BDBM388521 US9944618, Compound ID No. 55

SMILES: CNC[C@@H]([C@H](O)c1cccnc1)c1ccc(OC)c(C)c1

InChI Key: InChIKey=VGYNYEFIVWGCPR-NVXWUHKLSA-N

Data: 3 KI  2 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 = 388521   

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 (Homo sapiens (Human))	BDBM388521 (US9944618, Compound ID No. 55) Show SMILES CNC[C@@H]([C@H](O)c1cccnc1)c1ccc(OC)c(C)c1 |r| Show InChI InChI=1S/C17H22N2O2/c1-12-9-13(6-7-16(12)21-3)15(11-18-2)17(20)14-5-4-8-19-10-14/h4-10,15,17-18,20H,11H2,1-3H3/t15-,17-/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.80	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 noradrenaline transporter (Homo sapiens (Human))	BDBM388521 (US9944618, Compound ID No. 55) Show SMILES CNC[C@@H]([C@H](O)c1cccnc1)c1ccc(OC)c(C)c1 |r| Show InChI InChI=1S/C17H22N2O2/c1-12-9-13(6-7-16(12)21-3)15(11-18-2)17(20)14-5-4-8-19-10-14/h4-10,15,17-18,20H,11H2,1-3H3/t15-,17-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	4.60	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 dopamine transporter (Homo sapiens (Human))	BDBM388521 (US9944618, Compound ID No. 55) Show SMILES CNC[C@@H]([C@H](O)c1cccnc1)c1ccc(OC)c(C)c1 |r| Show InChI InChI=1S/C17H22N2O2/c1-12-9-13(6-7-16(12)21-3)15(11-18-2)17(20)14-5-4-8-19-10-14/h4-10,15,17-18,20H,11H2,1-3H3/t15-,17-/m1/s1	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.64E+3	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))	BDBM388521 (US9944618, Compound ID No. 55) Show SMILES CNC[C@@H]([C@H](O)c1cccnc1)c1ccc(OC)c(C)c1 |r| Show InChI InChI=1S/C17H22N2O2/c1-12-9-13(6-7-16(12)21-3)15(11-18-2)17(20)14-5-4-8-19-10-14/h4-10,15,17-18,20H,11H2,1-3H3/t15-,17-/m1/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	810	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
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM388521 (US9944618, Compound ID No. 55) Show SMILES CNC[C@@H]([C@H](O)c1cccnc1)c1ccc(OC)c(C)c1 |r| Show InChI InChI=1S/C17H22N2O2/c1-12-9-13(6-7-16(12)21-3)15(11-18-2)17(20)14-5-4-8-19-10-14/h4-10,15,17-18,20H,11H2,1-3H3/t15-,17-/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