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BDBM50398483 CHEMBL2179141

SMILES: Oc1ccccc1\C=N\c1ccc(Cc2ccc(\N=C\c3ccccc3O)c(O)c2)cc1O

InChI Key: InChIKey=MEPWBBDBUKHMRO-LPHFKDDMSA-N

Data: 4 EC50

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 4 hits for monomerid = 50398483   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Protective antigen


(Bacillus anthracis)
BDBM50398483
PNG
(CHEMBL2179141)
Show SMILES Oc1ccccc1\C=N\c1ccc(Cc2ccc(\N=C\c3ccccc3O)c(O)c2)cc1O
Show InChI InChI=1S/C27H22N2O4/c30-24-7-3-1-5-20(24)16-28-22-11-9-18(14-26(22)32)13-19-10-12-23(27(33)15-19)29-17-21-6-2-4-8-25(21)31/h1-12,14-17,30-33H,13H2/b28-16+,29-17+
PDB
MMDB

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PC cid
PC sid
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Article
PubMed
n/an/an/an/a 1.00E+3n/an/an/an/a



National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease activated Bacillus anthracis Protective antigen-mediated cytotoxicity in HT1080 cells compound co-treated for 5 ...


J Med Chem 55: 7998-8006 (2012)


Article DOI: 10.1021/jm300804e
BindingDB Entry DOI: 10.7270/Q2ZP4786
More data for this
Ligand-Target Pair
Protective antigen


(Bacillus anthracis)
BDBM50398483
PNG
(CHEMBL2179141)
Show SMILES Oc1ccccc1\C=N\c1ccc(Cc2ccc(\N=C\c3ccccc3O)c(O)c2)cc1O
Show InChI InChI=1S/C27H22N2O4/c30-24-7-3-1-5-20(24)16-28-22-11-9-18(14-26(22)32)13-19-10-12-23(27(33)15-19)29-17-21-6-2-4-8-25(21)31/h1-12,14-17,30-33H,13H2/b28-16+,29-17+
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PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 3.00E+3n/an/an/an/a



National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Protective antigen-mediated cytotoxicity in RAW264.7 cells compound co-treated for 5 hrs with antigen by MTT assay i...


J Med Chem 55: 7998-8006 (2012)


Article DOI: 10.1021/jm300804e
BindingDB Entry DOI: 10.7270/Q2ZP4786
More data for this
Ligand-Target Pair
Protective antigen


(Bacillus anthracis)
BDBM50398483
PNG
(CHEMBL2179141)
Show SMILES Oc1ccccc1\C=N\c1ccc(Cc2ccc(\N=C\c3ccccc3O)c(O)c2)cc1O
Show InChI InChI=1S/C27H22N2O4/c30-24-7-3-1-5-20(24)16-28-22-11-9-18(14-26(22)32)13-19-10-12-23(27(33)15-19)29-17-21-6-2-4-8-25(21)31/h1-12,14-17,30-33H,13H2/b28-16+,29-17+
PDB
MMDB

Reactome pathway
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 1.00E+3n/an/an/an/a



National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Protective antigen-mediated cytotoxicity in RAW264.7 cells compound co-treated for 5 hrs with antigen measured after...


J Med Chem 55: 7998-8006 (2012)


Article DOI: 10.1021/jm300804e
BindingDB Entry DOI: 10.7270/Q2ZP4786
More data for this
Ligand-Target Pair
Protective antigen


(Bacillus anthracis)
BDBM50398483
PNG
(CHEMBL2179141)
Show SMILES Oc1ccccc1\C=N\c1ccc(Cc2ccc(\N=C\c3ccccc3O)c(O)c2)cc1O
Show InChI InChI=1S/C27H22N2O4/c30-24-7-3-1-5-20(24)16-28-22-11-9-18(14-26(22)32)13-19-10-12-23(27(33)15-19)29-17-21-6-2-4-8-25(21)31/h1-12,14-17,30-33H,13H2/b28-16+,29-17+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 1.00E+3n/an/an/an/a



National Institute of Allergy and Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis Protective antigen-mediated cytotoxicity in HT1080 cells compound co-treated for 5 hrs with antigen measured after 4...


J Med Chem 55: 7998-8006 (2012)


Article DOI: 10.1021/jm300804e
BindingDB Entry DOI: 10.7270/Q2ZP4786
More data for this
Ligand-Target Pair