BDBM50197089 CHEMBL3889982

SMILES: Clc1ccc2nc(N3CCCCC3)c(-c3n[nH]c(=O)o3)c(-c3ccccc3)c2c1

InChI Key: InChIKey=KKPOBHHCNGNCLR-UHFFFAOYSA-N

Data: 3 KI  3 IC50

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 = 50197089   

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 4 (FABP4) (Homo sapiens (Human))	BDBM50197089 (CHEMBL3889982) Show SMILES Clc1ccc2nc(N3CCCCC3)c(-c3n[nH]c(=O)o3)c(-c3ccccc3)c2c1 Show InChI InChI=1S/C22H19ClN4O2/c23-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(21-25-26-22(28)29-21)20(24-17)27-11-5-2-6-12-27/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,26,28)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of Bodipy-labeled fatty acid from recombinant human His6-tagged FABP4 expressed in Escherichia coli after 30 mins by TR-FRET assay				Bioorg Med Chem Lett 26: 5092-5097 (2016) Article DOI: 10.1016/j.bmcl.2016.08.071 BindingDB Entry DOI: 10.7270/Q25H7J69
					More data for this Ligand-Target Pair
Fatty acid-binding protein 5 (FABP5) (Homo sapiens (Human))	BDBM50197089 (CHEMBL3889982) Show SMILES Clc1ccc2nc(N3CCCCC3)c(-c3n[nH]c(=O)o3)c(-c3ccccc3)c2c1 Show InChI InChI=1S/C22H19ClN4O2/c23-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(21-25-26-22(28)29-21)20(24-17)27-11-5-2-6-12-27/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,26,28)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	167	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of Bodipy-labeled fatty acid from human N-terminal His6-tagged FABP5 (127 to 132 residues) expressed in Escherichia coli after 30 mins b...				Bioorg Med Chem Lett 26: 5092-5097 (2016) Article DOI: 10.1016/j.bmcl.2016.08.071 BindingDB Entry DOI: 10.7270/Q25H7J69
					More data for this Ligand-Target Pair
Fatty acid binding protein muscle (Homo sapiens (Human))	BDBM50197089 (CHEMBL3889982) Show SMILES Clc1ccc2nc(N3CCCCC3)c(-c3n[nH]c(=O)o3)c(-c3ccccc3)c2c1 Show InChI InChI=1S/C22H19ClN4O2/c23-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(21-25-26-22(28)29-21)20(24-17)27-11-5-2-6-12-27/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,26,28)	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	9.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Displacement of Bodipy-labeled fatty acid from human FABP3 after 30 mins by TR-FRET assay				Bioorg Med Chem Lett 26: 5092-5097 (2016) Article DOI: 10.1016/j.bmcl.2016.08.071 BindingDB Entry DOI: 10.7270/Q25H7J69
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50197089 (CHEMBL3889982) Show SMILES Clc1ccc2nc(N3CCCCC3)c(-c3n[nH]c(=O)o3)c(-c3ccccc3)c2c1 Show InChI InChI=1S/C22H19ClN4O2/c23-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(21-25-26-22(28)29-21)20(24-17)27-11-5-2-6-12-27/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,26,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin)				Bioorg Med Chem Lett 26: 5092-5097 (2016) Article DOI: 10.1016/j.bmcl.2016.08.071 BindingDB Entry DOI: 10.7270/Q25H7J69
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50197089 (CHEMBL3889982) Show SMILES Clc1ccc2nc(N3CCCCC3)c(-c3n[nH]c(=O)o3)c(-c3ccccc3)c2c1 Show InChI InChI=1S/C22H19ClN4O2/c23-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(21-25-26-22(28)29-21)20(24-17)27-11-5-2-6-12-27/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,26,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of CYP2C9 (unknown origin)				Bioorg Med Chem Lett 26: 5092-5097 (2016) Article DOI: 10.1016/j.bmcl.2016.08.071 BindingDB Entry DOI: 10.7270/Q25H7J69
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50197089 (CHEMBL3889982) Show SMILES Clc1ccc2nc(N3CCCCC3)c(-c3n[nH]c(=O)o3)c(-c3ccccc3)c2c1 Show InChI InChI=1S/C22H19ClN4O2/c23-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(21-25-26-22(28)29-21)20(24-17)27-11-5-2-6-12-27/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,26,28)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd Curated by ChEMBL					Assay Description Inhibition of CYP2D6 (unknown origin)				Bioorg Med Chem Lett 26: 5092-5097 (2016) Article DOI: 10.1016/j.bmcl.2016.08.071 BindingDB Entry DOI: 10.7270/Q25H7J69
					More data for this Ligand-Target Pair