BDBM50146501 (3R,3aS)-3-{4-[3-(2,5-Difluoro-phenyl)-2-methyl-allyl]-piperazin-1-ylmethyl}-7,8-dimethoxy-3a,4-dihydro-3H-chromeno[4,3-c]isoxazole::CHEMBL319119

SMILES: COc1cc2OC[C@H]3[C@H](CN4CCN(C\C(C)=C\c5cc(F)ccc5F)CC4)ON=C3c2cc1OC

InChI Key: InChIKey=NDIXVNRNAFQAJZ-HNQXZTCOSA-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 = 50146501   

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
Alpha-2C adrenergic receptor (Homo sapiens (Human))	BDBM50146501 ((3R,3aS)-3-{4-[3-(2,5-Difluoro-phenyl)-2-methyl-al...) Show SMILES COc1cc2OC[C@H]3[C@H](CN4CCN(C\C(C)=C\c5cc(F)ccc5F)CC4)ON=C3c2cc1OC |c:31| Show InChI InChI=1S/C27H31F2N3O4/c1-17(10-18-11-19(28)4-5-22(18)29)14-31-6-8-32(9-7-31)15-26-21-16-35-23-13-25(34-3)24(33-2)12-20(23)27(21)30-36-26/h4-5,10-13,21,26H,6-9,14-16H2,1-3H3/b17-10+/t21-,26-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.200	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 to human alpha-2C adrenergic receptor				Bioorg Med Chem Lett 14: 2917-22 (2004) Article DOI: 10.1016/j.bmcl.2004.03.031 BindingDB Entry DOI: 10.7270/Q20864SM
					More data for this Ligand-Target Pair
Alpha-2A adrenergic receptor (Homo sapiens (Human))	BDBM50146501 ((3R,3aS)-3-{4-[3-(2,5-Difluoro-phenyl)-2-methyl-al...) Show SMILES COc1cc2OC[C@H]3[C@H](CN4CCN(C\C(C)=C\c5cc(F)ccc5F)CC4)ON=C3c2cc1OC |c:31| Show InChI InChI=1S/C27H31F2N3O4/c1-17(10-18-11-19(28)4-5-22(18)29)14-31-6-8-32(9-7-31)15-26-21-16-35-23-13-25(34-3)24(33-2)12-20(23)27(21)30-36-26/h4-5,10-13,21,26H,6-9,14-16H2,1-3H3/b17-10+/t21-,26-/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.300	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 to the human alpha-2A adrenergic receptor				Bioorg Med Chem Lett 14: 2917-22 (2004) Article DOI: 10.1016/j.bmcl.2004.03.031 BindingDB Entry DOI: 10.7270/Q20864SM
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50146501 ((3R,3aS)-3-{4-[3-(2,5-Difluoro-phenyl)-2-methyl-al...) Show SMILES COc1cc2OC[C@H]3[C@H](CN4CCN(C\C(C)=C\c5cc(F)ccc5F)CC4)ON=C3c2cc1OC |c:31| Show InChI InChI=1S/C27H31F2N3O4/c1-17(10-18-11-19(28)4-5-22(18)29)14-31-6-8-32(9-7-31)15-26-21-16-35-23-13-25(34-3)24(33-2)12-20(23)27(21)30-36-26/h4-5,10-13,21,26H,6-9,14-16H2,1-3H3/b17-10+/t21-,26-/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.20	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 serotonin transporter				Bioorg Med Chem Lett 14: 2917-22 (2004) Article DOI: 10.1016/j.bmcl.2004.03.031 BindingDB Entry DOI: 10.7270/Q20864SM
					More data for this Ligand-Target Pair