BDBM50322525 (2S,3S)-2-(3-Nitrophenyl)-3,5,5-trimethylmorpholin-2-ol::CHEMBL1173280

SMILES: C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(c1)[N+]([O-])=O

InChI Key: InChIKey=MTLOYHNBLPYTSE-TVQRCGJNSA-N

Data: 7 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 7 hits for monomerid = 50322525   

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))	BDBM50322525 ((2S,3S)-2-(3-Nitrophenyl)-3,5,5-trimethylmorpholin...) Show SMILES C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(c1)[N+]([O-])=O |r| Show InChI InChI=1S/C13H18N2O4/c1-9-13(16,19-8-12(2,3)14-9)10-5-4-6-11(7-10)15(17)18/h4-7,9,14,16H,8H2,1-3H3/t9-,13+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	121	n/a	n/a	n/a	n/a	n/a	n/a
Barrow Neurological Institute Curated by ChEMBL					Assay Description Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK293 cells after 90 mins by scintillation counting				J Med Chem 53: 4731-48 (2010) Article DOI: 10.1021/jm1003232 BindingDB Entry DOI: 10.7270/Q2CF9Q9N
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50322525 ((2S,3S)-2-(3-Nitrophenyl)-3,5,5-trimethylmorpholin...) Show SMILES C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(c1)[N+]([O-])=O |r| Show InChI InChI=1S/C13H18N2O4/c1-9-13(16,19-8-12(2,3)14-9)10-5-4-6-11(7-10)15(17)18/h4-7,9,14,16H,8H2,1-3H3/t9-,13+/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1	n/a	n/a	n/a	n/a	n/a	n/a
Barrow Neurological Institute Curated by ChEMBL					Assay Description Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells after 90 mins by scintillation counting				J Med Chem 53: 4731-48 (2010) Article DOI: 10.1021/jm1003232 BindingDB Entry DOI: 10.7270/Q2CF9Q9N
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor Alpha-4/Beta-2 (Homo sapiens (Human))	BDBM50322525 ((2S,3S)-2-(3-Nitrophenyl)-3,5,5-trimethylmorpholin...) Show SMILES C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(c1)[N+]([O-])=O |r| Show InChI InChI=1S/C13H18N2O4/c1-9-13(16,19-8-12(2,3)14-9)10-5-4-6-11(7-10)15(17)18/h4-7,9,14,16H,8H2,1-3H3/t9-,13+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	48	n/a	n/a	n/a	n/a	n/a	n/a
Barrow Neurological Institute Curated by ChEMBL					Assay Description Antagonist activity at alpha4beta2 nicotinic receptor in human SH-EP1 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at...				J Med Chem 53: 4731-48 (2010) Article DOI: 10.1021/jm1003232 BindingDB Entry DOI: 10.7270/Q2CF9Q9N
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-4 subunit (Homo sapiens (Human))	BDBM50322525 ((2S,3S)-2-(3-Nitrophenyl)-3,5,5-trimethylmorpholin...) Show SMILES C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(c1)[N+]([O-])=O |r| Show InChI InChI=1S/C13H18N2O4/c1-9-13(16,19-8-12(2,3)14-9)10-5-4-6-11(7-10)15(17)18/h4-7,9,14,16H,8H2,1-3H3/t9-,13+/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Barrow Neurological Institute Curated by ChEMBL					Assay Description Antagonist activity at alpha4beta4 nicotinic receptor in human SH-EP1 cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx at...				J Med Chem 53: 4731-48 (2010) Article DOI: 10.1021/jm1003232 BindingDB Entry DOI: 10.7270/Q2CF9Q9N
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor; alpha3/beta4 (Homo sapiens (Human))	BDBM50322525 ((2S,3S)-2-(3-Nitrophenyl)-3,5,5-trimethylmorpholin...) Show SMILES C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(c1)[N+]([O-])=O |r| Show InChI InChI=1S/C13H18N2O4/c1-9-13(16,19-8-12(2,3)14-9)10-5-4-6-11(7-10)15(17)18/h4-7,9,14,16H,8H2,1-3H3/t9-,13+/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Barrow Neurological Institute Curated by ChEMBL					Assay Description Antagonist activity at alpha3beta4 nicotinic receptor in human SH-SY5Y cells assessed as inhibition varbamylcholine-induced radiolabeled Rb+ influx a...				J Med Chem 53: 4731-48 (2010) Article DOI: 10.1021/jm1003232 BindingDB Entry DOI: 10.7270/Q2CF9Q9N
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50322525 ((2S,3S)-2-(3-Nitrophenyl)-3,5,5-trimethylmorpholin...) Show SMILES C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(c1)[N+]([O-])=O |r| Show InChI InChI=1S/C13H18N2O4/c1-9-13(16,19-8-12(2,3)14-9)10-5-4-6-11(7-10)15(17)18/h4-7,9,14,16H,8H2,1-3H3/t9-,13+/m0/s1	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Barrow Neurological Institute Curated by ChEMBL					Assay Description Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells after 90 mins by scintillation counting				J Med Chem 53: 4731-48 (2010) Article DOI: 10.1021/jm1003232 BindingDB Entry DOI: 10.7270/Q2CF9Q9N
					More data for this Ligand-Target Pair
Acetylcholine receptor protein alpha chain/beta chain/delta chain /gamma chain (Homo sapiens (Human))	BDBM50322525 ((2S,3S)-2-(3-Nitrophenyl)-3,5,5-trimethylmorpholin...) Show SMILES C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(c1)[N+]([O-])=O |r| Show InChI InChI=1S/C13H18N2O4/c1-9-13(16,19-8-12(2,3)14-9)10-5-4-6-11(7-10)15(17)18/h4-7,9,14,16H,8H2,1-3H3/t9-,13+/m0/s1	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	96	n/a	n/a	n/a	n/a	n/a	n/a
Barrow Neurological Institute Curated by ChEMBL					Assay Description Antagonist activity at alpha-1-beta-1-gamma-delta nicotinic receptor in human TE671 cells assessed as inhibition varbamylcholine-induced radiolabeled...				J Med Chem 53: 4731-48 (2010) Article DOI: 10.1021/jm1003232 BindingDB Entry DOI: 10.7270/Q2CF9Q9N
					More data for this Ligand-Target Pair