BDBM50131368 3-(4-Benzo[b]thiophen-2-ylmethyl-piperazin-1-ylmethyl)-7,8-dimethoxy-3a,4-dihydro-3H-chromeno[4,3-c]isoxazole::CHEMBL94435

SMILES: COc1cc2OCC3C(CN4CCN(Cc5cc6ccccc6s5)CC4)ON=C3c2cc1OC

InChI Key: InChIKey=IHCKEJIXIYLTFT-UHFFFAOYSA-N

Data: 4 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 4 hits for monomerid = 50131368   

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))	BDBM50131368 (3-(4-Benzo[b]thiophen-2-ylmethyl-piperazin-1-ylmet...) Show SMILES COc1cc2OCC3C(CN4CCN(Cc5cc6ccccc6s5)CC4)ON=C3c2cc1OC |c:30| Show InChI InChI=1S/C26H29N3O4S/c1-30-22-12-19-21(13-23(22)31-2)32-16-20-24(33-27-26(19)20)15-29-9-7-28(8-10-29)14-18-11-17-5-3-4-6-25(17)34-18/h3-6,11-13,20,24H,7-10,14-16H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research & Development Curated by ChEMBL					Assay Description In vitro binding affinity towards rat serotonin transporter				Bioorg Med Chem Lett 13: 2719-25 (2003) BindingDB Entry DOI: 10.7270/Q2T43SGC
					More data for this Ligand-Target Pair
Alpha-2C adrenergic receptor (Homo sapiens (Human))	BDBM50131368 (3-(4-Benzo[b]thiophen-2-ylmethyl-piperazin-1-ylmet...) Show SMILES COc1cc2OCC3C(CN4CCN(Cc5cc6ccccc6s5)CC4)ON=C3c2cc1OC |c:30| Show InChI InChI=1S/C26H29N3O4S/c1-30-22-12-19-21(13-23(22)31-2)32-16-20-24(33-27-26(19)20)15-29-9-7-28(8-10-29)14-18-11-17-5-3-4-6-25(17)34-18/h3-6,11-13,20,24H,7-10,14-16H2,1-2H3	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	89	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research & Development Curated by ChEMBL					Assay Description In vitro binding affinity towards human adrenergic alpha-2C adrenergic receptor using [3H]-rauwolscine				Bioorg Med Chem Lett 13: 2719-25 (2003) BindingDB Entry DOI: 10.7270/Q2T43SGC
					More data for this Ligand-Target Pair
Alpha-2A adrenergic receptor (Homo sapiens (Human))	BDBM50131368 (3-(4-Benzo[b]thiophen-2-ylmethyl-piperazin-1-ylmet...) Show SMILES COc1cc2OCC3C(CN4CCN(Cc5cc6ccccc6s5)CC4)ON=C3c2cc1OC |c:30| Show InChI InChI=1S/C26H29N3O4S/c1-30-22-12-19-21(13-23(22)31-2)32-16-20-24(33-27-26(19)20)15-29-9-7-28(8-10-29)14-18-11-17-5-3-4-6-25(17)34-18/h3-6,11-13,20,24H,7-10,14-16H2,1-2H3	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	98	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research & Development Curated by ChEMBL					Assay Description In vitro binding affinity towards human alpha-2A adrenergic receptor using [3H]-rauwolscine				Bioorg Med Chem Lett 13: 2719-25 (2003) BindingDB Entry DOI: 10.7270/Q2T43SGC
					More data for this Ligand-Target Pair
Alpha-2B adrenergic receptor (Homo sapiens (Human))	BDBM50131368 (3-(4-Benzo[b]thiophen-2-ylmethyl-piperazin-1-ylmet...) Show SMILES COc1cc2OCC3C(CN4CCN(Cc5cc6ccccc6s5)CC4)ON=C3c2cc1OC |c:30| Show InChI InChI=1S/C26H29N3O4S/c1-30-22-12-19-21(13-23(22)31-2)32-16-20-24(33-27-26(19)20)15-29-9-7-28(8-10-29)14-18-11-17-5-3-4-6-25(17)34-18/h3-6,11-13,20,24H,7-10,14-16H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research & Development Curated by ChEMBL					Assay Description In vitro binding affinity towards human alpha-2B adrenergic receptor using [3H]-rauwolscine				Bioorg Med Chem Lett 13: 2719-25 (2003) BindingDB Entry DOI: 10.7270/Q2T43SGC
					More data for this Ligand-Target Pair