BDBM50322528 (2S,3S)-2-(3-Bromophenyl)-3,5,5-trimethylmorpholin-2-ol::CHEMBL1173276
SMILES: C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Br)c1
InChI Key: InChIKey=DHXSMGUKIICGAC-TVQRCGJNSA-N
Data: 13 IC50
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)) | BDBM50322528 ((2S,3S)-2-(3-Bromophenyl)-3,5,5-trimethylmorpholin...) | PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | 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 | |||||||||||||
Sodium-dependent noradrenaline transporter (Homo sapiens (Human)) | BDBM50322528 ((2S,3S)-2-(3-Bromophenyl)-3,5,5-trimethylmorpholin...) | Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 92 | 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 | |||||||||||||
Neuronal acetylcholine receptor Alpha-4/Beta-2 (Homo sapiens (Human)) | BDBM50322528 ((2S,3S)-2-(3-Bromophenyl)-3,5,5-trimethylmorpholin...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 55 | 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 | |||||||||||||
Acetylcholine receptor protein alpha chain/beta chain/delta chain /gamma chain (Homo sapiens (Human)) | BDBM50322528 ((2S,3S)-2-(3-Bromophenyl)-3,5,5-trimethylmorpholin...) | PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 18 | 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 | |||||||||||||
Neuronal acetylcholine receptor protein alpha-4/beta-4 subunit (Homo sapiens (Human)) | BDBM50322528 ((2S,3S)-2-(3-Bromophenyl)-3,5,5-trimethylmorpholin...) | PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 3 | 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)) | BDBM50322528 ((2S,3S)-2-(3-Bromophenyl)-3,5,5-trimethylmorpholin...) | PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 32 | 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 | |||||||||||||
Neuronal acetylcholine receptor protein alpha-4/beta-4 subunit (Homo sapiens (Human)) | BDBM50322528 ((2S,3S)-2-(3-Bromophenyl)-3,5,5-trimethylmorpholin...) | PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 1.10E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Research Triangle Institute Curated by ChEMBL | Assay Description Antagonist activity at human alpha4beta4 nAChR in HEK293 cells assessed as inhibition of carbamylcholine-induced radiolabeled Rb ion efflux | J Med Chem 54: 1441-8 (2011) Article DOI: 10.1021/jm1014555 BindingDB Entry DOI: 10.7270/Q2WW7HZ2 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Sodium-dependent dopamine transporter (Homo sapiens (Human)) | BDBM50322528 ((2S,3S)-2-(3-Bromophenyl)-3,5,5-trimethylmorpholin...) | NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 44 | n/a | n/a | n/a | n/a | n/a | n/a |
Research Triangle Institute Curated by ChEMBL | Assay Description Inhibition of human DAT in HEK293 cells assessed as inhibition of [3H]dopamine uptake | J Med Chem 54: 1441-8 (2011) Article DOI: 10.1021/jm1014555 BindingDB Entry DOI: 10.7270/Q2WW7HZ2 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Sodium-dependent noradrenaline transporter (Homo sapiens (Human)) | BDBM50322528 ((2S,3S)-2-(3-Bromophenyl)-3,5,5-trimethylmorpholin...) | Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 150 | n/a | n/a | n/a | n/a | n/a | n/a |
Research Triangle Institute Curated by ChEMBL | Assay Description Inhibition of human NET in HEK293 cells assessed as inhibition of [3H]norepinephrine uptake | J Med Chem 54: 1441-8 (2011) Article DOI: 10.1021/jm1014555 BindingDB Entry DOI: 10.7270/Q2WW7HZ2 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Sodium-dependent serotonin transporter (Homo sapiens (Human)) | BDBM50322528 ((2S,3S)-2-(3-Bromophenyl)-3,5,5-trimethylmorpholin...) | PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 390 | n/a | n/a | n/a | n/a | n/a | n/a |
Research Triangle Institute Curated by ChEMBL | Assay Description Inhibition of human SERT in HEK293 cells assessed as inhibition of [3H]serotonin uptake | J Med Chem 54: 1441-8 (2011) Article DOI: 10.1021/jm1014555 BindingDB Entry DOI: 10.7270/Q2WW7HZ2 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Neuronal acetylcholine receptor; alpha3/beta4 (Homo sapiens (Human)) | BDBM50322528 ((2S,3S)-2-(3-Bromophenyl)-3,5,5-trimethylmorpholin...) | PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 1.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Research Triangle Institute Curated by ChEMBL | Assay Description Antagonist activity at human alpha3beta4 nAChR in HEK293 cells assessed as inhibition of carbamylcholine-induced radiolabeled Rb ion efflux | J Med Chem 54: 1441-8 (2011) Article DOI: 10.1021/jm1014555 BindingDB Entry DOI: 10.7270/Q2WW7HZ2 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Neuronal acetylcholine receptor Alpha-4/Beta-2 (Homo sapiens (Human)) | BDBM50322528 ((2S,3S)-2-(3-Bromophenyl)-3,5,5-trimethylmorpholin...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 1.20E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Research Triangle Institute Curated by ChEMBL | Assay Description Antagonist activity at human alpha4beta2 nAChR in HEK293 cells assessed as inhibition of carbamylcholine-induced radiolabeled Rb ion efflux | J Med Chem 54: 1441-8 (2011) Article DOI: 10.1021/jm1014555 BindingDB Entry DOI: 10.7270/Q2WW7HZ2 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Sodium-dependent dopamine transporter (Homo sapiens (Human)) | BDBM50322528 ((2S,3S)-2-(3-Bromophenyl)-3,5,5-trimethylmorpholin...) | NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 334 | 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 |