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PDB code 3AKM

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 hits Enzyme Inhibition Constant Data   
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)

  (131/131 = 100%)
(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)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
300 -70.7n/an/an/an/an/an/a293.15



Monash University



Assay Description
Briefly, steady-state fluorescence spectra of ANS binding was monitored by measuring the increase in fluorescence signal between 450?550 nm following...


ACS Chem Biol 9: 2526-34 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Intestinal fatty acid-binding protein (hIFABP)

  (131/131 = 100%)
(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)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
PDB
UniChem
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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Identical Ligands in BindingDB

Found 1 hit Isothermal Titration Calorimetry Data
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kJ/mole
-TΔS°
kJ/mole
ΔH°
kJ/mole
log KpHTemp
°C
Intestinal fatty acid-binding protein (hIFABP)  (131/131 = 100%)

(Homo sapiens (Human))
BDBM153300
JPEG
(DAUDA)
GoogleScholar
PDB
PC cid
PC sid
PDB
-38.39.96-48.16.45837



Monash University





ACS Chem Biol 9: 2526-34 (2014)


Similar Ligands in BindingDB*

Found 1 hit Isothermal Titration Calorimetry Data
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kJ/mole
-TΔS°
kJ/mole
ΔH°
kJ/mole
log KpHTemp
°C
Intestinal fatty acid-binding protein (hIFABP)  (131/131 = 100%)

(Homo sapiens (Human))
BDBM153300
JPEG
(DAUDA)
GoogleScholar
PDB
PC cid
PC sid
PDB
-38.39.96-48.16.45837



Monash University





ACS Chem Biol 9: 2526-34 (2014)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output