BDBM388489 US9944618, Compound ID No. 23

SMILES: CNC[C@@H]([C@H](OCC(=O)N1CCOCC1)c1ccccc1)c1ccc2ccccc2c1

InChI Key: InChIKey=RLWDFQXBVPUYFD-AOYPEHQESA-N

Data: 3 KI  3 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 6 hits for monomerid = 388489   

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 noradrenaline transporter (Homo sapiens (Human))	BDBM388489 (US9944618, Compound ID No. 23) Show SMILES CNC[C@@H]([C@H](OCC(=O)N1CCOCC1)c1ccccc1)c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C26H30N2O3/c1-27-18-24(23-12-11-20-7-5-6-10-22(20)17-23)26(21-8-3-2-4-9-21)31-19-25(29)28-13-15-30-16-14-28/h2-12,17,24,26-27H,13-16,18-19H2,1H3/t24-,26-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute					Assay Description NET: This protocol was designed to measure inhibition of uptake by the human norepinephrine transporter. The reagents were human NET (HEK293F) cells,...				Bioorg Med Chem Lett 19: 1164-7 (2009) BindingDB Entry DOI: 10.7270/Q26D5WBR
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM388489 (US9944618, Compound ID No. 23) Show SMILES CNC[C@@H]([C@H](OCC(=O)N1CCOCC1)c1ccccc1)c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C26H30N2O3/c1-27-18-24(23-12-11-20-7-5-6-10-22(20)17-23)26(21-8-3-2-4-9-21)31-19-25(29)28-13-15-30-16-14-28/h2-12,17,24,26-27H,13-16,18-19H2,1H3/t24-,26-/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	5.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute					Assay Description SERT: This protocol was designed to measure inhibition of uptake by the human serotonin transporter. The reagents were human SERT (HEK293F) cells, fl...				Bioorg Med Chem Lett 19: 1164-7 (2009) BindingDB Entry DOI: 10.7270/Q26D5WBR
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM388489 (US9944618, Compound ID No. 23) Show SMILES CNC[C@@H]([C@H](OCC(=O)N1CCOCC1)c1ccccc1)c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C26H30N2O3/c1-27-18-24(23-12-11-20-7-5-6-10-22(20)17-23)26(21-8-3-2-4-9-21)31-19-25(29)28-13-15-30-16-14-28/h2-12,17,24,26-27H,13-16,18-19H2,1H3/t24-,26-/m1/s1	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	65.6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute					Assay Description DAT: This protocol was designed to measure inhibition of uptake by the human dopamine transporter. The reagents were human DAT (HEK293F) cells, GBR 1...				Bioorg Med Chem Lett 19: 1164-7 (2009) BindingDB Entry DOI: 10.7270/Q26D5WBR
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM388489 (US9944618, Compound ID No. 23) Show SMILES CNC[C@@H]([C@H](OCC(=O)N1CCOCC1)c1ccccc1)c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C26H30N2O3/c1-27-18-24(23-12-11-20-7-5-6-10-22(20)17-23)26(21-8-3-2-4-9-21)31-19-25(29)28-13-15-30-16-14-28/h2-12,17,24,26-27H,13-16,18-19H2,1H3/t24-,26-/m1/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute					Assay Description Cytochrome P450 3A4 and 2D6:Recombinant enzymes, 3A4 and 2D6, generated using the ABL yeast expression system were used. For CYP3A4, the enzyme amou...				Bioorg Med Chem Lett 19: 1164-7 (2009) BindingDB Entry DOI: 10.7270/Q26D5WBR
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM388489 (US9944618, Compound ID No. 23) Show SMILES CNC[C@@H]([C@H](OCC(=O)N1CCOCC1)c1ccccc1)c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C26H30N2O3/c1-27-18-24(23-12-11-20-7-5-6-10-22(20)17-23)26(21-8-3-2-4-9-21)31-19-25(29)28-13-15-30-16-14-28/h2-12,17,24,26-27H,13-16,18-19H2,1H3/t24-,26-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute					Assay Description HERG: The pre- and post-compound hERG current was evoked by a single voltage pulse consisting of a 20 s period holding at −70 mV, a 160 ms step...				Bioorg Med Chem Lett 19: 1164-7 (2009) BindingDB Entry DOI: 10.7270/Q26D5WBR
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM388489 (US9944618, Compound ID No. 23) Show SMILES CNC[C@@H]([C@H](OCC(=O)N1CCOCC1)c1ccccc1)c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C26H30N2O3/c1-27-18-24(23-12-11-20-7-5-6-10-22(20)17-23)26(21-8-3-2-4-9-21)31-19-25(29)28-13-15-30-16-14-28/h2-12,17,24,26-27H,13-16,18-19H2,1H3/t24-,26-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute					Assay Description Cytochrome P450 3A4 and 2D6:Recombinant enzymes, 3A4 and 2D6, generated using the ABL yeast expression system were used. For CYP3A4, the enzyme amou...				Bioorg Med Chem Lett 19: 1164-7 (2009) BindingDB Entry DOI: 10.7270/Q26D5WBR
					More data for this Ligand-Target Pair