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BDBM50444748 AMINOQUINURIDE::Aminoquinuride

SMILES: Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1

InChI Key: InChIKey=HOUSDILKOJMENG-UHFFFAOYSA-N

Data: 1 KI  3 IC50  1 EC50

PDB links: 2 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50444748   
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)
BDBM50444748
PNG
(AMINOQUINURIDE | 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)
Antrax lethal toxin


(Bacillus anthracis)
BDBM50444748
PNG
(AMINOQUINURIDE | 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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n/an/a 3.20E+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
3D
3D Structure (crystal)
Myeloperoxidase (MPO)


(Homo sapiens (Human))
BDBM50444748
PNG
(AMINOQUINURIDE | 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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n/an/an/an/a 0n/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for the induction of nonspecific myeloperoxidase (MPO) release


J Med Chem 35: 252-8 (1992)


Article DOI: 10.1021/jm00080a008
More data for this
Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor


(Homo sapiens (Human))
BDBM50444748
PNG
(AMINOQUINURIDE | 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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n/an/a 3.30n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Ability to inhibit binding of radiolabeled C5a anaphylatoxin to intact membrane bound receptor from human neutrophils.


J Med Chem 35: 252-8 (1992)


Article DOI: 10.1021/jm00080a008
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50444748
PNG
(AMINOQUINURIDE | 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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n/an/a 7.20E+3n/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