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Compile Data Set for Download or QSAR

Found 6 hits of kd data for polymerid = 7043   
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
Intestinal fatty acid-binding protein (hIFABP)


(Homo sapiens (Human))
BDBM153300
PNG
(DAUDA)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)NCCCCCCCCCCC(O)=O
Show InChI InChI=1S/C23H34N2O4S/c1-25(2)21-15-11-14-20-19(21)13-12-16-22(20)30(28,29)24-18-10-8-6-4-3-5-7-9-17-23(26)27/h11-16,24H,3-10,17-18H2,1-2H3,(H,26,27)
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PC sid
PDB
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PDB
Article
PubMed
n/an/an/a 360n/an/an/a8.037



Monash University



Assay Description
ITC experiments were carried out using an iTC200 microcalorimeter (MicroCal) with coin shaped sample cell (200 μL) at 37 C with stirring at 1000...


ACS Chem Biol 9: 2526-34 (2014)


Article DOI: 10.1021/cb5005178
BindingDB Entry DOI: 10.7270/Q2348J4C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Intestinal fatty acid-binding protein (hIFABP)


(Homo sapiens (Human))
BDBM50099491
PNG
(2-(4-(2-(3-cyclohexyl-1-(4-cyclohexylbutyl)ureido)...)
Show SMILES CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(O)=O
Show InChI InChI=1S/C29H46N2O3S/c1-29(2,27(32)33)35-26-18-16-24(17-19-26)20-22-31(28(34)30-25-14-7-4-8-15-25)21-10-9-13-23-11-5-3-6-12-23/h16-19,23,25H,3-15,20-22H2,1-2H3,(H,30,34)(H,32,33)
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Article
PubMed
n/an/an/a 1.30E+3n/an/an/a8.037



Monash University



Assay Description
ITC experiments were carried out using an iTC200 microcalorimeter (MicroCal) with coin shaped sample cell (200 μL) at 37 C with stirring at 1000...


ACS Chem Biol 9: 2526-34 (2014)


Article DOI: 10.1021/cb5005178
BindingDB Entry DOI: 10.7270/Q2348J4C
More data for this
Ligand-Target Pair
Intestinal fatty acid-binding protein (hIFABP)


(Homo sapiens (Human))
BDBM50085042
PNG
(2-(4-(4-Chlorobenzoyl)phenoxy)-2-methylpropanoic a...)
Show SMILES CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3
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Article
PubMed
n/an/an/a 4.41E+3n/an/an/a8.037



Monash University



Assay Description
ITC experiments were carried out using an iTC200 microcalorimeter (MicroCal) with coin shaped sample cell (200 μL) at 37 C with stirring at 1000...


ACS Chem Biol 9: 2526-34 (2014)


Article DOI: 10.1021/cb5005178
BindingDB Entry DOI: 10.7270/Q2348J4C
More data for this
Ligand-Target Pair
Intestinal fatty acid-binding protein (hIFABP)


(Homo sapiens (Human))
BDBM50085041
PNG
(2-(4-(3-(4-acetyl-3-hydroxy-2-propylphenoxy)propox...)
Show SMILES CCCc1c(O)c(ccc1OCCCOc1ccc(OCC(O)=O)cc1)C(C)=O
Show InChI InChI=1S/C22H26O7/c1-3-5-19-20(11-10-18(15(2)23)22(19)26)28-13-4-12-27-16-6-8-17(9-7-16)29-14-21(24)25/h6-11,26H,3-5,12-14H2,1-2H3,(H,24,25)
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Article
PubMed
n/an/an/a 7.20E+3n/an/an/a8.037



Monash University



Assay Description
ITC experiments were carried out using an iTC200 microcalorimeter (MicroCal) with coin shaped sample cell (200 μL) at 37 C with stirring at 1000...


ACS Chem Biol 9: 2526-34 (2014)


Article DOI: 10.1021/cb5005178
BindingDB Entry DOI: 10.7270/Q2348J4C
More data for this
Ligand-Target Pair
Intestinal fatty acid-binding protein (hIFABP)


(Homo sapiens (Human))
BDBM60927
PNG
(1-anilinonaphthalene-8-sulfonic acid | 8-Anilino-1...)
Show SMILES OS(=O)(=O)c1cccc2cccc(Nc3ccccc3)c12
Show InChI InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)
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Article
PubMed
n/an/an/a 1.33E+4n/an/an/a8.037



Monash University



Assay Description
ITC experiments were carried out using an iTC200 microcalorimeter (MicroCal) with coin shaped sample cell (200 μL) at 37 C with stirring at 1000...


ACS Chem Biol 9: 2526-34 (2014)


Article DOI: 10.1021/cb5005178
BindingDB Entry DOI: 10.7270/Q2348J4C
More data for this
Ligand-Target Pair
Intestinal fatty acid-binding protein (hIFABP)


(Homo sapiens (Human))
BDBM85511
PNG
(CAS_74103-07-4 | KETOROLAC | Ketorolac tris salt |...)
Show SMILES OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1
Show InChI InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
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Article
PubMed
n/an/an/a 5.67E+4n/an/an/a8.037



Monash University



Assay Description
ITC experiments were carried out using an iTC200 microcalorimeter (MicroCal) with coin shaped sample cell (200 μL) at 37 C with stirring at 1000...


ACS Chem Biol 9: 2526-34 (2014)


Article DOI: 10.1021/cb5005178
BindingDB Entry DOI: 10.7270/Q2348J4C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)