BDBM50054519 CHEMBL3323187

SMILES: CN1CC(c2ccc3sccc3c2)c2ccc(NCCO)cc2C1

InChI Key: InChIKey=AKCCORFIPGKYKO-UHFFFAOYSA-N

Data: 4 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 4 hits for monomerid = 50054519   

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
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50054519 (CHEMBL3323187) Show SMILES CN1CC(c2ccc3sccc3c2)c2ccc(NCCO)cc2C1 Show InChI InChI=1S/C20H22N2OS/c1-22-12-16-11-17(21-7-8-23)3-4-18(16)19(13-22)14-2-5-20-15(10-14)6-9-24-20/h2-6,9-11,19,21,23H,7-8,12-13H2,1H3	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
AMRI Curated by ChEMBL					Assay Description Inhibition of CYP2D6 (unknown origin)				ACS Med Chem Lett 5: 760-5 (2014) Article DOI: 10.1021/ml500053b BindingDB Entry DOI: 10.7270/Q2154JPR
					More data for this Ligand-Target Pair
Sodium-dependent noradrenaline transporter (Homo sapiens (Human))	BDBM50054519 (CHEMBL3323187) Show SMILES CN1CC(c2ccc3sccc3c2)c2ccc(NCCO)cc2C1 Show InChI InChI=1S/C20H22N2OS/c1-22-12-16-11-17(21-7-8-23)3-4-18(16)19(13-22)14-2-5-20-15(10-14)6-9-24-20/h2-6,9-11,19,21,23H,7-8,12-13H2,1H3	Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
AMRI Curated by ChEMBL					Assay Description Displacement of [3H]Nisoxetine from human NET expressed in HEK293E cells after 1 hr by liquid scintillation counting				ACS Med Chem Lett 5: 760-5 (2014) Article DOI: 10.1021/ml500053b BindingDB Entry DOI: 10.7270/Q2154JPR
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50054519 (CHEMBL3323187) Show SMILES CN1CC(c2ccc3sccc3c2)c2ccc(NCCO)cc2C1 Show InChI InChI=1S/C20H22N2OS/c1-22-12-16-11-17(21-7-8-23)3-4-18(16)19(13-22)14-2-5-20-15(10-14)6-9-24-20/h2-6,9-11,19,21,23H,7-8,12-13H2,1H3	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
AMRI Curated by ChEMBL					Assay Description Displacement of [3H]WIN 35,428 from human DAT expressed in HEK293E cells after 1 hr by liquid scintillation counting				ACS Med Chem Lett 5: 760-5 (2014) Article DOI: 10.1021/ml500053b BindingDB Entry DOI: 10.7270/Q2154JPR
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50054519 (CHEMBL3323187) Show SMILES CN1CC(c2ccc3sccc3c2)c2ccc(NCCO)cc2C1 Show InChI InChI=1S/C20H22N2OS/c1-22-12-16-11-17(21-7-8-23)3-4-18(16)19(13-22)14-2-5-20-15(10-14)6-9-24-20/h2-6,9-11,19,21,23H,7-8,12-13H2,1H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
AMRI Curated by ChEMBL					Assay Description Displacement of [3H]Citolapram from human SERT expressed in HEK293E cells after 1 hr by liquid scintillation counting				ACS Med Chem Lett 5: 760-5 (2014) Article DOI: 10.1021/ml500053b BindingDB Entry DOI: 10.7270/Q2154JPR
					More data for this Ligand-Target Pair