Found 13 hits Enz. Inhib. hit(s) with all data for entry = 50033273 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
(Homo sapiens (Human)) | BDBM50089619
(9-(3,4-Dimethoxy-phenyl)-4a,12a-dihydroxy-4,4,6a,1...)Show SMILES COc1ccc(cc1OC)-c1cc2O[C@]3(C)CC[C@@]4(O)C(C)(C)C=CC(=O)[C@]4(C)[C@@]3(O)Cc2c(=O)o1 |c:24| Show InChI InChI=1S/C28H32O8/c1-24(2)10-9-22(29)26(4)27(24,31)12-11-25(3)28(26,32)15-17-20(36-25)14-19(35-23(17)30)16-7-8-18(33-5)21(13-16)34-6/h7-10,13-14,31-32H,11-12,15H2,1-6H3/t25-,26+,27-,28-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD 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 |
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 | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50342601
(CHEMBL1255901 | Huperzine A)Show SMILES C\C=C1/[C@@H]2Cc3[nH]c(=O)ccc3[C@]1(N)CC(C)=C2 |r,c:18,TLB:1:2:11.5.4:17.14.15| Show InChI InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10-,15-/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 5 | 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 | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM8960
((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...)Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL DrugBank MCE PC cid PC sid PDB UniChem
Patents
Similars
| DrugBank PDB Article PubMed
| 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
(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
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE MMDB PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| 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) |
Cholinesterase
(Homo sapiens (Human)) | BDBM8961
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem
Patents
Similars
| PDB Article PubMed
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Alchemical Research, LLC
Curated by ChEMBL
| Assay Description Inhibition of BChE |
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) |
Cholinesterase
(Homo sapiens (Human)) | BDBM10620
((S)-3-(1-(dimethylamino)ethyl)phenyl ethyl(methyl)...)Show InChI InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem
Patents
Similars
| DrugBank Article PubMed
| n/a | n/a | 49 | n/a | n/a | n/a | n/a | n/a | n/a |
Alchemical Research, LLC
Curated by ChEMBL
| Assay Description Inhibition of BChE |
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 | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM10620
((S)-3-(1-(dimethylamino)ethyl)phenyl ethyl(methyl)...)Show InChI InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem
Patents
Similars
| DrugBank Article PubMed
| n/a | n/a | 54 | 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 | |
Cholinesterase
(Homo sapiens (Human)) | BDBM50342601
(CHEMBL1255901 | Huperzine A)Show SMILES C\C=C1/[C@@H]2Cc3[nH]c(=O)ccc3[C@]1(N)CC(C)=C2 |r,c:18,TLB:1:2:11.5.4:17.14.15| Show InChI InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10-,15-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 100 | n/a | n/a | n/a | n/a | n/a | n/a |
Alchemical Research, LLC
Curated by ChEMBL
| Assay Description Inhibition of BChE |
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 | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM8961
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem
Patents
Similars
| PDB Article PubMed
| n/a | n/a | 200 | 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
(Homo sapiens (Human)) | BDBM10404
((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetrac...)Show SMILES COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:12| Show InChI InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem
Patents
Similars
| DrugBank PDB Article PubMed
| n/a | n/a | 350 | 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) |
Cholinesterase
(Homo sapiens (Human)) | BDBM8960
((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...)Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL DrugBank MCE PC cid PC sid PDB UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 7.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Alchemical Research, LLC
Curated by ChEMBL
| Assay Description Inhibition of BChE |
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 | |
Cholinesterase
(Homo sapiens (Human)) | BDBM50089619
(9-(3,4-Dimethoxy-phenyl)-4a,12a-dihydroxy-4,4,6a,1...)Show SMILES COc1ccc(cc1OC)-c1cc2O[C@]3(C)CC[C@@]4(O)C(C)(C)C=CC(=O)[C@]4(C)[C@@]3(O)Cc2c(=O)o1 |c:24| Show InChI InChI=1S/C28H32O8/c1-24(2)10-9-22(29)26(4)27(24,31)12-11-25(3)28(26,32)15-17-20(36-25)14-19(35-23(17)30)16-7-8-18(33-5)21(13-16)34-6/h7-10,13-14,31-32H,11-12,15H2,1-6H3/t25-,26+,27-,28-/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 1.80E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Alchemical Research, LLC
Curated by ChEMBL
| Assay Description Inhibition of BChE |
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 | |
Cholinesterase
(Homo sapiens (Human)) | BDBM10404
((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetrac...)Show SMILES COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:12| Show InChI InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem
Patents
Similars
| DrugBank Article PubMed
| n/a | n/a | 1.86E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Alchemical Research, LLC
Curated by ChEMBL
| Assay Description Inhibition of BChE |
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 | |