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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Fatty acid-binding protein, brain' and Ligand = 'BDBM50468465'   
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
Fatty acid-binding protein, brain


(Homo sapiens)		BDBM50468465
PNG
(CHEMBL4288603 | US10968163, Compound 3l-A)
Show SMILES OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)O[C@@H]1CCCC[C@H]1c1ccccc1)c1ccccc1 |r,wU:4.31,5.14,16.17,wD:3.2,6.7,21.24,(26.3,-49.55,;24.81,-49.15,;24.41,-47.67,;23.72,-50.24,;22.18,-50.24,;22.18,-51.78,;23.72,-51.78,;24.81,-52.87,;24.41,-54.36,;25.49,-55.45,;26.98,-55.05,;27.38,-53.55,;26.29,-52.47,;21.09,-52.87,;19.61,-52.47,;21.49,-54.36,;20.4,-55.45,;18.91,-55.05,;17.83,-56.14,;18.22,-57.63,;19.71,-58.03,;20.8,-56.94,;22.29,-57.34,;22.68,-58.83,;24.17,-59.23,;25.26,-58.14,;24.86,-56.65,;23.37,-56.25,;21.09,-49.15,;21.5,-47.67,;20.41,-46.59,;18.92,-46.98,;18.52,-48.48,;19.61,-49.56,)|
Show InChI InChI=1S/C30H30O4/c31-29(32)27-25(21-14-6-2-7-15-21)28(26(27)22-16-8-3-9-17-22)30(33)34-24-19-11-10-18-23(24)20-12-4-1-5-13-20/h1-9,12-17,23-28H,10-11,18-19H2,(H,31,32)/t23-,24+,25-,26-,27-,28-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 330n/an/an/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Displacement of ANS from recombinant human N-terminal His-tagged FABP7 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay

Eur J Med Chem 154: 233-252 (2018)


Article DOI: 10.1016/j.ejmech.2018.04.050
BindingDB Entry DOI: 10.7270/Q2ZK5KC1
More data for this
Ligand-Target Pair