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SMILES: OC1(N2CCCN=C2c2ccccc12)c1ccc2OCOc2c1

InChI Key: InChIKey=WCGSHYCCXQCRIA-UHFFFAOYSA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 50118266   

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 dopamine transporter (Homo sapiens (Human))	BDBM50118266 (9-Benzo[1,3]dioxol-5-yl-1,2,3,9-tetrahydro-4,9a-di...) Show SMILES OC1(N2CCCN=C2c2ccccc12)c1ccc2OCOc2c1 |c:6| Show InChI InChI=1S/C18H16N2O3/c21-18(12-6-7-15-16(10-12)23-11-22-15)14-5-2-1-4-13(14)17-19-8-3-9-20(17)18/h1-2,4-7,10,21H,3,8-9,11H2	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	2.55	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Drew University Curated by ChEMBL					Assay Description Displacement of [125I]- RTI-55 from Dopamine transporter expressed in HEK cells				J Med Chem 45: 4097-109 (2002) BindingDB Entry DOI: 10.7270/Q2MC90R8
					More data for this Ligand-Target Pair
Sodium-dependent noradrenaline transporter (Homo sapiens (Human))	BDBM50118266 (9-Benzo[1,3]dioxol-5-yl-1,2,3,9-tetrahydro-4,9a-di...) Show SMILES OC1(N2CCCN=C2c2ccccc12)c1ccc2OCOc2c1 |c:6| Show InChI InChI=1S/C18H16N2O3/c21-18(12-6-7-15-16(10-12)23-11-22-15)14-5-2-1-4-13(14)17-19-8-3-9-20(17)18/h1-2,4-7,10,21H,3,8-9,11H2	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	8.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Drew University Curated by ChEMBL					Assay Description Ability to displace [125I]- RTI-55 binding at the Norepinephrine transporter site on HEK cells expressing cDNA for the human transporter (hNET)				J Med Chem 45: 4097-109 (2002) BindingDB Entry DOI: 10.7270/Q2MC90R8
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50118266 (9-Benzo[1,3]dioxol-5-yl-1,2,3,9-tetrahydro-4,9a-di...) Show SMILES OC1(N2CCCN=C2c2ccccc12)c1ccc2OCOc2c1 |c:6| Show InChI InChI=1S/C18H16N2O3/c21-18(12-6-7-15-16(10-12)23-11-22-15)14-5-2-1-4-13(14)17-19-8-3-9-20(17)18/h1-2,4-7,10,21H,3,8-9,11H2	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	25.6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Drew University Curated by ChEMBL					Assay Description Displacement of [125I]- RTI-55 from Serotonin transporter expressed in HEK cells				J Med Chem 45: 4097-109 (2002) BindingDB Entry DOI: 10.7270/Q2MC90R8
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50118266 (9-Benzo[1,3]dioxol-5-yl-1,2,3,9-tetrahydro-4,9a-di...) Show SMILES OC1(N2CCCN=C2c2ccccc12)c1ccc2OCOc2c1 |c:6| Show InChI InChI=1S/C18H16N2O3/c21-18(12-6-7-15-16(10-12)23-11-22-15)14-5-2-1-4-13(14)17-19-8-3-9-20(17)18/h1-2,4-7,10,21H,3,8-9,11H2	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.09	n/a	n/a	n/a	n/a	n/a	n/a
Drew University Curated by ChEMBL					Assay Description Inhibition of [3H]WIN-35428 radioligand binding to the Dopamine Transporter in guinea pig striatal membrane				J Med Chem 45: 4097-109 (2002) BindingDB Entry DOI: 10.7270/Q2MC90R8
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50118266 (9-Benzo[1,3]dioxol-5-yl-1,2,3,9-tetrahydro-4,9a-di...) Show SMILES OC1(N2CCCN=C2c2ccccc12)c1ccc2OCOc2c1 |c:6| Show InChI InChI=1S/C18H16N2O3/c21-18(12-6-7-15-16(10-12)23-11-22-15)14-5-2-1-4-13(14)17-19-8-3-9-20(17)18/h1-2,4-7,10,21H,3,8-9,11H2	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.21	n/a	n/a	n/a	n/a	n/a	n/a
Drew University Curated by ChEMBL					Assay Description Ability to block the uptake of 5-HT at the Dopamine transporter of HEK cells expressing cDNA for the human transporter (hDAT)				J Med Chem 45: 4097-109 (2002) BindingDB Entry DOI: 10.7270/Q2MC90R8
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50118266 (9-Benzo[1,3]dioxol-5-yl-1,2,3,9-tetrahydro-4,9a-di...) Show SMILES OC1(N2CCCN=C2c2ccccc12)c1ccc2OCOc2c1 |c:6| Show InChI InChI=1S/C18H16N2O3/c21-18(12-6-7-15-16(10-12)23-11-22-15)14-5-2-1-4-13(14)17-19-8-3-9-20(17)18/h1-2,4-7,10,21H,3,8-9,11H2	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	83	n/a	n/a	n/a	n/a	n/a	n/a
Drew University Curated by ChEMBL					Assay Description Inhibition of 5-HT uptake in HEK cells expressing human serotonin transporter (hSERT)				J Med Chem 45: 4097-109 (2002) BindingDB Entry DOI: 10.7270/Q2MC90R8
					More data for this Ligand-Target Pair
Sodium-dependent noradrenaline transporter (Homo sapiens (Human))	BDBM50118266 (9-Benzo[1,3]dioxol-5-yl-1,2,3,9-tetrahydro-4,9a-di...) Show SMILES OC1(N2CCCN=C2c2ccccc12)c1ccc2OCOc2c1 |c:6| Show InChI InChI=1S/C18H16N2O3/c21-18(12-6-7-15-16(10-12)23-11-22-15)14-5-2-1-4-13(14)17-19-8-3-9-20(17)18/h1-2,4-7,10,21H,3,8-9,11H2	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.620	n/a	n/a	n/a	n/a	n/a	n/a
Drew University Curated by ChEMBL					Assay Description Inhibition of NE uptake in HEK cells expressing human noradrenaline transporter (hNET)				J Med Chem 45: 4097-109 (2002) BindingDB Entry DOI: 10.7270/Q2MC90R8
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Rattus norvegicus (rat))	BDBM50118266 (9-Benzo[1,3]dioxol-5-yl-1,2,3,9-tetrahydro-4,9a-di...) Show SMILES OC1(N2CCCN=C2c2ccccc12)c1ccc2OCOc2c1 |c:6| Show InChI InChI=1S/C18H16N2O3/c21-18(12-6-7-15-16(10-12)23-11-22-15)14-5-2-1-4-13(14)17-19-8-3-9-20(17)18/h1-2,4-7,10,21H,3,8-9,11H2	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.94	n/a	n/a	n/a	n/a	n/a	n/a
Drew University Curated by ChEMBL					Assay Description Ability to displace [3H]WIN-35428 from Dopamine Transporter of rat striatal membrane				J Med Chem 45: 4097-109 (2002) BindingDB Entry DOI: 10.7270/Q2MC90R8
					More data for this Ligand-Target Pair