Found 5 hits Enzyme Inhibition Constant Data Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kJ/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
Acetylcholinesterase
(542/542 = 100%)† (Homo sapiens (Human)) | BDBM50089616
(4a,12a-Dihydroxy-4,4,6a,12b-tetramethyl-9-(3,4,5-t...)Show SMILES COc1cc(cc(OC)c1OC)-c1cc2O[C@]3(C)CC[C@@]4(O)C(C)(C)C=CC(=O)[C@]4(C)[C@@]3(O)Cc2c(=O)o1 |r,c:26| Show InChI InChI=1S/C29H34O9/c1-25(2)9-8-22(30)27(4)28(25,32)11-10-26(3)29(27,33)15-17-19(38-26)14-18(37-24(17)31)16-12-20(34-5)23(36-7)21(13-16)35-6/h8-9,12-14,32-33H,10-11,15H2,1-7H3/t26-,27+,28-,29-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
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| 1.70 | -50.1 | n/a | n/a | n/a | n/a | n/a | 7.0 | 25 |
Mayo Clinic College of Medicine
| Assay Description Assays were conducted at 25 C in 20 mM sodium phosphate buffer (pH 7.0) and 0.01% bovine serum albumin unless otherwise noted. AChE concentrations we... |
Biochemistry 52: 7486-99 (2013)
Article DOI: 10.1021/bi401043w BindingDB Entry DOI: 10.7270/Q24X56GT |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Acetylcholinesterase
(542/542 = 100%)† (Homo sapiens (Human)) | BDBM50089616
(4a,12a-Dihydroxy-4,4,6a,12b-tetramethyl-9-(3,4,5-t...)Show SMILES COc1cc(cc(OC)c1OC)-c1cc2O[C@]3(C)CC[C@@]4(O)C(C)(C)C=CC(=O)[C@]4(C)[C@@]3(O)Cc2c(=O)o1 |r,c:26| Show InChI InChI=1S/C29H34O9/c1-25(2)9-8-22(30)27(4)28(25,32)11-10-26(3)29(27,33)15-17-19(38-26)14-18(37-24(17)31)16-12-20(34-5)23(36-7)21(13-16)35-6/h8-9,12-14,32-33H,10-11,15H2,1-7H3/t26-,27+,28-,29-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
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| 1.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
New York Structural Biology Center
Curated by ChEMBL
| Assay Description Inhibition of human acetylcholinesterase |
ACS Med Chem Lett 4: 1091-6 (2013)
Article DOI: 10.1021/ml400304w BindingDB Entry DOI: 10.7270/Q2VT1W2P |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Acetylcholinesterase
(542/542 = 100%)† (Homo sapiens (Human)) | BDBM50089616
(4a,12a-Dihydroxy-4,4,6a,12b-tetramethyl-9-(3,4,5-t...)Show SMILES COc1cc(cc(OC)c1OC)-c1cc2O[C@]3(C)CC[C@@]4(O)C(C)(C)C=CC(=O)[C@]4(C)[C@@]3(O)Cc2c(=O)o1 |r,c:26| Show InChI InChI=1S/C29H34O9/c1-25(2)9-8-22(30)27(4)28(25,32)11-10-26(3)29(27,33)15-17-19(38-26)14-18(37-24(17)31)16-12-20(34-5)23(36-7)21(13-16)35-6/h8-9,12-14,32-33H,10-11,15H2,1-7H3/t26-,27+,28-,29-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
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| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
Alchemical Research, LLC
Curated by ChEMBL
| Assay Description Inhibition of AChE-induced amyloid beta aggregation |
Bioorg Med Chem Lett 21: 2687-91 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.041 BindingDB Entry DOI: 10.7270/Q27W6CH9 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Acetylcholinesterase
(542/542 = 100%)† (Homo sapiens (Human)) | BDBM50089616
(4a,12a-Dihydroxy-4,4,6a,12b-tetramethyl-9-(3,4,5-t...)Show SMILES COc1cc(cc(OC)c1OC)-c1cc2O[C@]3(C)CC[C@@]4(O)C(C)(C)C=CC(=O)[C@]4(C)[C@@]3(O)Cc2c(=O)o1 |r,c:26| Show InChI InChI=1S/C29H34O9/c1-25(2)9-8-22(30)27(4)28(25,32)11-10-26(3)29(27,33)15-17-19(38-26)14-18(37-24(17)31)16-12-20(34-5)23(36-7)21(13-16)35-6/h8-9,12-14,32-33H,10-11,15H2,1-7H3/t26-,27+,28-,29-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
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Similars
| PDB Article PubMed
| n/a | n/a | 7.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Alchemical Research, LLC
Curated by ChEMBL
| Assay Description Inhibition of human AChE |
Bioorg Med Chem Lett 25: 4848-53 (2015)
Article DOI: 10.1016/j.bmcl.2015.06.047 BindingDB Entry DOI: 10.7270/Q2668G1T |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Acetylcholinesterase
(542/542 = 100%)† (Homo sapiens (Human)) | BDBM50089616
(4a,12a-Dihydroxy-4,4,6a,12b-tetramethyl-9-(3,4,5-t...)Show SMILES COc1cc(cc(OC)c1OC)-c1cc2O[C@]3(C)CC[C@@]4(O)C(C)(C)C=CC(=O)[C@]4(C)[C@@]3(O)Cc2c(=O)o1 |r,c:26| Show InChI InChI=1S/C29H34O9/c1-25(2)9-8-22(30)27(4)28(25,32)11-10-26(3)29(27,33)15-17-19(38-26)14-18(37-24(17)31)16-12-20(34-5)23(36-7)21(13-16)35-6/h8-9,12-14,32-33H,10-11,15H2,1-7H3/t26-,27+,28-,29-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
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CHEMBL MCE MMDB PC cid PC sid PDB UniChem
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| PDB PubMed
| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
Kitasato University
Curated by ChEMBL
| Assay Description Inhibitory activity against Acetylcholinesterase |
Bioorg Med Chem Lett 10: 1315-6 (2000)
BindingDB Entry DOI: 10.7270/Q23B5ZCD |
More data for this Ligand-Target Pair | 3D Structure (crystal) |