BDBM50247039 CHEMBL4085107

SMILES: CCOC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2CCc1c[nH]c2ccccc12

InChI Key: InChIKey=LQMGKXYFUDTDEN-FOMRGXAKSA-N

Data: 4 KI  1 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 5 hits for monomerid = 50247039   

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 (Rattus norvegicus (rat))	BDBM50247039 (CHEMBL4085107) Show SMILES CCOC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2CCc1c[nH]c2ccccc12 |r,TLB:12:11:28:7.8,THB:3:5:28:7.8| Show InChI InChI=1S/C33H34F2N2O3/c1-2-39-33(38)31-29-16-15-26(37(29)18-17-23-20-36-28-6-4-3-5-27(23)28)19-30(31)40-32(21-7-11-24(34)12-8-21)22-9-13-25(35)14-10-22/h3-14,20,26,29-32,36H,2,15-19H2,1H3/t26?,29?,30-,31+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	26	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute on Drug Abuse-Intramural Research Program Curated by ChEMBL					Assay Description Displacement of [3H]WIN35428 from Sprague-Dawley rat brain DAT after 120 mins by liquid scintillation counting method				J Med Chem 60: 10172-10187 (2017) Article DOI: 10.1021/acs.jmedchem.7b01454 BindingDB Entry DOI: 10.7270/Q2NG4T2P
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50247039 (CHEMBL4085107) Show SMILES CCOC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2CCc1c[nH]c2ccccc12 |r,TLB:12:11:28:7.8,THB:3:5:28:7.8| Show InChI InChI=1S/C33H34F2N2O3/c1-2-39-33(38)31-29-16-15-26(37(29)18-17-23-20-36-28-6-4-3-5-27(23)28)19-30(31)40-32(21-7-11-24(34)12-8-21)22-9-13-25(35)14-10-22/h3-14,20,26,29-32,36H,2,15-19H2,1H3/t26?,29?,30-,31+/m0/s1	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	147	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute on Drug Abuse-Intramural Research Program Curated by ChEMBL					Assay Description Inhibition of [3H]WIN5428 uptake at wild type human DAT expressed in African green monkey COS7 cells after 90 mins				J Med Chem 60: 10172-10187 (2017) Article DOI: 10.1021/acs.jmedchem.7b01454 BindingDB Entry DOI: 10.7270/Q2NG4T2P
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50247039 (CHEMBL4085107) Show SMILES CCOC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2CCc1c[nH]c2ccccc12 |r,TLB:12:11:28:7.8,THB:3:5:28:7.8| Show InChI InChI=1S/C33H34F2N2O3/c1-2-39-33(38)31-29-16-15-26(37(29)18-17-23-20-36-28-6-4-3-5-27(23)28)19-30(31)40-32(21-7-11-24(34)12-8-21)22-9-13-25(35)14-10-22/h3-14,20,26,29-32,36H,2,15-19H2,1H3/t26?,29?,30-,31+/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	746	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute on Drug Abuse-Intramural Research Program Curated by ChEMBL					Assay Description Displacement of [3H]citalopram from Sprague-Dawley rat brain SERT after 60 mins by liquid scintillation counting method				J Med Chem 60: 10172-10187 (2017) Article DOI: 10.1021/acs.jmedchem.7b01454 BindingDB Entry DOI: 10.7270/Q2NG4T2P
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50247039 (CHEMBL4085107) Show SMILES CCOC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2CCc1c[nH]c2ccccc12 |r,TLB:12:11:28:7.8,THB:3:5:28:7.8| Show InChI InChI=1S/C33H34F2N2O3/c1-2-39-33(38)31-29-16-15-26(37(29)18-17-23-20-36-28-6-4-3-5-27(23)28)19-30(31)40-32(21-7-11-24(34)12-8-21)22-9-13-25(35)14-10-22/h3-14,20,26,29-32,36H,2,15-19H2,1H3/t26?,29?,30-,31+/m0/s1	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	944	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute on Drug Abuse-Intramural Research Program Curated by ChEMBL					Assay Description Inhibition of [3H]DA uptake at wild type human DAT expressed in African green monkey COS7 cells after 5 mins by beta scintillation counting method				J Med Chem 60: 10172-10187 (2017) Article DOI: 10.1021/acs.jmedchem.7b01454 BindingDB Entry DOI: 10.7270/Q2NG4T2P
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50247039 (CHEMBL4085107) Show SMILES CCOC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2CCc1c[nH]c2ccccc12 |r,TLB:12:11:28:7.8,THB:3:5:28:7.8| Show InChI InChI=1S/C33H34F2N2O3/c1-2-39-33(38)31-29-16-15-26(37(29)18-17-23-20-36-28-6-4-3-5-27(23)28)19-30(31)40-32(21-7-11-24(34)12-8-21)22-9-13-25(35)14-10-22/h3-14,20,26,29-32,36H,2,15-19H2,1H3/t26?,29?,30-,31+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
National Institute on Drug Abuse-Intramural Research Program Curated by ChEMBL					Assay Description Displacement of [3H]Dofetilide from human ERG expressed in HEK cells after 180 mins by scintillation counting method				J Med Chem 60: 10172-10187 (2017) Article DOI: 10.1021/acs.jmedchem.7b01454 BindingDB Entry DOI: 10.7270/Q2NG4T2P
					More data for this Ligand-Target Pair