BDBM50468451 CHEMBL4292072

SMILES: OC(=O)C1C(C(C1c1ccccc1)C(=O)Oc1cccc2ccccc12)c1ccccc1

InChI Key: InChIKey=NVOKBONTLOAJKA-UHFFFAOYSA-N

Data: 6 KI

PDB links: 2 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50468451   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/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)	BDBM50468451 (CHEMBL4292072) Show SMILES OC(=O)C1C(C(C1c1ccccc1)C(=O)Oc1cccc2ccccc12)c1ccccc1 |(58.35,-5.13,;56.86,-4.73,;56.46,-3.24,;55.77,-5.82,;54.23,-5.82,;54.23,-7.36,;55.77,-7.36,;56.86,-8.45,;56.46,-9.94,;57.54,-11.02,;59.03,-10.63,;59.43,-9.13,;58.34,-8.05,;53.14,-8.45,;53.54,-9.93,;51.65,-8.05,;50.56,-9.14,;49.08,-8.74,;47.99,-9.82,;48.39,-11.31,;49.89,-11.7,;50.29,-13.18,;51.77,-13.57,;52.85,-12.47,;52.44,-11.01,;50.97,-10.62,;53.14,-4.73,;53.54,-3.25,;52.46,-2.16,;50.97,-2.56,;50.57,-4.05,;51.66,-5.14,)| Show InChI InChI=1S/C28H22O4/c29-27(30)25-23(19-11-3-1-4-12-19)26(24(25)20-13-5-2-6-14-20)28(31)32-22-17-9-15-18-10-7-8-16-21(18)22/h1-17,23-26H,(H,29,30)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	PDB Article PubMed	400	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 NBD-stearate from recombinant human N-terminal His-tagged FABP7 expressed in Escherichia coli BL21(DE3) 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				3D Structure (crystal)
Fatty acid-binding protein, brain (Homo sapiens)	BDBM50468451 (CHEMBL4292072) Show SMILES OC(=O)C1C(C(C1c1ccccc1)C(=O)Oc1cccc2ccccc12)c1ccccc1 |(58.35,-5.13,;56.86,-4.73,;56.46,-3.24,;55.77,-5.82,;54.23,-5.82,;54.23,-7.36,;55.77,-7.36,;56.86,-8.45,;56.46,-9.94,;57.54,-11.02,;59.03,-10.63,;59.43,-9.13,;58.34,-8.05,;53.14,-8.45,;53.54,-9.93,;51.65,-8.05,;50.56,-9.14,;49.08,-8.74,;47.99,-9.82,;48.39,-11.31,;49.89,-11.7,;50.29,-13.18,;51.77,-13.57,;52.85,-12.47,;52.44,-11.01,;50.97,-10.62,;53.14,-4.73,;53.54,-3.25,;52.46,-2.16,;50.97,-2.56,;50.57,-4.05,;51.66,-5.14,)| Show InChI InChI=1S/C28H22O4/c29-27(30)25-23(19-11-3-1-4-12-19)26(24(25)20-13-5-2-6-14-20)28(31)32-22-17-9-15-18-10-7-8-16-21(18)22/h1-17,23-26H,(H,29,30)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	PDB Article PubMed	450	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
					More data for this Ligand-Target Pair				3D Structure (crystal)
Fatty acid-binding protein 5 (FABP5) (Homo sapiens (Human))	BDBM50468451 (CHEMBL4292072) Show SMILES OC(=O)C1C(C(C1c1ccccc1)C(=O)Oc1cccc2ccccc12)c1ccccc1 |(58.35,-5.13,;56.86,-4.73,;56.46,-3.24,;55.77,-5.82,;54.23,-5.82,;54.23,-7.36,;55.77,-7.36,;56.86,-8.45,;56.46,-9.94,;57.54,-11.02,;59.03,-10.63,;59.43,-9.13,;58.34,-8.05,;53.14,-8.45,;53.54,-9.93,;51.65,-8.05,;50.56,-9.14,;49.08,-8.74,;47.99,-9.82,;48.39,-11.31,;49.89,-11.7,;50.29,-13.18,;51.77,-13.57,;52.85,-12.47,;52.44,-11.01,;50.97,-10.62,;53.14,-4.73,;53.54,-3.25,;52.46,-2.16,;50.97,-2.56,;50.57,-4.05,;51.66,-5.14,)| Show InChI InChI=1S/C28H22O4/c29-27(30)25-23(19-11-3-1-4-12-19)26(24(25)20-13-5-2-6-14-20)28(31)32-22-17-9-15-18-10-7-8-16-21(18)22/h1-17,23-26H,(H,29,30)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	PDB Article PubMed	810	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 DAUDA from recombinant human N-terminal His-tagged FABP5 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				3D Structure (crystal)
Fatty acid-binding protein 5 (FABP5) (Homo sapiens (Human))	BDBM50468451 (CHEMBL4292072) Show SMILES OC(=O)C1C(C(C1c1ccccc1)C(=O)Oc1cccc2ccccc12)c1ccccc1 |(58.35,-5.13,;56.86,-4.73,;56.46,-3.24,;55.77,-5.82,;54.23,-5.82,;54.23,-7.36,;55.77,-7.36,;56.86,-8.45,;56.46,-9.94,;57.54,-11.02,;59.03,-10.63,;59.43,-9.13,;58.34,-8.05,;53.14,-8.45,;53.54,-9.93,;51.65,-8.05,;50.56,-9.14,;49.08,-8.74,;47.99,-9.82,;48.39,-11.31,;49.89,-11.7,;50.29,-13.18,;51.77,-13.57,;52.85,-12.47,;52.44,-11.01,;50.97,-10.62,;53.14,-4.73,;53.54,-3.25,;52.46,-2.16,;50.97,-2.56,;50.57,-4.05,;51.66,-5.14,)| Show InChI InChI=1S/C28H22O4/c29-27(30)25-23(19-11-3-1-4-12-19)26(24(25)20-13-5-2-6-14-20)28(31)32-22-17-9-15-18-10-7-8-16-21(18)22/h1-17,23-26H,(H,29,30)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	PDB Article PubMed	900	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 NBD-stearate from recombinant human N-terminal His-tagged FABP5 expressed in Escherichia coli BL21(DE3) 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				3D Structure (crystal)
Fatty acid binding protein muscle (Homo sapiens (Human))	BDBM50468451 (CHEMBL4292072) Show SMILES OC(=O)C1C(C(C1c1ccccc1)C(=O)Oc1cccc2ccccc12)c1ccccc1 |(58.35,-5.13,;56.86,-4.73,;56.46,-3.24,;55.77,-5.82,;54.23,-5.82,;54.23,-7.36,;55.77,-7.36,;56.86,-8.45,;56.46,-9.94,;57.54,-11.02,;59.03,-10.63,;59.43,-9.13,;58.34,-8.05,;53.14,-8.45,;53.54,-9.93,;51.65,-8.05,;50.56,-9.14,;49.08,-8.74,;47.99,-9.82,;48.39,-11.31,;49.89,-11.7,;50.29,-13.18,;51.77,-13.57,;52.85,-12.47,;52.44,-11.01,;50.97,-10.62,;53.14,-4.73,;53.54,-3.25,;52.46,-2.16,;50.97,-2.56,;50.57,-4.05,;51.66,-5.14,)| Show InChI InChI=1S/C28H22O4/c29-27(30)25-23(19-11-3-1-4-12-19)26(24(25)20-13-5-2-6-14-20)28(31)32-22-17-9-15-18-10-7-8-16-21(18)22/h1-17,23-26H,(H,29,30)	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	Article PubMed	2.70E+3	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 DAUDA from recombinant human N-terminal His-tagged FABP3 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
Fatty acid binding protein muscle (Homo sapiens (Human))	BDBM50468451 (CHEMBL4292072) Show SMILES OC(=O)C1C(C(C1c1ccccc1)C(=O)Oc1cccc2ccccc12)c1ccccc1 |(58.35,-5.13,;56.86,-4.73,;56.46,-3.24,;55.77,-5.82,;54.23,-5.82,;54.23,-7.36,;55.77,-7.36,;56.86,-8.45,;56.46,-9.94,;57.54,-11.02,;59.03,-10.63,;59.43,-9.13,;58.34,-8.05,;53.14,-8.45,;53.54,-9.93,;51.65,-8.05,;50.56,-9.14,;49.08,-8.74,;47.99,-9.82,;48.39,-11.31,;49.89,-11.7,;50.29,-13.18,;51.77,-13.57,;52.85,-12.47,;52.44,-11.01,;50.97,-10.62,;53.14,-4.73,;53.54,-3.25,;52.46,-2.16,;50.97,-2.56,;50.57,-4.05,;51.66,-5.14,)| Show InChI InChI=1S/C28H22O4/c29-27(30)25-23(19-11-3-1-4-12-19)26(24(25)20-13-5-2-6-14-20)28(31)32-22-17-9-15-18-10-7-8-16-21(18)22/h1-17,23-26H,(H,29,30)	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	Article PubMed	3.90E+3	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 NBD-stearate from recombinant human N-terminal His-tagged FABP3 expressed in Escherichia coli BL21(DE3) 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