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BDBM60996 5-[(3-carboxy-4-hydroxy-phenyl)-(3-carboxy-4-keto-cyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxy-benzoic acid::5-[(3-carboxy-4-hydroxyphenyl)-(3-carboxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-2-hydroxybenzoic acid::5-[(3-carboxy-4-hydroxyphenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzoic acid::5-[(3-carboxy-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)-(3-carboxy-4-oxidanyl-phenyl)methyl]-2-oxidanyl-benzoic acid::Aurintricarboxylic acid::MLS002153482::SMR000326731::cid_2259

SMILES: [#8]-[#6](=O)-[#6]-1=[#6]\[#6](-[#6]=[#6]-[#6]-1=O)=[#6](\c1ccc(-[#8])c(c1)-[#6](-[#8])=O)-c1ccc(-[#8])c(c1)-[#6](-[#8])=O

InChI Key: InChIKey=GIXWDMTZECRIJT-UHFFFAOYSA-N

Data: 10 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 10 hits for monomerid = 60996   
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
Cruzipain


(Trypanosoma cruzi)
BDBM60996
PNG
(5-[(3-carboxy-4-hydroxy-phenyl)-(3-carboxy-4-keto-...)
Show SMILES OC(=O)C1=CC(C=CC1=O)=C(c1ccc(O)c(c1)C(O)=O)c1ccc(O)c(c1)C(O)=O
Show InChI InChI=1S/C22H14O9/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31)
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n/an/a 2.80E+4n/an/an/an/an/an/a



University of California San Francisco

Curated by ChEMBL


Assay Description
Inhibition of cruzain in presence of 0.01% Triton X-100


J Med Chem 51: 2502-11 (2008)


Article DOI: 10.1021/jm701500e
BindingDB Entry DOI: 10.7270/Q23R0TQG
More data for this
Ligand-Target Pair
DNA-3-methyladenine glycosylase


(Homo sapiens (Human))
BDBM60996
PNG
(5-[(3-carboxy-4-hydroxy-phenyl)-(3-carboxy-4-keto-...)
Show SMILES OC(=O)C1=CC(C=CC1=O)=C(c1ccc(O)c(c1)C(O)=O)c1ccc(O)c(c1)C(O)=O
Show InChI InChI=1S/C22H14O9/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31)
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n/an/a 200n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of human purified MPG pre-incubated with compound for 10 mins followed by addition of 1,N6 ethenoadenine containing 32P-labeled duplex oli...


Bioorg Med Chem 23: 1102-11 (2015)


Article DOI: 10.1016/j.bmc.2014.12.067
BindingDB Entry DOI: 10.7270/Q2M32XHW
More data for this
Ligand-Target Pair
cysteine protease ATG4B isoform a


(Homo sapiens (Human))
BDBM60996
PNG
(5-[(3-carboxy-4-hydroxy-phenyl)-(3-carboxy-4-keto-...)
Show SMILES OC(=O)C1=CC(C=CC1=O)=C(c1ccc(O)c(c1)C(O)=O)c1ccc(O)c(c1)C(O)=O
Show InChI InChI=1S/C22H14O9/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31)
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n/an/a 1.30E+3n/an/an/an/an/an/a



University of Antwerp

Curated by ChEMBL


Assay Description
Inhibition of Atg4B (unknown origin) using YFP-LC3B-EmGFP as substrate after 40 mins by FRET-based assay


Eur J Med Chem 123: 631-638 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.073
BindingDB Entry DOI: 10.7270/Q2FT8P1P
More data for this
Ligand-Target Pair
cysteine protease ATG4B isoform a


(Homo sapiens (Human))
BDBM60996
PNG
(5-[(3-carboxy-4-hydroxy-phenyl)-(3-carboxy-4-keto-...)
Show SMILES OC(=O)C1=CC(C=CC1=O)=C(c1ccc(O)c(c1)C(O)=O)c1ccc(O)c(c1)C(O)=O
Show InChI InChI=1S/C22H14O9/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31)
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n/an/a 3.80E+4n/an/an/an/an/an/a



University of Antwerp

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged Atg4B expressed in Escherichia coli using LC3B-GST as substrate after 6 mins by SDS-PAGE assay


Eur J Med Chem 123: 631-638 (2016)


Article DOI: 10.1016/j.ejmech.2016.07.073
BindingDB Entry DOI: 10.7270/Q2FT8P1P
More data for this
Ligand-Target Pair
Apurinic-apyrimidinic endonuclease 1 (APE-1)


(Homo sapiens (Human))
BDBM60996
PNG
(5-[(3-carboxy-4-hydroxy-phenyl)-(3-carboxy-4-keto-...)
Show SMILES OC(=O)C1=CC(C=CC1=O)=C(c1ccc(O)c(c1)C(O)=O)c1ccc(O)c(c1)C(O)=O
Show InChI InChI=1S/C22H14O9/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31)
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n/an/a 55n/an/an/an/an/an/a



Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human APE1 preincubated for 15 mins followed by substrate addition by HTS assay


Bioorg Med Chem 25: 2531-2544 (2017)

More data for this
Ligand-Target Pair
DNA polymerase eta


(Homo sapiens (Human))
BDBM60996
PNG
(5-[(3-carboxy-4-hydroxy-phenyl)-(3-carboxy-4-keto-...)
Show SMILES OC(=O)C1=CC(C=CC1=O)=C(c1ccc(O)c(c1)C(O)=O)c1ccc(O)c(c1)C(O)=O
Show InChI InChI=1S/C22H14O9/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31)
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n/an/a 75n/an/an/an/an/an/a



University of Connecticut Health Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNA polymerase eta expressed in Baculovirus expression system using TAMRA/BHQ-2-labeled primer/template measured at 2...


J Med Chem 59: 9321-9336 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00596
BindingDB Entry DOI: 10.7270/Q2ZC84TJ
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM60996
PNG
(5-[(3-carboxy-4-hydroxy-phenyl)-(3-carboxy-4-keto-...)
Show SMILES OC(=O)C1=CC(C=CC1=O)=C(c1ccc(O)c(c1)C(O)=O)c1ccc(O)c(c1)C(O)=O
Show InChI InChI=1S/C22H14O9/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31)
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n/an/a 5.30E+4n/an/an/an/an/an/a



University of California San Francisco

Curated by ChEMBL


Assay Description
Inhibition of cruzain


J Med Chem 51: 2502-11 (2008)


Article DOI: 10.1021/jm701500e
BindingDB Entry DOI: 10.7270/Q23R0TQG
More data for this
Ligand-Target Pair
Complement component C9


(Homo sapiens)
BDBM60996
PNG
(5-[(3-carboxy-4-hydroxy-phenyl)-(3-carboxy-4-keto-...)
Show SMILES OC(=O)C1=CC(C=CC1=O)=C(c1ccc(O)c(c1)C(O)=O)c1ccc(O)c(c1)C(O)=O
Show InChI InChI=1S/C22H14O9/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31)
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n/an/a 500n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of C9 binding to C5b678 in zymogen activated human serum assessed as suppression of human erythrocyte lysis after 1 hr by ELISA


J Med Chem 61: 3253-3276 (2018)

More data for this
Ligand-Target Pair
Apurinic-apyrimidinic endonuclease 1 (APE-1)


(Homo sapiens (Human))
BDBM60996
PNG
(5-[(3-carboxy-4-hydroxy-phenyl)-(3-carboxy-4-keto-...)
Show SMILES OC(=O)C1=CC(C=CC1=O)=C(c1ccc(O)c(c1)C(O)=O)c1ccc(O)c(c1)C(O)=O
Show InChI InChI=1S/C22H14O9/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31)
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n/an/a 55n/an/an/an/an/an/a



Russian Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of APE1 (unknown origin)


Bioorg Med Chem 25: 2531-2544 (2017)

More data for this
Ligand-Target Pair
DNA polymerase iota


(Homo sapiens (Human))
BDBM60996
PNG
(5-[(3-carboxy-4-hydroxy-phenyl)-(3-carboxy-4-keto-...)
Show SMILES OC(=O)C1=CC(C=CC1=O)=C(c1ccc(O)c(c1)C(O)=O)c1ccc(O)c(c1)C(O)=O
Show InChI InChI=1S/C22H14O9/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31)
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n/an/a 75n/an/an/an/an/an/a



University of Connecticut Health Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNA polymerase iota expressed in Baculovirus expression system using TAMRA/BHQ-2-labeled primer/template measured at ...


J Med Chem 59: 9321-9336 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00596
BindingDB Entry DOI: 10.7270/Q2ZC84TJ
More data for this
Ligand-Target Pair