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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 304.4
BDBM22319
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 19 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Solute carrier organic anion transporter family member 1B1 (OATP1B1)


(Homo sapiens (Human))
BDBM22319
PNG
((5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid | ...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
Show InChI InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-
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330n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Ki values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells


Mol Pharmacol 83: 1257-67 (2013)


Article DOI: 10.1124/mol.112.084152
BindingDB Entry DOI: 10.7270/Q2TB18BP
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B3 (OATP1B3)


(Homo sapiens (Human))
BDBM22319
PNG
((5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid | ...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
Show InChI InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-
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820n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells


Mol Pharmacol 83: 1257-67 (2013)


Article DOI: 10.1124/mol.112.084152
BindingDB Entry DOI: 10.7270/Q2TB18BP
More data for this
Ligand-Target Pair
Fatty acid-binding protein 5 (FABP5)


(Homo sapiens (Human))
BDBM22319
PNG
((5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid | ...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
Show InChI InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-
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2.59E+3 -32.4n/an/an/an/an/a8.230



Emory University School of Medicine



Assay Description
In brief, both wild-type and mutant hFABP5 were expressed and purified to homogeneity as described above and dialyzed in PBS (pH 8.2). Binding affini...


J Biol Chem 289: 14941-54 (2014)


Article DOI: 10.1074/jbc.M113.514646
BindingDB Entry DOI: 10.7270/Q21835CT
More data for this
Ligand-Target Pair
Fatty acid-binding protein 5 (FABP5)(DSm)


(Homo sapiens (Human))
BDBM22319
PNG
((5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid | ...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
Show InChI InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-
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5.01E+3 -30.8n/an/an/an/an/a8.230



Emory University School of Medicine



Assay Description
In brief, both wild-type and mutant hFABP5 were expressed and purified to homogeneity as described above and dialyzed in PBS (pH 8.2). Binding affini...


J Biol Chem 289: 14941-54 (2014)


Article DOI: 10.1074/jbc.M113.514646
BindingDB Entry DOI: 10.7270/Q21835CT
More data for this
Ligand-Target Pair
Fatty acid-binding protein 5 (FABP5)(NLSm)


(Homo sapiens (Human))
BDBM22319
PNG
((5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid | ...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
Show InChI InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-
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9.37E+3 -29.2n/an/an/an/an/a8.230



Emory University School of Medicine



Assay Description
In brief, both wild-type and mutant hFABP5 were expressed and purified to homogeneity as described above and dialyzed in PBS (pH 8.2). Binding affini...


J Biol Chem 289: 14941-54 (2014)


Article DOI: 10.1074/jbc.M113.514646
BindingDB Entry DOI: 10.7270/Q21835CT
More data for this
Ligand-Target Pair
TBXA2R


(MOUSE)
BDBM22319
PNG
((5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid | ...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
Show InChI InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Edinburgh

Curated by PDSP Ki Database




Br J Pharmacol 79: 953-64 (1983)


BindingDB Entry DOI: 10.7270/Q2SX6BPF
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B1 (OATP1B1)


(Homo sapiens (Human))
BDBM22319
PNG
((5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid | ...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
Show InChI InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-
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n/an/a 603n/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells


Mol Pharmacol 83: 1257-67 (2013)


Article DOI: 10.1124/mol.112.084152
BindingDB Entry DOI: 10.7270/Q2TB18BP
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B3 (OATP1B3)


(Homo sapiens (Human))
BDBM22319
PNG
((5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid | ...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
Show InChI InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-
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n/an/a 1.07E+3n/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells


Mol Pharmacol 83: 1257-67 (2013)


Article DOI: 10.1124/mol.112.084152
BindingDB Entry DOI: 10.7270/Q2TB18BP
More data for this
Ligand-Target Pair
Calcium channel


(RAT)
BDBM22319
PNG
((5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid | ...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
Show InChI InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-
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n/an/a 5.80E+3n/an/an/an/an/an/a



Jagiellonian University

Curated by ChEMBL


Assay Description
Inhibition of L-type calcium channel measured using whole-cell patch clamp in rat ventricular myocytes


J Appl Toxicol 32: 858-66 (2012)


Article DOI: 10.1002/jat.2784
BindingDB Entry DOI: 10.7270/Q2D79D5C
More data for this
Ligand-Target Pair
Calcium channel


(RAT)
BDBM22319
PNG
((5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid | ...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
Show InChI InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-
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n/an/a 8.50E+3n/an/an/an/an/an/a



Jagiellonian University

Curated by ChEMBL


Assay Description
Inhibition of L-type calcium channel measured using whole-cell patch clamp in rat ventricular myocytes


J Appl Toxicol 32: 858-66 (2012)


Article DOI: 10.1002/jat.2784
BindingDB Entry DOI: 10.7270/Q2D79D5C
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM22319
PNG
((5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid | ...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
Show InChI InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-
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n/an/a 2.82E+4n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of aromatase in human placental microsomes by radiometric method


J Nat Prod 69: 700-3 (2006)


Article DOI: 10.1021/np050513p
BindingDB Entry DOI: 10.7270/Q2J96647
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1 (FAAH)


(Homo sapiens (Human))
BDBM22319
PNG
((5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid | ...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
Show InChI InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-
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n/an/a>1.00E+5n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of FAAH


J Med Chem 51: 7327-43 (2009)


Article DOI: 10.1021/jm800311k
BindingDB Entry DOI: 10.7270/Q2J67HT8
More data for this
Ligand-Target Pair
Cytosolic phospholipase A2 gamma


(Homo sapiens)
BDBM22319
PNG
((5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid | ...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
Show InChI InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-
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n/an/a>1.00E+5n/an/an/an/an/an/a



Shionogi & Co., Ltd.

Curated by ChEMBL


Assay Description
Concentration required to inhibit human Cytosolic phospholipase A2


Bioorg Med Chem Lett 11: 587-90 (2001)


Article DOI: 10.1016/s0960-894x(01)00003-8
BindingDB Entry DOI: 10.7270/Q2ST7P4R
More data for this
Ligand-Target Pair
Coagulation factor VII/tissue factor


(Homo sapiens)
BDBM22319
PNG
((5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid | ...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
Show InChI InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-
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n/an/a 1.05E+5n/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Inhibition of amidolytic activity of human tissue factor/human factor 7a


J Nat Prod 61: 1352-5 (1999)


Article DOI: 10.1021/np980117p
BindingDB Entry DOI: 10.7270/Q2SF2VXF
More data for this
Ligand-Target Pair
Trypsin


(Sus scrofa)
BDBM22319
PNG
((5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid | ...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
Show InChI InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-
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n/an/a>2.00E+5n/an/an/an/an/an/a



Searle Discovery Research

Curated by ChEMBL


Assay Description
Inhibition of pig pancreatic trypsin after 15 mins


J Nat Prod 61: 1352-5 (1999)


Article DOI: 10.1021/np980117p
BindingDB Entry DOI: 10.7270/Q2SF2VXF
More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM22319
PNG
((5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid | ...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
Show InChI InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-
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n/an/a>2.00E+5n/an/an/an/an/an/a



ACT LLC

Curated by ChEMBL


Assay Description
Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay


Drug Metab Dispos 35: 493-500 (2007)


Article DOI: 10.1124/dmd.106.013888
BindingDB Entry DOI: 10.7270/Q2DF6S2H
More data for this
Ligand-Target Pair
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))
BDBM22319
PNG
((5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid | ...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
Show InChI InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-
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n/an/an/a 180n/an/an/an/an/a



University of Parma

Curated by ChEMBL


Assay Description
Binding affinity against Adipocyte lipid binding protein


J Med Chem 45: 2469-83 (2002)


Article DOI: 10.1021/jm0200299
BindingDB Entry DOI: 10.7270/Q28916J7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
FABP5-ANS


(Mus musculus (Mouse))
BDBM22319
PNG
((5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid | ...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
Show InChI InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-
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n/an/an/a 42.1n/an/an/an/an/a



Case Western Reserve University School of Medicine



Assay Description
The method entails two steps [Lin et al., Biochemistry, 38:185-190]. In the first step, the Kd for association of FABP5 with the fluorescent lipid pr...


J Biol Chem 289: 12748-58 (2014)


Article DOI: 10.1074/jbc.M114.559062
BindingDB Entry DOI: 10.7270/Q2P26X0Z
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM22319
PNG
((5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid | ...)
Show SMILES CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
Show InChI InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-
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n/an/an/a 8.07E+3n/an/an/an/an/a



Panjab University



Assay Description
Inhibitory activity of the synthesized compounds on COX-1 and COX-2 enzymes were evaluated at 40 μm using the COX Inhibitor Screening Assay Kit ...


Bioorg Chem 71: 201-210 (2017)


Article DOI: 10.1016/j.bioorg.2017.02.006
BindingDB Entry DOI: 10.7270/Q25T3JBP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Activity Spreadsheet -- ITC Data from BindingDB (change energy unit to kcal/mol)

Found 4 hits in this search
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kJ/mole
-TΔS°
kJ/mole
ΔH°
kJ/mole
log KpHTemp
°C
Mannoprotein ligand-binding domain 2 (Mp1p-LBD2)

(Talaromyces marneffei)
BDBM22319
JPEG
((5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid | ...)
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PDB
-51.39.61-46.18.64837



The University of Hong Kong





Cell Chem Biol 24: 182-194 (2017)

Mannoprotein ligand-binding domain 2 (Mp1p-LBD2)

(Talaromyces marneffei)
BDBM22319
JPEG
((5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid | ...)
GoogleScholar
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PC cid
PC sid
PDB
-46.814.0-59.57.89837



The University of Hong Kong





Cell Chem Biol 24: 182-194 (2017)

Mannoprotein ligand-binding domain 2 (Mp1p-LBD2 I332A)

(Talaromyces marneffei)
BDBM22319
JPEG
((5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid | ...)
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PDB
-34.327.0-60.75.77837



The University of Hong Kong





Cell Chem Biol 24: 182-194 (2017)

Mannoprotein ligand-binding domain 2 (Mp1p-LBD2 V309D)

(Talaromyces marneffei)
BDBM22319
JPEG
((5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid | ...)
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PDB
-32.28.06-395.42837



The University of Hong Kong





Cell Chem Biol 24: 182-194 (2017)