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7 similar compounds to monomer 50444729

Compile data set for download or QSAR
Wt: 333.4
BDBM50193614
Wt: 323.3
BDBM50444710
Wt: 319.4
BDBM50444712
Wt: 339.8
BDBM50444713
Wt: 335.3
BDBM50444717
Wt: 335.3
BDBM50444718
Wt: 335.3
BDBM50444728

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 20 hits for monomerid = 50193614,50444710,50444712,50444713,50444717,50444718,50444728   
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
Antrax lethal toxin


(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
Antrax lethal toxin


(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
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50444713
PNG
(CHEMBL3099005)
Show SMILES Cc1cc(N)c2cc(NC(=O)CCc3ccccc3Cl)ccc2n1
Show InChI InChI=1S/C19H18ClN3O/c1-12-10-17(21)15-11-14(7-8-18(15)22-12)23-19(24)9-6-13-4-2-3-5-16(13)20/h2-5,7-8,10-11H,6,9H2,1H3,(H2,21,22)(H,23,24)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Microbiotix, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET 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)
BDBM50444717
PNG
(CHEMBL3099001)
Show SMILES COc1cccc(CCC(=O)Nc2ccc3nc(C)cc(N)c3c2)c1
Show InChI InChI=1S/C20H21N3O2/c1-13-10-18(21)17-12-15(7-8-19(17)22-13)23-20(24)9-6-14-4-3-5-16(11-14)25-2/h3-5,7-8,10-12H,6,9H2,1-2H3,(H2,21,22)(H,23,24)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Microbiotix, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET 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)
BDBM50444718
PNG
(CHEMBL3099000)
Show SMILES COc1ccc(CCC(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
Show InChI InChI=1S/C20H21N3O2/c1-13-11-18(21)17-12-15(6-9-19(17)22-13)23-20(24)10-5-14-3-7-16(25-2)8-4-14/h3-4,6-9,11-12H,5,10H2,1-2H3,(H2,21,22)(H,23,24)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Microbiotix, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET 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)
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>1.00E+5n/an/an/an/an/an/a



Microbiotix, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET 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
Antrax lethal toxin


(Bacillus anthracis)
BDBM50444710
PNG
(CHEMBL3099008)
Show SMILES Cc1cc(N)c2cc(NC(=O)CCc3ccc(F)cc3)ccc2n1
Show InChI InChI=1S/C19H18FN3O/c1-12-10-17(21)16-11-15(7-8-18(16)22-12)23-19(24)9-4-13-2-5-14(20)6-3-13/h2-3,5-8,10-11H,4,9H2,1H3,(H2,21,22)(H,23,24)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Microbiotix, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader 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
Antrax lethal toxin


(Bacillus anthracis)
BDBM50444712
PNG
(CHEMBL3099006)
Show SMILES Cc1cc(N)c2cc(NC(=O)CCc3ccccc3C)ccc2n1
Show InChI InChI=1S/C20H21N3O/c1-13-5-3-4-6-15(13)7-10-20(24)23-16-8-9-19-17(12-16)18(21)11-14(2)22-19/h3-6,8-9,11-12H,7,10H2,1-2H3,(H2,21,22)(H,23,24)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Microbiotix, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader 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
Antrax lethal toxin


(Bacillus anthracis)
BDBM50444713
PNG
(CHEMBL3099005)
Show SMILES Cc1cc(N)c2cc(NC(=O)CCc3ccccc3Cl)ccc2n1
Show InChI InChI=1S/C19H18ClN3O/c1-12-10-17(21)15-11-14(7-8-18(15)22-12)23-19(24)9-6-13-4-2-3-5-16(13)20/h2-5,7-8,10-11H,6,9H2,1H3,(H2,21,22)(H,23,24)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Microbiotix, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader 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
Antrax lethal toxin


(Bacillus anthracis)
BDBM50444717
PNG
(CHEMBL3099001)
Show SMILES COc1cccc(CCC(=O)Nc2ccc3nc(C)cc(N)c3c2)c1
Show InChI InChI=1S/C20H21N3O2/c1-13-10-18(21)17-12-15(7-8-19(17)22-13)23-20(24)9-6-14-4-3-5-16(11-14)25-2/h3-5,7-8,10-12H,6,9H2,1-2H3,(H2,21,22)(H,23,24)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Microbiotix, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader 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
Antrax lethal toxin


(Bacillus anthracis)
BDBM50444718
PNG
(CHEMBL3099000)
Show SMILES COc1ccc(CCC(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
Show InChI InChI=1S/C20H21N3O2/c1-13-11-18(21)17-12-15(6-9-19(17)22-13)23-20(24)10-5-14-3-7-16(25-2)8-4-14/h3-4,6-9,11-12H,5,10H2,1-2H3,(H2,21,22)(H,23,24)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Microbiotix, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader 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
Antrax lethal toxin


(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 1.22E+3n/an/an/an/an/an/a



Microbiotix, Inc.

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Bacillus anthracis lethal factor using 100 uM MCA-KKVYPYPME[dnp]K amide as substrate after 30 mins by Eadie-Hofstee plo...


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
Antrax lethal toxin


(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 1.10E+3n/an/an/an/an/an/a



Microbiotix, Inc.

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Bacillus anthracis lethal factor using 50 uM MCA-KKVYPYPME[dnp]K amide as substrate after 30 mins by Eadie-Hofstee plot...


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
Antrax lethal toxin


(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 952n/an/an/an/an/an/a



Microbiotix, Inc.

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Bacillus anthracis lethal factor using 25 uM MCA-KKVYPYPME[dnp]K amide as substrate after 30 mins by Eadie-Hofstee plot...


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
Antrax lethal toxin


(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
Antrax lethal toxin


(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
Antrax lethal toxin


(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 3.00E+3n/an/an/an/an/an/a



Microbiotix, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader 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
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50444712
PNG
(CHEMBL3099006)
Show SMILES Cc1cc(N)c2cc(NC(=O)CCc3ccccc3C)ccc2n1
Show InChI InChI=1S/C20H21N3O/c1-13-5-3-4-6-15(13)7-10-20(24)23-16-8-9-19-17(12-16)18(21)11-14(2)22-19/h3-6,8-9,11-12H,7,10H2,1-2H3,(H2,21,22)(H,23,24)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Microbiotix, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET 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
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50193614
PNG
(CHEMBL215955 | N-(4-amino-2-propylquinolin-6-yl)-3...)
Show SMILES CCCc1cc(N)c2cc(NC(=O)CCc3ccccc3)ccc2n1
Show InChI InChI=1S/C21H23N3O/c1-2-6-16-14-19(22)18-13-17(10-11-20(18)23-16)24-21(25)12-9-15-7-4-3-5-8-15/h3-5,7-8,10-11,13-14H,2,6,9,12H2,1H3,(H2,22,23)(H,24,25)
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UniChem

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PubMed
n/an/a 8.30E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of 125I-[Phe13,Tyr19]-MCH from human MCH-R1


Bioorg Med Chem Lett 16: 5275-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.008
BindingDB Entry DOI: 10.7270/Q26T0M8S
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50444710
PNG
(CHEMBL3099008)
Show SMILES Cc1cc(N)c2cc(NC(=O)CCc3ccc(F)cc3)ccc2n1
Show InChI InChI=1S/C19H18FN3O/c1-12-10-17(21)16-11-15(7-8-18(16)22-12)23-19(24)9-4-13-2-5-14(20)6-3-13/h2-3,5-8,10-11H,4,9H2,1H3,(H2,21,22)(H,23,24)
PDB
MMDB

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UniChem

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PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Microbiotix, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET 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