BDBM50217575 4-(4-(3-((methylamino)methyl)-4-(4-(methylthio)phenoxy)phenyl)but-3-ynyl)piperazin-2-one::CHEMBL237514

SMILES: CNCc1cc(ccc1Oc1ccc(SC)cc1)C#CCCN1CCNC(=O)C1

InChI Key: InChIKey=HAOCEOSCGBBHFB-UHFFFAOYSA-N

Data: 3 KI

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 = 50217575   

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
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50217575 (4-(4-(3-((methylamino)methyl)-4-(4-(methylthio)phe...) Show SMILES CNCc1cc(ccc1Oc1ccc(SC)cc1)C#CCCN1CCNC(=O)C1 Show InChI InChI=1S/C23H27N3O2S/c1-24-16-19-15-18(5-3-4-13-26-14-12-25-23(27)17-26)6-11-22(19)28-20-7-9-21(29-2)10-8-20/h6-11,15,24H,4,12-14,16-17H2,1-2H3,(H,25,27)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research & Development LLC Curated by ChEMBL					Assay Description Binding affinity to rat SERT				Bioorg Med Chem Lett 17: 4799-803 (2007) Article DOI: 10.1016/j.bmcl.2007.06.061 BindingDB Entry DOI: 10.7270/Q2F18ZFF
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50217575 (4-(4-(3-((methylamino)methyl)-4-(4-(methylthio)phe...) Show SMILES CNCc1cc(ccc1Oc1ccc(SC)cc1)C#CCCN1CCNC(=O)C1 Show InChI InChI=1S/C23H27N3O2S/c1-24-16-19-15-18(5-3-4-13-26-14-12-25-23(27)17-26)6-11-22(19)28-20-7-9-21(29-2)10-8-20/h6-11,15,24H,4,12-14,16-17H2,1-2H3,(H,25,27)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research & Development LLC Curated by ChEMBL					Assay Description Binding affinity to human SERT				Bioorg Med Chem Lett 17: 4799-803 (2007) Article DOI: 10.1016/j.bmcl.2007.06.061 BindingDB Entry DOI: 10.7270/Q2F18ZFF
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50217575 (4-(4-(3-((methylamino)methyl)-4-(4-(methylthio)phe...) Show SMILES CNCc1cc(ccc1Oc1ccc(SC)cc1)C#CCCN1CCNC(=O)C1 Show InChI InChI=1S/C23H27N3O2S/c1-24-16-19-15-18(5-3-4-13-26-14-12-25-23(27)17-26)6-11-22(19)28-20-7-9-21(29-2)10-8-20/h6-11,15,24H,4,12-14,16-17H2,1-2H3,(H,25,27)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	864	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research & Development LLC Curated by ChEMBL					Assay Description Binding affinity to human histamine H3 receptor				Bioorg Med Chem Lett 17: 4799-803 (2007) Article DOI: 10.1016/j.bmcl.2007.06.061 BindingDB Entry DOI: 10.7270/Q2F18ZFF
					More data for this Ligand-Target Pair