BDBM50149201 3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYDRO-9-ACRIDINYL)AMINO]ETHYL]-1H-1,2,3-TRIAZOL-5-YL]HEXYL]-PHENANTHRIDINIUM::3,8-Diamino-6-phenyl-5-(6-{3-[2-(1,2,3,4-tetrahydro-acridin-9-ylamino)-ethyl]-3H-[1,2,3]triazol-4-yl}-hexyl)-phenanthridinium::CHEMBL117651
SMILES: Nc1ccc2c(c1)c(-c1ccccc1)n(CCCCCCc1cnnn1CCNc1c3CCCCc3nc3ccccc13)c1cc(=[NH2+])ccc21
InChI Key: InChIKey=ISUOMOOYAOQQPZ-UHFFFAOYSA-O
Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kcal/mole | IC50 nM | Kd nM | EC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
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Acetylcholinesterase (Tetronarce californica (Pacific electric ray) (Tor...) | BDBM50149201![]() (3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYD...) | PDB MMDB UniProtKB/SwissProt GoogleScholar | CHEMBL PC cid PC sid PDB UniChem Similars | Article PubMed | 0.0770 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Siena Curated by ChEMBL | Assay Description Inhibition of Torpedo californica AChE | J Med Chem 51: 3154-70 (2008) Article DOI: 10.1021/jm701253t BindingDB Entry DOI: 10.7270/Q22Z16D4 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Acetylcholinesterase (Mus musculus (mouse)) | BDBM50149201![]() (3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYD...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank GoogleScholar | CHEMBL PC cid PC sid PDB UniChem Similars | PDB Article PubMed | 0.410 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Siena Curated by ChEMBL | Assay Description Binding affinity to mouse AChE | J Med Chem 51: 3154-70 (2008) Article DOI: 10.1021/jm701253t BindingDB Entry DOI: 10.7270/Q22Z16D4 | |||||||||||
More data for this Ligand-Target Pair | ![]() 3D Structure (crystal) | ||||||||||||
Butyrylcholinesterase (Mus musculus (Mouse)) | BDBM50149201![]() (3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYD...) | Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar | CHEMBL PC cid PC sid PDB UniChem Similars | Article PubMed | 0.720 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Siena Curated by ChEMBL | Assay Description Inhibition of mouse BuChE | J Med Chem 51: 3154-70 (2008) Article DOI: 10.1021/jm701253t BindingDB Entry DOI: 10.7270/Q22Z16D4 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Acetylcholinesterase (Homo sapiens (Human)) | BDBM50149201![]() (3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYD...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar | CHEMBL PC cid PC sid PDB UniChem Similars | PDB Article PubMed | n/a | n/a | n/a | 77 | n/a | n/a | n/a | n/a | n/a |
Institut de Chimie des Substances Naturelles Curated by ChEMBL | Assay Description Binding affinity to acetylcholine esterase (unknown origin) | Bioorg Med Chem 22: 4474-89 (2014) Article DOI: 10.1016/j.bmc.2014.04.019 BindingDB Entry DOI: 10.7270/Q29K4CW0 | |||||||||||
More data for this Ligand-Target Pair | ![]() 3D Structure (crystal) | ||||||||||||
Acetylcholinesterase (Electrophorus electricus (Electric eel)) | BDBM50149201![]() (3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYD...) | UniProtKB/SwissProt GoogleScholar | CHEMBL PC cid PC sid PDB UniChem Similars | Article PubMed | n/a | n/a | n/a | 0.0330 | n/a | n/a | n/a | n/a | n/a |
University of Groningen Curated by ChEMBL | Assay Description Binding affinity to electric eel AChE after 24 hrs by LC/MS-SIM analysis | J Med Chem 61: 9395-9409 (2018) Article DOI: 10.1021/acs.jmedchem.8b00266 BindingDB Entry DOI: 10.7270/Q2765J0C | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Acetylcholinesterase (Mus musculus (mouse)) | BDBM50149201![]() (3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYD...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank GoogleScholar | CHEMBL PC cid PC sid PDB UniChem Similars | PDB Article PubMed | n/a | n/a | n/a | 0.0330 | n/a | n/a | n/a | n/a | n/a |
University of Groningen Curated by ChEMBL | Assay Description Inhibition of mouse AChE active site after 12 hrs by LC/MS-SIM analysis | J Med Chem 61: 9395-9409 (2018) Article DOI: 10.1021/acs.jmedchem.8b00266 BindingDB Entry DOI: 10.7270/Q2765J0C | |||||||||||
More data for this Ligand-Target Pair | ![]() 3D Structure (crystal) | ||||||||||||
Acetylcholinesterase (Mus musculus (mouse)) | BDBM50149201![]() (3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYD...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank GoogleScholar | CHEMBL PC cid PC sid PDB UniChem Similars | PDB Article PubMed | n/a | n/a | n/a | 0.000410 | n/a | n/a | n/a | n/a | n/a |
Sunesis Pharmaceuticals Inc Curated by ChEMBL | Assay Description Dissociation constant towards Acetylcholinesterase in mouse | J Med Chem 47: 3463-82 (2004) Article DOI: 10.1021/jm040031v BindingDB Entry DOI: 10.7270/Q2NC61ZJ | |||||||||||
More data for this Ligand-Target Pair | ![]() 3D Structure (crystal) |