Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Fatty acid-binding protein, brain' and Ligand = 'BDBM50468461'   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Fatty acid-binding protein, brain (Homo sapiens)	BDBM50468461 (CHEMBL4291624) Show SMILES OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)Oc1cccc(c1)C#C)c1ccccc1 |r,wU:4.26,5.14,wD:3.2,6.7,(88.13,-19.87,;86.64,-19.48,;86.24,-17.99,;85.55,-20.56,;84.01,-20.56,;84.01,-22.1,;85.55,-22.1,;86.64,-23.19,;86.24,-24.68,;87.33,-25.77,;88.82,-25.37,;89.21,-23.87,;88.12,-22.79,;82.93,-23.19,;81.44,-22.79,;83.32,-24.68,;82.24,-25.77,;80.75,-25.36,;79.66,-26.45,;80.06,-27.94,;81.56,-28.34,;82.64,-27.25,;81.96,-29.82,;82.36,-31.31,;82.93,-19.48,;83.33,-17.99,;82.24,-16.91,;80.75,-17.3,;80.36,-18.8,;81.45,-19.88,)| Show InChI InChI=1S/C26H20O4/c1-2-17-10-9-15-20(16-17)30-26(29)24-21(18-11-5-3-6-12-18)23(25(27)28)22(24)19-13-7-4-8-14-19/h1,3-16,21-24H,(H,27,28)/t21-,22-,23-,24-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	780	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
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