-9(11)15)3-6-10-1-2-16-6/h1-3H,4H2,(H,12,13)/b5-3-
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n/an/a 7.24E+4n/an/an/an/an/an/a



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8445
PNG
(2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmeth...)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2cccs2)C1=O
Show InChI InChI=1S/C10H7NO3S3/c12-8(13)5-11-9(14)7(17-10(11)15)4-6-2-1-3-16-6/h1-4H,5H2,(H,12,13)/b7-4-
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n/an/a 7.94E+4n/an/an/an/an/an/a



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8436
PNG
(2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanyl...)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccco2)C1=O
Show InChI InChI=1S/C10H7NO4S2/c12-8(13)5-11-9(14)7(17-10(11)16)4-6-2-1-3-15-6/h1-4H,5H2,(H,12,13)/b7-4-
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n/an/a 1.40E+5n/an/an/an/an/an/a



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8415
PNG
((5Z)-5-{[5-(4-chlorophenyl)furan-2-yl]methylidene}...)
Show SMILES Clc1ccc(cc1)-c1ccc(\C=C2/SC(=S)N(Cc3ccco3)C2=O)o1
Show InChI InChI=1S/C19H12ClNO3S2/c20-13-5-3-12(4-6-13)16-8-7-14(24-16)10-17-18(22)21(19(25)26-17)11-15-2-1-9-23-15/h1-10H,11H2/b17-10-
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n/an/a 1.50E+5n/an/an/an/a7.422



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8414
PNG
((5Z)-3-(4-methoxyphenyl)-2-sulfanylidene-5-({5-[3-...)
Show SMILES COc1ccc(cc1)N1C(=S)S\C(=C/c2ccc(o2)-c2cccc(c2)C(F)(F)F)C1=O
Show InChI InChI=1S/C22H14F3NO3S2/c1-28-16-7-5-15(6-8-16)26-20(27)19(31-21(26)30)12-17-9-10-18(29-17)13-3-2-4-14(11-13)22(23,24)25/h2-12H,1H3/b19-12-
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Article
PubMed
n/an/a 3.00E+5n/an/an/an/a7.422



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair