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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Fatty acid-binding protein, brain' and Ligand = 'BDBM50468462'   
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)		BDBM50468462
PNG
(CHEMBL4287117 | US10968163, Compound 3g | US202303...)
Show SMILES OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)Oc1ccccc1-c1ccccc1)c1ccccc1 |r,wU:4.31,5.14,wD:3.2,6.7,(10.35,-31.48,;8.87,-31.08,;8.47,-29.59,;7.78,-32.17,;6.24,-32.17,;6.24,-33.71,;7.78,-33.71,;8.87,-34.8,;8.46,-36.29,;9.55,-37.37,;11.04,-36.98,;11.44,-35.48,;10.34,-34.4,;5.15,-34.8,;3.66,-34.4,;5.55,-36.29,;4.46,-37.37,;2.97,-36.97,;1.88,-38.06,;2.28,-39.55,;3.78,-39.94,;4.86,-38.85,;6.35,-39.24,;6.75,-40.73,;8.23,-41.12,;9.32,-40.03,;8.91,-38.54,;7.42,-38.15,;5.15,-31.08,;5.55,-29.6,;4.46,-28.51,;2.97,-28.91,;2.58,-30.41,;3.67,-31.49,)|
Show InChI InChI=1S/C30H24O4/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/h1-19,25-28H,(H,31,32)/t25-,26-,27-,28-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
 120n/an/an/an/an/an/an/an/a



The Research Foundation for the State University of New York

US Patent


Assay Description
FABP5 was purified and delipidated as described previously (Kaczocha, M. et al. 2012). FABP5 (30 μg), NBD-stearate (1 μM), and a competitor...

US Patent US10968163 (2021)


BindingDB Entry DOI: 10.7270/Q2ST7SZR
More data for this
Ligand-Target Pair
Fatty acid-binding protein, brain


(Homo sapiens)		BDBM50468462
PNG
(CHEMBL4287117 | US10968163, Compound 3g | US202303...)
Show SMILES OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)Oc1ccccc1-c1ccccc1)c1ccccc1 |r,wU:4.31,5.14,wD:3.2,6.7,(10.35,-31.48,;8.87,-31.08,;8.47,-29.59,;7.78,-32.17,;6.24,-32.17,;6.24,-33.71,;7.78,-33.71,;8.87,-34.8,;8.46,-36.29,;9.55,-37.37,;11.04,-36.98,;11.44,-35.48,;10.34,-34.4,;5.15,-34.8,;3.66,-34.4,;5.55,-36.29,;4.46,-37.37,;2.97,-36.97,;1.88,-38.06,;2.28,-39.55,;3.78,-39.94,;4.86,-38.85,;6.35,-39.24,;6.75,-40.73,;8.23,-41.12,;9.32,-40.03,;8.91,-38.54,;7.42,-38.15,;5.15,-31.08,;5.55,-29.6,;4.46,-28.51,;2.97,-28.91,;2.58,-30.41,;3.67,-31.49,)|
Show InChI InChI=1S/C30H24O4/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/h1-19,25-28H,(H,31,32)/t25-,26-,27-,28-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
 350n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Fatty acid-binding protein, brain


(Homo sapiens)		BDBM50468462
PNG
(CHEMBL4287117 | US10968163, Compound 3g | US202303...)
Show SMILES OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)Oc1ccccc1-c1ccccc1)c1ccccc1 |r,wU:4.31,5.14,wD:3.2,6.7,(10.35,-31.48,;8.87,-31.08,;8.47,-29.59,;7.78,-32.17,;6.24,-32.17,;6.24,-33.71,;7.78,-33.71,;8.87,-34.8,;8.46,-36.29,;9.55,-37.37,;11.04,-36.98,;11.44,-35.48,;10.34,-34.4,;5.15,-34.8,;3.66,-34.4,;5.55,-36.29,;4.46,-37.37,;2.97,-36.97,;1.88,-38.06,;2.28,-39.55,;3.78,-39.94,;4.86,-38.85,;6.35,-39.24,;6.75,-40.73,;8.23,-41.12,;9.32,-40.03,;8.91,-38.54,;7.42,-38.15,;5.15,-31.08,;5.55,-29.6,;4.46,-28.51,;2.97,-28.91,;2.58,-30.41,;3.67,-31.49,)|
Show InChI InChI=1S/C30H24O4/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/h1-19,25-28H,(H,31,32)/t25-,26-,27-,28-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 350n/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