BDBM50468433 CHEMBL4281879

SMILES: OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)Oc1cccc2ccccc12)c1ccccc1

InChI Key: InChIKey=NVOKBONTLOAJKA-CQJMVLFOSA-N

Data: 3 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 3 hits for monomerid = 50468433   

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)	BDBM50468433 (CHEMBL4281879) Show SMILES OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)Oc1cccc2ccccc12)c1ccccc1 |r,wU:4.29,5.14,wD:3.2,6.7,(86.26,-4.37,;84.78,-3.97,;84.38,-2.49,;83.69,-5.06,;82.15,-5.06,;82.15,-6.6,;83.69,-6.6,;84.78,-7.69,;84.37,-9.18,;85.46,-10.27,;86.95,-9.87,;87.34,-8.37,;86.25,-7.29,;81.06,-7.69,;81.46,-9.18,;79.57,-7.29,;78.48,-8.38,;77,-7.98,;75.91,-9.07,;76.31,-10.56,;77.81,-10.95,;78.21,-12.42,;79.69,-12.81,;80.76,-11.72,;80.36,-10.25,;78.89,-9.87,;81.06,-3.97,;81.46,-2.49,;80.37,-1.41,;78.88,-1.8,;78.49,-3.3,;79.58,-4.38,)| 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)/t23-,24-,25-,26-/m0/s1	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))	BDBM50468433 (CHEMBL4281879) Show SMILES OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)Oc1cccc2ccccc12)c1ccccc1 |r,wU:4.29,5.14,wD:3.2,6.7,(86.26,-4.37,;84.78,-3.97,;84.38,-2.49,;83.69,-5.06,;82.15,-5.06,;82.15,-6.6,;83.69,-6.6,;84.78,-7.69,;84.37,-9.18,;85.46,-10.27,;86.95,-9.87,;87.34,-8.37,;86.25,-7.29,;81.06,-7.69,;81.46,-9.18,;79.57,-7.29,;78.48,-8.38,;77,-7.98,;75.91,-9.07,;76.31,-10.56,;77.81,-10.95,;78.21,-12.42,;79.69,-12.81,;80.76,-11.72,;80.36,-10.25,;78.89,-9.87,;81.06,-3.97,;81.46,-2.49,;80.37,-1.41,;78.88,-1.8,;78.49,-3.3,;79.58,-4.38,)| 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)/t23-,24-,25-,26-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	PDB Article PubMed	790	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 muscle (Homo sapiens (Human))	BDBM50468433 (CHEMBL4281879) Show SMILES OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)Oc1cccc2ccccc12)c1ccccc1 |r,wU:4.29,5.14,wD:3.2,6.7,(86.26,-4.37,;84.78,-3.97,;84.38,-2.49,;83.69,-5.06,;82.15,-5.06,;82.15,-6.6,;83.69,-6.6,;84.78,-7.69,;84.37,-9.18,;85.46,-10.27,;86.95,-9.87,;87.34,-8.37,;86.25,-7.29,;81.06,-7.69,;81.46,-9.18,;79.57,-7.29,;78.48,-8.38,;77,-7.98,;75.91,-9.07,;76.31,-10.56,;77.81,-10.95,;78.21,-12.42,;79.69,-12.81,;80.76,-11.72,;80.36,-10.25,;78.89,-9.87,;81.06,-3.97,;81.46,-2.49,;80.37,-1.41,;78.88,-1.8,;78.49,-3.3,;79.58,-4.38,)| 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)/t23-,24-,25-,26-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	Article PubMed	2.82E+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