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Compile Data Set for Download or QSAR

Found 492 hits from Microbiotix   
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
DNA polymerase III PolC-type


(Bacillus subtilis)		BDBM21688
PNG
(1-cyclopropyl-7-[4-(4-{4-[(3-ethyl-4-methylphenyl)...)
Show SMILES CCc1cc(Nc2cc(=O)n(CCCCN3CCN(CC3C)c3c(F)cc4c(c3F)n(cc(C(O)=O)c4=O)C3CC3)c(=O)[nH]2)ccc1C
Show InChI InChI=1S/C35H40F2N6O5/c1-4-22-15-23(8-7-20(22)2)38-28-17-29(44)42(35(48)39-28)12-6-5-11-40-13-14-41(18-21(40)3)32-27(36)16-25-31(30(32)37)43(24-9-10-24)19-26(33(25)45)34(46)47/h7-8,15-17,19,21,24,38H,4-6,9-14,18H2,1-3H3,(H,39,48)(H,46,47)
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 19 -10.7n/an/an/an/an/a7.530



Microbiotix



Assay Description
Reaction velocities were determined at each dGTP concentration and used to create double reciprocal plots of velocity versus dGTP concentration. The ...

Antimicrob Agents Chemother 51: 119-27 (2007)


Article DOI: 10.1128/AAC.01311-05
BindingDB Entry DOI: 10.7270/Q2988599
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8503
PNG
((2R)-2-[(4-fluoro-3-methylbenzene)sulfonamido]-N-h...)
Show SMILES Cc1cc(ccc1F)S(=O)(=O)N[C@H](C1CCOCC1)C(=O)NO |r|
Show InChI InChI=1S/C14H19FN2O5S/c1-9-8-11(2-3-12(9)15)23(20,21)17-13(14(18)16-19)10-4-6-22-7-5-10/h2-3,8,10,13,17,19H,4-7H2,1H3,(H,16,18)/t13-/m1/s1
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 24n/an/an/an/an/an/an/an/a



Microbiotix, Inc.

Curated by ChEMBL


Assay Description
Competitive inhibition of Bacillus anthracis recombinant lethal factor expressed in Escherichia coli by linear double-reciprocal plot analysis

Bioorg Med Chem 22: 419-34 (2013)


Article DOI: 10.1016/j.bmc.2013.11.009
BindingDB Entry DOI: 10.7270/Q2QV3NZ9
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
DNA polymerase III PolC-type


(Bacillus subtilis)		BDBM21686
PNG
(3-(4-hydroxybutyl)-6-(3-ethyl-4-methylanilino)urac...)
Show SMILES CCc1cc(Nc2cc(=O)n(CCCCO)c(=O)[nH]2)ccc1C
Show InChI InChI=1S/C17H23N3O3/c1-3-13-10-14(7-6-12(13)2)18-15-11-16(22)20(17(23)19-15)8-4-5-9-21/h6-7,10-11,18,21H,3-5,8-9H2,1-2H3,(H,19,23)
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 63 -9.98n/an/an/an/an/a7.530



Microbiotix



Assay Description
Reaction velocities were determined at each dGTP concentration and used to create double reciprocal plots of velocity versus dGTP concentration. The ...

Antimicrob Agents Chemother 51: 119-27 (2007)


Article DOI: 10.1128/AAC.01311-05
BindingDB Entry DOI: 10.7270/Q2988599
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)		BDBM23274
PNG
((2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamid...)
Show SMILES ONC(=O)\C=C\c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C9H7Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1-5,14H,(H,12,13)/b4-2+
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 300n/an/an/an/an/an/an/an/a



Microbiotix Inc

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum toxin BoNT/A light chain

J Med Chem 53: 2264-76 (2010)


Article DOI: 10.1021/jm901852f
BindingDB Entry DOI: 10.7270/Q2HQ40V7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Botulinum neurotoxin type A


(Clostridium botulinum)		BDBM50242333
PNG
((S)-2-{(S)-2-[(S)-6-Amino-2-((2S,3R)-2-{(S)-2-[(S)...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](S)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(O)=O |r|
Show InChI InChI=1S/C39H66N10O9S2/c1-22(2)20-29(38(57)58)48-35(54)28(16-19-60-5)45-34(53)26(14-9-10-17-40)47-37(56)31(24(4)50)49-32(51)23(3)44-33(52)27(15-11-18-43-39(41)42)46-36(55)30(59)21-25-12-7-6-8-13-25/h6-8,12-13,22-24,26-31,50,59H,9-11,14-21,40H2,1-5H3,(H,44,52)(H,45,53)(H,46,55)(H,47,56)(H,48,54)(H,49,51)(H,57,58)(H4,41,42,43)/t23-,24+,26-,27-,28-,29-,30-,31-/m0/s1
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 330n/an/an/an/an/an/an/an/a



Microbiotix, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum botulinum neurotoxin type A light chain

Bioorg Med Chem 19: 7338-48 (2011)


Article DOI: 10.1016/j.bmc.2011.10.062
BindingDB Entry DOI: 10.7270/Q2FF3SS3
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM50444728
PNG
(CHEMBL3098990)
Show SMILES COc1ccccc1CCC(=O)Nc1ccc2nc(C)cc(N)c2c1
Show InChI InChI=1S/C20H21N3O2/c1-13-11-17(21)16-12-15(8-9-18(16)22-13)23-20(24)10-7-14-5-3-4-6-19(14)25-2/h3-6,8-9,11-12H,7,10H2,1-2H3,(H2,21,22)(H,23,24)
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 478n/an/an/an/an/an/an/an/a



Microbiotix, Inc.

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Bacillus anthracis lethal factor using 3.12 uM MCA-KKVYPYPME[dnp]K amide as substrate after 30 mins by Eadie-Hofstee pl...

Bioorg Med Chem 22: 419-34 (2013)


Article DOI: 10.1016/j.bmc.2013.11.009
BindingDB Entry DOI: 10.7270/Q2QV3NZ9
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM50444748
PNG
(Aminoquinuride)
Show SMILES Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1
Show InChI InChI=1S/C21H20N6O/c1-11-7-17(22)15-9-13(3-5-19(15)24-11)26-21(28)27-14-4-6-20-16(10-14)18(23)8-12(2)25-20/h3-10H,1-2H3,(H2,22,24)(H2,23,25)(H2,26,27,28)
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 500n/an/an/an/an/an/an/an/a



Microbiotix, Inc.

Curated by ChEMBL


Assay Description
Competitive inhibition of Bacillus anthracis lethal factor

Bioorg Med Chem 22: 419-34 (2013)


Article DOI: 10.1016/j.bmc.2013.11.009
BindingDB Entry DOI: 10.7270/Q2QV3NZ9
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Lethal factor


(Bacillus anthracis)		BDBM50444767
PNG
(CHEMBL3099016)
Show SMILES Oc1ccc2c3CCCc3c(=O)oc2c1O
Show InChI InChI=1S/C12H10O4/c13-9-5-4-7-6-2-1-3-8(6)12(15)16-11(7)10(9)14/h4-5,13-14H,1-3H2
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 570n/an/an/an/an/an/an/an/a



Microbiotix, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor by fluorescence assay

Bioorg Med Chem 22: 419-34 (2013)


Article DOI: 10.1016/j.bmc.2013.11.009
BindingDB Entry DOI: 10.7270/Q2QV3NZ9
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)		BDBM50308031
PNG
(CHEMBL591192 | N-(7-(7-aminoheptylamino)heptyl)-5-...)
Show SMILES NCCCCCCCNCCCCCCCNC(=O)c1cc(CCC(=O)NO)c(CCC(O)(c2ccccc2)c2ccccc2)[nH]1
Show InChI InChI=1S/C37H55N5O4/c38-25-13-3-1-4-14-26-39-27-15-5-2-6-16-28-40-36(44)34-29-30(21-22-35(43)42-46)33(41-34)23-24-37(45,31-17-9-7-10-18-31)32-19-11-8-12-20-32/h7-12,17-20,29,39,41,45-46H,1-6,13-16,21-28,38H2,(H,40,44)(H,42,43)
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 760n/an/an/an/an/an/an/an/a



Microbiotix Inc

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum toxin BoNT/A light chain

J Med Chem 53: 2264-76 (2010)


Article DOI: 10.1021/jm901852f
BindingDB Entry DOI: 10.7270/Q2HQ40V7
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM50444770
PNG
(CHEMBL3099017)
Show SMILES Oc1ccc(cc1O)C(=O)N[N-][CH+]c1cc(ccc1O)[N+]([O-])=O
Show InChI InChI=1S/C14H11N3O6/c18-11-4-2-10(17(22)23)5-9(11)7-15-16-14(21)8-1-3-12(19)13(20)6-8/h1-7,18,20H,(H2,16,19,21)
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 1.10E+3n/an/an/an/an/an/an/an/a



Microbiotix, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor

Bioorg Med Chem 22: 419-34 (2013)


Article DOI: 10.1016/j.bmc.2013.11.009
BindingDB Entry DOI: 10.7270/Q2QV3NZ9
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM50444735
PNG
(CHEMBL3099031)
Show SMILES Cc1cc(N)c2cc(NC(=O)c3ccc(cc3)-c3ccc4ncccc4c3)ccc2n1
Show InChI InChI=1S/C26H20N4O/c1-16-13-23(27)22-15-21(9-11-25(22)29-16)30-26(31)18-6-4-17(5-7-18)19-8-10-24-20(14-19)3-2-12-28-24/h2-15H,1H3,(H2,27,29)(H,30,31)
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 1.14E+3n/an/an/an/an/an/an/an/a



Microbiotix, Inc.

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by Eadie-Hofstee plot ana...

Bioorg Med Chem 22: 419-34 (2013)


Article DOI: 10.1016/j.bmc.2013.11.009
BindingDB Entry DOI: 10.7270/Q2QV3NZ9
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM50444735
PNG
(CHEMBL3099031)
Show SMILES Cc1cc(N)c2cc(NC(=O)c3ccc(cc3)-c3ccc4ncccc4c3)ccc2n1
Show InChI InChI=1S/C26H20N4O/c1-16-13-23(27)22-15-21(9-11-25(22)29-16)30-26(31)18-6-4-17(5-7-18)19-8-10-24-20(14-19)3-2-12-28-24/h2-15H,1H3,(H2,27,29)(H,30,31)
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 1.26E+3n/an/an/an/an/an/an/an/a



Microbiotix, Inc.

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Bacillus anthracis lethal factor using 3.12 uM MCA-KKVYPYPME[dnp]K amide as substrate after 30 mins by Eadie-Hofstee pl...

Bioorg Med Chem 22: 419-34 (2013)


Article DOI: 10.1016/j.bmc.2013.11.009
BindingDB Entry DOI: 10.7270/Q2QV3NZ9
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM50444728
PNG
(CHEMBL3098990)
Show SMILES COc1ccccc1CCC(=O)Nc1ccc2nc(C)cc(N)c2c1
Show InChI InChI=1S/C20H21N3O2/c1-13-11-17(21)16-12-15(8-9-18(16)22-13)23-20(24)10-7-14-5-3-4-6-19(14)25-2/h3-6,8-9,11-12H,7,10H2,1-2H3,(H2,21,22)(H,23,24)
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 2.88E+3n/an/an/an/an/an/an/an/a



Microbiotix, Inc.

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by Eadie-Hofstee plot ana...

Bioorg Med Chem 22: 419-34 (2013)


Article DOI: 10.1016/j.bmc.2013.11.009
BindingDB Entry DOI: 10.7270/Q2QV3NZ9
More data for this
Ligand-Target Pair
DNA polymerase III subunit alpha


(Bacillus subtilis)		BDBM21686
PNG
(3-(4-hydroxybutyl)-6-(3-ethyl-4-methylanilino)urac...)
Show SMILES CCc1cc(Nc2cc(=O)n(CCCCO)c(=O)[nH]2)ccc1C
Show InChI InChI=1S/C17H23N3O3/c1-3-13-10-14(7-6-12(13)2)18-15-11-16(22)20(17(23)19-15)8-4-5-9-21/h6-7,10-11,18,21H,3-5,8-9H2,1-2H3,(H,19,23)
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 1.17E+5 -5.45n/an/an/an/an/a7.530



Microbiotix



Assay Description
Reaction velocities were determined at each dGTP concentration and used to create double reciprocal plots of velocity versus dGTP concentration. The ...

Antimicrob Agents Chemother 51: 119-27 (2007)


Article DOI: 10.1128/AAC.01311-05
BindingDB Entry DOI: 10.7270/Q2988599
More data for this
Ligand-Target Pair
DNA polymerase alpha subunit B


(Bos taurus (bovine))		BDBM21688
PNG
(1-cyclopropyl-7-[4-(4-{4-[(3-ethyl-4-methylphenyl)...)
Show SMILES CCc1cc(Nc2cc(=O)n(CCCCN3CCN(CC3C)c3c(F)cc4c(c3F)n(cc(C(O)=O)c4=O)C3CC3)c(=O)[nH]2)ccc1C
Show InChI InChI=1S/C35H40F2N6O5/c1-4-22-15-23(8-7-20(22)2)38-28-17-29(44)42(35(48)39-28)12-6-5-11-40-13-14-41(18-21(40)3)32-27(36)16-25-31(30(32)37)43(24-9-10-24)19-26(33(25)45)34(46)47/h7-8,15-17,19,21,24,38H,4-6,9-14,18H2,1-3H3,(H,39,48)(H,46,47)
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>4.82E+5>-4.70n/an/an/an/an/a7.537



Microbiotix



Assay Description
Reaction velocities were determined at each dGTP concentration and used to create double reciprocal plots of velocity versus dGTP concentration. The ...

Antimicrob Agents Chemother 51: 119-27 (2007)


Article DOI: 10.1128/AAC.01311-05
BindingDB Entry DOI: 10.7270/Q2988599
More data for this
Ligand-Target Pair
DNA polymerase III subunit alpha


(Escherichia coli)		BDBM21688
PNG
(1-cyclopropyl-7-[4-(4-{4-[(3-ethyl-4-methylphenyl)...)
Show SMILES CCc1cc(Nc2cc(=O)n(CCCCN3CCN(CC3C)c3c(F)cc4c(c3F)n(cc(C(O)=O)c4=O)C3CC3)c(=O)[nH]2)ccc1C
Show InChI InChI=1S/C35H40F2N6O5/c1-4-22-15-23(8-7-20(22)2)38-28-17-29(44)42(35(48)39-28)12-6-5-11-40-13-14-41(18-21(40)3)32-27(36)16-25-31(30(32)37)43(24-9-10-24)19-26(33(25)45)34(46)47/h7-8,15-17,19,21,24,38H,4-6,9-14,18H2,1-3H3,(H,39,48)(H,46,47)
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>4.82E+5>-4.60n/an/an/an/an/a7.530



Microbiotix



Assay Description
Reaction velocities were determined at each dGTP concentration and used to create double reciprocal plots of velocity versus dGTP concentration. The ...

Antimicrob Agents Chemother 51: 119-27 (2007)


Article DOI: 10.1128/AAC.01311-05
BindingDB Entry DOI: 10.7270/Q2988599
More data for this
Ligand-Target Pair
DNA polymerase III subunit alpha


(Bacillus subtilis)		BDBM21688
PNG
(1-cyclopropyl-7-[4-(4-{4-[(3-ethyl-4-methylphenyl)...)
Show SMILES CCc1cc(Nc2cc(=O)n(CCCCN3CCN(CC3C)c3c(F)cc4c(c3F)n(cc(C(O)=O)c4=O)C3CC3)c(=O)[nH]2)ccc1C
Show InChI InChI=1S/C35H40F2N6O5/c1-4-22-15-23(8-7-20(22)2)38-28-17-29(44)42(35(48)39-28)12-6-5-11-40-13-14-41(18-21(40)3)32-27(36)16-25-31(30(32)37)43(24-9-10-24)19-26(33(25)45)34(46)47/h7-8,15-17,19,21,24,38H,4-6,9-14,18H2,1-3H3,(H,39,48)(H,46,47)
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>4.82E+5>-4.60n/an/an/an/an/a7.530



Microbiotix



Assay Description
Reaction velocities were determined at each dGTP concentration and used to create double reciprocal plots of velocity versus dGTP concentration. The ...

Antimicrob Agents Chemother 51: 119-27 (2007)


Article DOI: 10.1128/AAC.01311-05
BindingDB Entry DOI: 10.7270/Q2988599
More data for this
Ligand-Target Pair
DNA polymerase subunit gamma-1


(Homo sapiens (Human))		BDBM21688
PNG
(1-cyclopropyl-7-[4-(4-{4-[(3-ethyl-4-methylphenyl)...)
Show SMILES CCc1cc(Nc2cc(=O)n(CCCCN3CCN(CC3C)c3c(F)cc4c(c3F)n(cc(C(O)=O)c4=O)C3CC3)c(=O)[nH]2)ccc1C
Show InChI InChI=1S/C35H40F2N6O5/c1-4-22-15-23(8-7-20(22)2)38-28-17-29(44)42(35(48)39-28)12-6-5-11-40-13-14-41(18-21(40)3)32-27(36)16-25-31(30(32)37)43(24-9-10-24)19-26(33(25)45)34(46)47/h7-8,15-17,19,21,24,38H,4-6,9-14,18H2,1-3H3,(H,39,48)(H,46,47)
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 6.84E+5 -4.49n/an/an/an/an/a7.537



Microbiotix



Assay Description
Reaction velocities were determined at each dGTP concentration and used to create double reciprocal plots of velocity versus dGTP concentration. The ...

Antimicrob Agents Chemother 51: 119-27 (2007)


Article DOI: 10.1128/AAC.01311-05
BindingDB Entry DOI: 10.7270/Q2988599
More data for this
Ligand-Target Pair
DNA polymerase subunit gamma-1


(Homo sapiens (Human))		BDBM21686
PNG
(3-(4-hydroxybutyl)-6-(3-ethyl-4-methylanilino)urac...)
Show SMILES CCc1cc(Nc2cc(=O)n(CCCCO)c(=O)[nH]2)ccc1C
Show InChI InChI=1S/C17H23N3O3/c1-3-13-10-14(7-6-12(13)2)18-15-11-16(22)20(17(23)19-15)8-4-5-9-21/h6-7,10-11,18,21H,3-5,8-9H2,1-2H3,(H,19,23)
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>1.01E+6>-4.25n/an/an/an/an/a7.537



Microbiotix



Assay Description
Reaction velocities were determined at each dGTP concentration and used to create double reciprocal plots of velocity versus dGTP concentration. The ...

Antimicrob Agents Chemother 51: 119-27 (2007)


Article DOI: 10.1128/AAC.01311-05
BindingDB Entry DOI: 10.7270/Q2988599
More data for this
Ligand-Target Pair
DNA polymerase alpha subunit B


(Bos taurus (bovine))		BDBM21686
PNG
(3-(4-hydroxybutyl)-6-(3-ethyl-4-methylanilino)urac...)
Show SMILES CCc1cc(Nc2cc(=O)n(CCCCO)c(=O)[nH]2)ccc1C
Show InChI InChI=1S/C17H23N3O3/c1-3-13-10-14(7-6-12(13)2)18-15-11-16(22)20(17(23)19-15)8-4-5-9-21/h6-7,10-11,18,21H,3-5,8-9H2,1-2H3,(H,19,23)
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>1.01E+6>-4.25n/an/an/an/an/a7.537



Microbiotix



Assay Description
Reaction velocities were determined at each dGTP concentration and used to create double reciprocal plots of velocity versus dGTP concentration. The ...

Antimicrob Agents Chemother 51: 119-27 (2007)


Article DOI: 10.1128/AAC.01311-05
BindingDB Entry DOI: 10.7270/Q2988599
More data for this
Ligand-Target Pair
DNA polymerase III subunit alpha


(Escherichia coli)		BDBM21686
PNG
(3-(4-hydroxybutyl)-6-(3-ethyl-4-methylanilino)urac...)
Show SMILES CCc1cc(Nc2cc(=O)n(CCCCO)c(=O)[nH]2)ccc1C
Show InChI InChI=1S/C17H23N3O3/c1-3-13-10-14(7-6-12(13)2)18-15-11-16(22)20(17(23)19-15)8-4-5-9-21/h6-7,10-11,18,21H,3-5,8-9H2,1-2H3,(H,19,23)
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>1.01E+6>-4.15n/an/an/an/an/a7.530



Microbiotix



Assay Description
Reaction velocities were determined at each dGTP concentration and used to create double reciprocal plots of velocity versus dGTP concentration. The ...

Antimicrob Agents Chemother 51: 119-27 (2007)


Article DOI: 10.1128/AAC.01311-05
BindingDB Entry DOI: 10.7270/Q2988599
More data for this
Ligand-Target Pair
Envelope glycoprotein


(REBOV)		BDBM574780
PNG
(US11459308, Compound 3729)
Show SMILES CN1CCN(CC1)c1cc(NC(c2ccccc2)c2ccccc2)c(cc1C)[N+]([O-])=O
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n/an/a<100n/an/an/an/an/an/a


TBA

Assay Description
Recombinant vesicular stomatitis viruses (VSVs) (serotype Indiana) expressing eGFP and EBOV, SUDV, or BDBV GP in place of VSV G, as well as those exp...

Citation and Details

BindingDB Entry DOI: 10.7270/Q28G8PXB
More data for this
Ligand-Target Pair
Envelope glycoprotein


(REBOV)		BDBM574776
PNG
(US11459308, Compound 3700)
Show SMILES [O-][N+](=O)c1ccc(cc1NC(c1ccccc1)c1ccccc1)N1CCCOCC1
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TBA

Assay Description
Recombinant vesicular stomatitis viruses (VSVs) (serotype Indiana) expressing eGFP and EBOV, SUDV, or BDBV GP in place of VSV G, as well as those exp...

Citation and Details

BindingDB Entry DOI: 10.7270/Q28G8PXB
More data for this
Ligand-Target Pair
Envelope glycoprotein


(REBOV)		BDBM574777
PNG
(US11459308, Compound 3748)
Show SMILES CN(C)C1CCN(CC1)c1ccc(c(NC(c2ccccc2)c2ccccc2)c1)[N+]([O-])=O
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n/an/a 250n/an/an/an/an/an/a


TBA

Assay Description
Recombinant vesicular stomatitis viruses (VSVs) (serotype Indiana) expressing eGFP and EBOV, SUDV, or BDBV GP in place of VSV G, as well as those exp...

Citation and Details

BindingDB Entry DOI: 10.7270/Q28G8PXB
More data for this
Ligand-Target Pair
Envelope glycoprotein


(REBOV)		BDBM574786
PNG
(US11459308, Compound 4336)
Show SMILES CC(C)N(CCNc1ccc(c(NC(c2ccccc2)c2ccccc2)c1)[N+]([O-])=O)C(C)C
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n/an/a 390n/an/an/an/an/an/a


TBA

Assay Description
Recombinant vesicular stomatitis viruses (VSVs) (serotype Indiana) expressing eGFP and EBOV, SUDV, or BDBV GP in place of VSV G, as well as those exp...

Citation and Details

BindingDB Entry DOI: 10.7270/Q28G8PXB
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)		BDBM23274
PNG
((2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamid...)
Show SMILES ONC(=O)\C=C\c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C9H7Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1-5,14H,(H,12,13)/b4-2+
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n/an/a 410n/an/an/an/an/an/a



Microbiotix Inc

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum toxin BoNT/A light chain

J Med Chem 53: 2264-76 (2010)


Article DOI: 10.1021/jm901852f
BindingDB Entry DOI: 10.7270/Q2HQ40V7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Envelope glycoprotein


(ZEBOV)		BDBM574785
PNG
(US11459308, Compound 4335)
Show SMILES CN(C)CCCNc1ccc(c(NC(c2ccccc2)c2ccccc2)c1)[N+]([O-])=O
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n/an/a 480n/an/an/an/an/an/a


TBA

Assay Description
The authentic filoviruses Ebola virus/H. sapiens-tc/COD/1995/Kikwit-9510621 (EBOV/Kik-9510621; ‘EBOV-Zaire 1995’) (Jahrling et al., J. Infect. Dis., ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q28G8PXB
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)		BDBM50308030
PNG
(5-chloro-7-((4-ethoxyphenyl)(pyridin-3-ylamino)met...)
Show SMILES CCOc1ccc(cc1)C(Nc1cccnc1)c1cc(Cl)c2cccnc2c1O
Show InChI InChI=1S/C23H20ClN3O2/c1-2-29-17-9-7-15(8-10-17)21(27-16-5-3-11-25-14-16)19-13-20(24)18-6-4-12-26-22(18)23(19)28/h3-14,21,27-28H,2H2,1H3
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n/an/a 500n/an/an/an/an/an/a



Microbiotix Inc

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum toxin BoNT/A light chain

J Med Chem 53: 2264-76 (2010)


Article DOI: 10.1021/jm901852f
BindingDB Entry DOI: 10.7270/Q2HQ40V7
More data for this
Ligand-Target Pair
Envelope glycoprotein


(ZEBOV)		BDBM574823
PNG
(US11459308, Compound 4212)
Show SMILES CN1CCN(CC1)c1ccc2ncn(c2c1)C(C)(C)c1ccccc1
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n/an/a 530n/an/an/an/an/an/a


TBA

Assay Description
The authentic filoviruses Ebola virus/H. sapiens-tc/COD/1995/Kikwit-9510621 (EBOV/Kik-9510621; ‘EBOV-Zaire 1995’) (Jahrling et al., J. Infect. Dis., ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q28G8PXB
More data for this
Ligand-Target Pair
Envelope glycoprotein


(REBOV)		BDBM574769
PNG
(US11459308, Compound 3574)
Show SMILES [O-][N+](=O)c1ccc(cc1NC(c1ccccc1)c1ccccc1)N1CCN(Cc2ccco2)CC1
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n/an/a 560n/an/an/an/an/an/a


TBA

Assay Description
Recombinant vesicular stomatitis viruses (VSVs) (serotype Indiana) expressing eGFP and EBOV, SUDV, or BDBV GP in place of VSV G, as well as those exp...

Citation and Details

BindingDB Entry DOI: 10.7270/Q28G8PXB
More data for this
Ligand-Target Pair
Envelope glycoprotein


(ZEBOV)		BDBM574786
PNG
(US11459308, Compound 4336)
Show SMILES CC(C)N(CCNc1ccc(c(NC(c2ccccc2)c2ccccc2)c1)[N+]([O-])=O)C(C)C
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TBA

Assay Description
The authentic filoviruses Ebola virus/H. sapiens-tc/COD/1995/Kikwit-9510621 (EBOV/Kik-9510621; ‘EBOV-Zaire 1995’) (Jahrling et al., J. Infect. Dis., ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q28G8PXB
More data for this
Ligand-Target Pair
Envelope glycoprotein


(REBOV)		BDBM574778
PNG
(US11459308, Compound 3747)
Show SMILES CC(C)(C)N1CCCN(CC1)c1ccc(c(NC(c2ccccc2)c2ccccc2)c1)[N+]([O-])=O
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n/an/a 580n/an/an/an/an/an/a


TBA

Assay Description
Recombinant vesicular stomatitis viruses (VSVs) (serotype Indiana) expressing eGFP and EBOV, SUDV, or BDBV GP in place of VSV G, as well as those exp...

Citation and Details

BindingDB Entry DOI: 10.7270/Q28G8PXB
More data for this
Ligand-Target Pair
Envelope glycoprotein


(REBOV)		BDBM574755
PNG
(US11459308, Compound 3610)
Show SMILES [O-][N+](=O)c1ccc(cc1NC(c1ccccc1)c1ccccc1)N1CCN(Cc2ccc(cc2)N=[N+]=[N-])CC1
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n/an/a 600n/an/an/an/an/an/a


TBA

Assay Description
Recombinant vesicular stomatitis viruses (VSVs) (serotype Indiana) expressing eGFP and EBOV, SUDV, or BDBV GP in place of VSV G, as well as those exp...

Citation and Details

BindingDB Entry DOI: 10.7270/Q28G8PXB
More data for this
Ligand-Target Pair
Envelope glycoprotein


(ZEBOV)		BDBM574755
PNG
(US11459308, Compound 3610)
Show SMILES [O-][N+](=O)c1ccc(cc1NC(c1ccccc1)c1ccccc1)N1CCN(Cc2ccc(cc2)N=[N+]=[N-])CC1
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TBA

Assay Description
The authentic filoviruses Ebola virus/H. sapiens-tc/COD/1995/Kikwit-9510621 (EBOV/Kik-9510621; ‘EBOV-Zaire 1995’) (Jahrling et al., J. Infect. Dis., ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q28G8PXB
More data for this
Ligand-Target Pair
Envelope glycoprotein


(ZEBOV)		BDBM574757
PNG
(US11459308, Compound 3612)
Show SMILES [O-][N+](=O)c1ccc(cc1NC(c1ccccc1)c1ccccc1)N1CCN(CC2CC2)CC1
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TBA

Assay Description
The authentic filoviruses Ebola virus/H. sapiens-tc/COD/1995/Kikwit-9510621 (EBOV/Kik-9510621; ‘EBOV-Zaire 1995’) (Jahrling et al., J. Infect. Dis., ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q28G8PXB
More data for this
Ligand-Target Pair
Envelope glycoprotein


(ZEBOV)		BDBM574777
PNG
(US11459308, Compound 3748)
Show SMILES CN(C)C1CCN(CC1)c1ccc(c(NC(c2ccccc2)c2ccccc2)c1)[N+]([O-])=O
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TBA

Assay Description
The authentic filoviruses Ebola virus/H. sapiens-tc/COD/1995/Kikwit-9510621 (EBOV/Kik-9510621; ‘EBOV-Zaire 1995’) (Jahrling et al., J. Infect. Dis., ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q28G8PXB
More data for this
Ligand-Target Pair
Envelope glycoprotein


(REBOV)		BDBM574783
PNG
(US11459308, Compound 3749)
Show SMILES CN1CCN(CC1CO)c1ccc(c(NC(c2ccccc2)c2ccccc2)c1)[N+]([O-])=O
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TBA

Assay Description
Recombinant vesicular stomatitis viruses (VSVs) (serotype Indiana) expressing eGFP and EBOV, SUDV, or BDBV GP in place of VSV G, as well as those exp...

Citation and Details

BindingDB Entry DOI: 10.7270/Q28G8PXB
More data for this
Ligand-Target Pair
Replicative DNA helicase


(Staphylococcus aureus)		BDBM50295892
PNG
((Z)-5-(4-hydroxy-3,5-dimethoxybenzylidene)-3-(4-ni...)
Show SMILES COc1cc(\C=C2/SC(=S)N(C2=O)c2ccc(cc2)[N+]([O-])=O)cc(OC)c1O
Show InChI InChI=1S/C18H14N2O6S2/c1-25-13-7-10(8-14(26-2)16(13)21)9-15-17(22)19(18(27)28-15)11-3-5-12(6-4-11)20(23)24/h3-9,21H,1-2H3/b15-9-
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n/an/a 700n/an/an/an/an/an/a



Microbiotix, Inc

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus Smith DNA helicase DnaC assessed as strand unwinding after 30 mins by FRET assay

Bioorg Med Chem 17: 4466-76 (2009)


Article DOI: 10.1016/j.bmc.2009.05.014
BindingDB Entry DOI: 10.7270/Q22F7NGH
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM50444728
PNG
(CHEMBL3098990)
Show SMILES COc1ccccc1CCC(=O)Nc1ccc2nc(C)cc(N)c2c1
Show InChI InChI=1S/C20H21N3O2/c1-13-11-17(21)16-12-15(8-9-18(16)22-13)23-20(24)10-7-14-5-3-4-6-19(14)25-2/h3-6,8-9,11-12H,7,10H2,1-2H3,(H2,21,22)(H,23,24)
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n/an/a 729n/an/an/an/an/an/a



Microbiotix, Inc.

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Bacillus anthracis lethal factor using 6.25 uM MCA-KKVYPYPME[dnp]K amide as substrate after 30 mins by Eadie-Hofstee pl...

Bioorg Med Chem 22: 419-34 (2013)


Article DOI: 10.1016/j.bmc.2013.11.009
BindingDB Entry DOI: 10.7270/Q2QV3NZ9
More data for this
Ligand-Target Pair
Envelope glycoprotein


(ZEBOV)		BDBM574754
PNG
(US11459308, Compound 3588)
Show SMILES [O-][N+](=O)c1ccc(cc1NC(c1ccccc1)c1ccccc1)N1CCN(CC1)C1CCC1
PDB

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TBA

Assay Description
The authentic filoviruses Ebola virus/H. sapiens-tc/COD/1995/Kikwit-9510621 (EBOV/Kik-9510621; ‘EBOV-Zaire 1995’) (Jahrling et al., J. Infect. Dis., ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q28G8PXB
More data for this
Ligand-Target Pair
Envelope glycoprotein


(ZEBOV)		BDBM574751
PNG
(US11459308, Compound 3625)
Show SMILES CN1CCN(CC1)c1ccc(c(NC(c2ccccc2)c2ccccc2C)c1)[N+]([O-])=O
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n/an/a 780n/an/an/an/an/an/a


TBA

Assay Description
The authentic filoviruses Ebola virus/H. sapiens-tc/COD/1995/Kikwit-9510621 (EBOV/Kik-9510621; ‘EBOV-Zaire 1995’) (Jahrling et al., J. Infect. Dis., ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q28G8PXB
More data for this
Ligand-Target Pair
Envelope glycoprotein


(REBOV)		BDBM574785
PNG
(US11459308, Compound 4335)
Show SMILES CN(C)CCCNc1ccc(c(NC(c2ccccc2)c2ccccc2)c1)[N+]([O-])=O
PDB
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n/an/a 790n/an/an/an/an/an/a


TBA

Assay Description
Recombinant vesicular stomatitis viruses (VSVs) (serotype Indiana) expressing eGFP and EBOV, SUDV, or BDBV GP in place of VSV G, as well as those exp...

Citation and Details

BindingDB Entry DOI: 10.7270/Q28G8PXB
More data for this
Ligand-Target Pair
Envelope glycoprotein


(REBOV)		BDBM574795
PNG
(US11459308, Compound 3540)
Show SMILES CN1CCN(CC1)c1cc(NC(c2ccccc2)c2ccccc2)cc(c1)C(F)(F)F
PDB
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n/an/a 800n/an/an/an/an/an/a


TBA

Assay Description
Recombinant vesicular stomatitis viruses (VSVs) (serotype Indiana) expressing eGFP and EBOV, SUDV, or BDBV GP in place of VSV G, as well as those exp...

Citation and Details

BindingDB Entry DOI: 10.7270/Q28G8PXB
More data for this
Ligand-Target Pair
Envelope glycoprotein


(REBOV)		BDBM574757
PNG
(US11459308, Compound 3612)
Show SMILES [O-][N+](=O)c1ccc(cc1NC(c1ccccc1)c1ccccc1)N1CCN(CC2CC2)CC1
PDB
MMDB

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n/an/a 800n/an/an/an/an/an/a


TBA

Assay Description
Recombinant vesicular stomatitis viruses (VSVs) (serotype Indiana) expressing eGFP and EBOV, SUDV, or BDBV GP in place of VSV G, as well as those exp...

Citation and Details

BindingDB Entry DOI: 10.7270/Q28G8PXB
More data for this
Ligand-Target Pair
Envelope glycoprotein


(ZEBOV)		BDBM574784
PNG
(US11459308, Compound 4329 | US11459308, Compound 4...)
Show SMILES CN(C)CCNc1ccc(c(NC(c2ccccc2)c2ccccc2)c1)[N+]([O-])=O
PDB

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n/an/a 820n/an/an/an/an/an/a


TBA

Assay Description
The authentic filoviruses Ebola virus/H. sapiens-tc/COD/1995/Kikwit-9510621 (EBOV/Kik-9510621; ‘EBOV-Zaire 1995’) (Jahrling et al., J. Infect. Dis., ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q28G8PXB
More data for this
Ligand-Target Pair
Envelope glycoprotein


(REBOV)		BDBM574752
PNG
(US11459308, Compound 3589)
Show SMILES [O-][N+](=O)c1ccc(cc1NC(c1ccccc1)c1ccccc1)N1CCN(CC1)C1Cc2ccccc2C1
PDB
MMDB

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n/an/a 830n/an/an/an/an/an/a


TBA

Assay Description
Recombinant vesicular stomatitis viruses (VSVs) (serotype Indiana) expressing eGFP and EBOV, SUDV, or BDBV GP in place of VSV G, as well as those exp...

Citation and Details

BindingDB Entry DOI: 10.7270/Q28G8PXB
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM50444728
PNG
(CHEMBL3098990)
Show SMILES COc1ccccc1CCC(=O)Nc1ccc2nc(C)cc(N)c2c1
Show InChI InChI=1S/C20H21N3O2/c1-13-11-17(21)16-12-15(8-9-18(16)22-13)23-20(24)10-7-14-5-3-4-6-19(14)25-2/h3-6,8-9,11-12H,7,10H2,1-2H3,(H2,21,22)(H,23,24)
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n/an/a 841n/an/an/an/an/an/a



Microbiotix, Inc.

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Bacillus anthracis lethal factor using 12.5 uM MCA-KKVYPYPME[dnp]K amide as substrate after 30 mins by Eadie-Hofstee pl...

Bioorg Med Chem 22: 419-34 (2013)


Article DOI: 10.1016/j.bmc.2013.11.009
BindingDB Entry DOI: 10.7270/Q2QV3NZ9
More data for this
Ligand-Target Pair
Envelope glycoprotein


(REBOV)		BDBM574807
PNG
(US11459308, Compound 3643)
Show SMILES CN1CCN(CC1)c1ccc(c(NC(c2ccccc2)c2ccc(Cl)cc2)c1)[N+]([O-])=O
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n/an/a 850n/an/an/an/an/an/a


TBA

Assay Description
Recombinant vesicular stomatitis viruses (VSVs) (serotype Indiana) expressing eGFP and EBOV, SUDV, or BDBV GP in place of VSV G, as well as those exp...

Citation and Details

BindingDB Entry DOI: 10.7270/Q28G8PXB
More data for this
Ligand-Target Pair
Envelope glycoprotein


(REBOV)		BDBM574751
PNG
(US11459308, Compound 3625)
Show SMILES CN1CCN(CC1)c1ccc(c(NC(c2ccccc2)c2ccccc2C)c1)[N+]([O-])=O
PDB
MMDB

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n/an/a 850n/an/an/an/an/an/a


TBA

Assay Description
Recombinant vesicular stomatitis viruses (VSVs) (serotype Indiana) expressing eGFP and EBOV, SUDV, or BDBV GP in place of VSV G, as well as those exp...

Citation and Details

BindingDB Entry DOI: 10.7270/Q28G8PXB
More data for this
Ligand-Target Pair
Envelope glycoprotein


(ZEBOV)		BDBM574795
PNG
(US11459308, Compound 3540)
Show SMILES CN1CCN(CC1)c1cc(NC(c2ccccc2)c2ccccc2)cc(c1)C(F)(F)F
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 900n/an/an/an/an/an/a


TBA

Assay Description
The authentic filoviruses Ebola virus/H. sapiens-tc/COD/1995/Kikwit-9510621 (EBOV/Kik-9510621; ‘EBOV-Zaire 1995’) (Jahrling et al., J. Infect. Dis., ...

Citation and Details

BindingDB Entry DOI: 10.7270/Q28G8PXB
More data for this
Ligand-Target Pair
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