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SMILES: Oc1ccc(CCCCCCCCC(=O)c2c(O)cccc2O)cc1O

InChI Key: InChIKey=HCOZRFYGIFMIEX-UHFFFAOYSA-N

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 14 hits for monomerid = 50182491   
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
Sialidase A


(Streptococcus pneumoniae)		BDBM50182491
PNG
(CHEBI:69015 | Malabaricone C)
Show SMILES Oc1ccc(CCCCCCCCC(=O)c2c(O)cccc2O)cc1O
Show InChI InChI=1S/C21H26O5/c22-16-13-12-15(14-20(16)26)8-5-3-1-2-4-6-9-17(23)21-18(24)10-7-11-19(21)25/h7,10-14,22,24-26H,1-6,8-9H2
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 100n/an/an/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Competitive inhibition of Streptococcus pneumoniae sialidase NanA using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid as substrate after 60 mi...

Bioorg Med Chem Lett 27: 3060-3064 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.055
BindingDB Entry DOI: 10.7270/Q2G73H5Z
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50182491
PNG
(CHEBI:69015 | Malabaricone C)
Show SMILES Oc1ccc(CCCCCCCCC(=O)c2c(O)cccc2O)cc1O
Show InChI InChI=1S/C21H26O5/c22-16-13-12-15(14-20(16)26)8-5-3-1-2-4-6-9-17(23)21-18(24)10-7-11-19(21)25/h7,10-14,22,24-26H,1-6,8-9H2
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 5.86E+3n/an/an/an/an/an/an/an/a



University of Malaya

Curated by ChEMBL


Assay Description
Mixed inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 30 mins by Lineweaver-Burk plot analysis

Bioorg Med Chem Lett 26: 3785-92 (2016)


BindingDB Entry DOI: 10.7270/Q2F47R34
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50182491
PNG
(CHEBI:69015 | Malabaricone C)
Show SMILES Oc1ccc(CCCCCCCCC(=O)c2c(O)cccc2O)cc1O
Show InChI InChI=1S/C21H26O5/c22-16-13-12-15(14-20(16)26)8-5-3-1-2-4-6-9-17(23)21-18(24)10-7-11-19(21)25/h7,10-14,22,24-26H,1-6,8-9H2
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 1.15E+4n/an/an/an/an/an/an/an/a



University of Malaya

Curated by ChEMBL


Assay Description
Mixed inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate incubated for 30 mins by Lineweaver-Burk plot analysis

Bioorg Med Chem Lett 26: 3785-92 (2016)


BindingDB Entry DOI: 10.7270/Q2F47R34
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2


(Homo sapiens (Human))		BDBM50182491
PNG
(CHEBI:69015 | Malabaricone C)
Show SMILES Oc1ccc(CCCCCCCCC(=O)c2c(O)cccc2O)cc1O
Show InChI InChI=1S/C21H26O5/c22-16-13-12-15(14-20(16)26)8-5-3-1-2-4-6-9-17(23)21-18(24)10-7-11-19(21)25/h7,10-14,22,24-26H,1-6,8-9H2
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n/an/a 1.00E+3n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of SMS2 (unknown origin) stably expressed in mouse ZS cells using 5 to 50 uM C6-NBD-ceramide as substrate preincubated for ...

ACS Med Chem Lett 10: 1154-1158 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00171
More data for this
Ligand-Target Pair
Pancreatic alpha-amylase


(Sus scrofa (Pig))		BDBM50182491
PNG
(CHEBI:69015 | Malabaricone C)
Show SMILES Oc1ccc(CCCCCCCCC(=O)c2c(O)cccc2O)cc1O
Show InChI InChI=1S/C21H26O5/c22-16-13-12-15(14-20(16)26)8-5-3-1-2-4-6-9-17(23)21-18(24)10-7-11-19(21)25/h7,10-14,22,24-26H,1-6,8-9H2
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n/an/a 1.06E+4n/an/an/an/an/an/a



CSIR-National Institute for Interdisciplinary Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of porcine pancreatic alpha-amylase using starch as substrate after 30 mins by iodine reagent based assay

Bioorg Med Chem 26: 3461-3467 (2018)


Article DOI: 10.1016/j.bmc.2018.05.020
BindingDB Entry DOI: 10.7270/Q2NS0XD0
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1


(Homo sapiens (Human))		BDBM50182491
PNG
(CHEBI:69015 | Malabaricone C)
Show SMILES Oc1ccc(CCCCCCCCC(=O)c2c(O)cccc2O)cc1O
Show InChI InChI=1S/C21H26O5/c22-16-13-12-15(14-20(16)26)8-5-3-1-2-4-6-9-17(23)21-18(24)10-7-11-19(21)25/h7,10-14,22,24-26H,1-6,8-9H2
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n/an/a 2.00E+3n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of SMS1 (unknown origin) stably expressed in mouse ZS cells using 5 to 50 uM C6-NBD-ceramide as substrate preincubated for ...

ACS Med Chem Lett 10: 1154-1158 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00171
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1


(Homo sapiens (Human))		BDBM50182491
PNG
(CHEBI:69015 | Malabaricone C)
Show SMILES Oc1ccc(CCCCCCCCC(=O)c2c(O)cccc2O)cc1O
Show InChI InChI=1S/C21H26O5/c22-16-13-12-15(14-20(16)26)8-5-3-1-2-4-6-9-17(23)21-18(24)10-7-11-19(21)25/h7,10-14,22,24-26H,1-6,8-9H2
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n/an/a 3.00E+3n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of SMS1 (unknown origin) stably expressed in mouse ZS cells using C6-NBD-ceramide as substrate preincubated for 30 mins followed by substr...

ACS Med Chem Lett 10: 1154-1158 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00171
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2


(Homo sapiens (Human))		BDBM50182491
PNG
(CHEBI:69015 | Malabaricone C)
Show SMILES Oc1ccc(CCCCCCCCC(=O)c2c(O)cccc2O)cc1O
Show InChI InChI=1S/C21H26O5/c22-16-13-12-15(14-20(16)26)8-5-3-1-2-4-6-9-17(23)21-18(24)10-7-11-19(21)25/h7,10-14,22,24-26H,1-6,8-9H2
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n/an/a 1.50E+3n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of SMS2 (unknown origin) stably expressed in mouse ZS cells using C6-NBD-ceramide as substrate preincubated for 30 mins followed by substr...

ACS Med Chem Lett 10: 1154-1158 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00171
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 2


(Mus musculus)		BDBM50182491
PNG
(CHEBI:69015 | Malabaricone C)
Show SMILES Oc1ccc(CCCCCCCCC(=O)c2c(O)cccc2O)cc1O
Show InChI InChI=1S/C21H26O5/c22-16-13-12-15(14-20(16)26)8-5-3-1-2-4-6-9-17(23)21-18(24)10-7-11-19(21)25/h7,10-14,22,24-26H,1-6,8-9H2
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n/an/a 1.10E+4n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of SMS2 in MEF cells using C6-NBD-ceramide as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by HP...

ACS Med Chem Lett 10: 1154-1158 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00171
More data for this
Ligand-Target Pair
Phosphatidylcholine:ceramide cholinephosphotransferase 1


(Mus musculus)		BDBM50182491
PNG
(CHEBI:69015 | Malabaricone C)
Show SMILES Oc1ccc(CCCCCCCCC(=O)c2c(O)cccc2O)cc1O
Show InChI InChI=1S/C21H26O5/c22-16-13-12-15(14-20(16)26)8-5-3-1-2-4-6-9-17(23)21-18(24)10-7-11-19(21)25/h7,10-14,22,24-26H,1-6,8-9H2
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n/an/a 1.30E+4n/an/an/an/an/an/a



Hokkaido University

Curated by ChEMBL


Assay Description
Inhibition of SMS1 in MEF cells using C6-NBD-ceramide as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by HP...

ACS Med Chem Lett 10: 1154-1158 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00171
More data for this
Ligand-Target Pair
Sialidase A


(Streptococcus pneumoniae)		BDBM50182491
PNG
(CHEBI:69015 | Malabaricone C)
Show SMILES Oc1ccc(CCCCCCCCC(=O)c2c(O)cccc2O)cc1O
Show InChI InChI=1S/C21H26O5/c22-16-13-12-15(14-20(16)26)8-5-3-1-2-4-6-9-17(23)21-18(24)10-7-11-19(21)25/h7,10-14,22,24-26H,1-6,8-9H2
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n/an/a 300n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae sialidase NanA using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid as substrate after 60 mins by FRET a...

Bioorg Med Chem Lett 27: 3060-3064 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.055
BindingDB Entry DOI: 10.7270/Q2G73H5Z
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50182491
PNG
(CHEBI:69015 | Malabaricone C)
Show SMILES Oc1ccc(CCCCCCCCC(=O)c2c(O)cccc2O)cc1O
Show InChI InChI=1S/C21H26O5/c22-16-13-12-15(14-20(16)26)8-5-3-1-2-4-6-9-17(23)21-18(24)10-7-11-19(21)25/h7,10-14,22,24-26H,1-6,8-9H2
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n/an/a 1.94E+3n/an/an/an/an/an/a



University of Malaya

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 30 mins by Ellman's microplate assay

Bioorg Med Chem Lett 26: 3785-92 (2016)


BindingDB Entry DOI: 10.7270/Q2F47R34
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50182491
PNG
(CHEBI:69015 | Malabaricone C)
Show SMILES Oc1ccc(CCCCCCCCC(=O)c2c(O)cccc2O)cc1O
Show InChI InChI=1S/C21H26O5/c22-16-13-12-15(14-20(16)26)8-5-3-1-2-4-6-9-17(23)21-18(24)10-7-11-19(21)25/h7,10-14,22,24-26H,1-6,8-9H2
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n/an/a 2.80E+3n/an/an/an/an/an/a



University of Malaya

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using S-butyrylthiocholine chloride as substrate incubated for 30 mins by Ellman's microplate assay

Bioorg Med Chem Lett 26: 3785-92 (2016)


BindingDB Entry DOI: 10.7270/Q2F47R34
More data for this
Ligand-Target Pair
Albumin


(Bos taurus)		BDBM50182491
PNG
(CHEBI:69015 | Malabaricone C)
Show SMILES Oc1ccc(CCCCCCCCC(=O)c2c(O)cccc2O)cc1O
Show InChI InChI=1S/C21H26O5/c22-16-13-12-15(14-20(16)26)8-5-3-1-2-4-6-9-17(23)21-18(24)10-7-11-19(21)25/h7,10-14,22,24-26H,1-6,8-9H2
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n/an/a 1.50E+4n/an/an/an/an/an/a



CSIR-National Institute for Interdisciplinary Science and Technology

Curated by ChEMBL


Assay Description
Antiglycation activity in bovine serum albumin assessed as inhibition of advanced glycated end product formation after 24 hrs in presence of alpha-D-...

Bioorg Med Chem 26: 3461-3467 (2018)


Article DOI: 10.1016/j.bmc.2018.05.020
BindingDB Entry DOI: 10.7270/Q2NS0XD0
More data for this
Ligand-Target Pair