Found 12 hits of 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
(Homo sapiens (Human)) | BDBM10512
(CHEMBL194823 | N-{3-[(6-chloro-1,2,3,4-tetrahydroa...)Show SMILES Clc1ccc2c(NCCCNC(=O)CCCCC3CCSS3)c3CCCCc3nc2c1 Show InChI InChI=1S/C24H32ClN3OS2/c25-17-10-11-20-22(16-17)28-21-8-3-2-7-19(21)24(20)27-14-5-13-26-23(29)9-4-1-6-18-12-15-30-31-18/h10-11,16,18H,1-9,12-15H2,(H,26,29)(H,27,28) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL KEGG PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 0.253 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bologna
Curated by ChEMBL
| Assay Description Inhibition of human recombinant AChE by Ellman's method |
J Med Chem 52: 7883-6 (2009)
Article DOI: 10.1021/jm901123n BindingDB Entry DOI: 10.7270/Q2571C2D |
More data for this Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50231951
(2,5-bis(6-((2-methoxybenzyl)(ethyl)amino)hexylamin...)Show SMILES CCN(CCCCCCNc1cc(O)c(cc1O)N=CCCCCCN(CC)Cc1ccccc1OC)Cc1ccccc1OC |w:18.18| Show InChI InChI=1S/C38H56N4O4/c1-5-41(29-31-19-11-13-21-37(31)45-3)25-17-9-7-15-23-39-33-27-36(44)34(28-35(33)43)40-24-16-8-10-18-26-42(6-2)30-32-20-12-14-22-38(32)46-4/h11-14,19-23,27-28,40,43-44H,5-10,15-18,24-26,29-30H2,1-4H3 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 1.5 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bologna
Curated by ChEMBL
| Assay Description Inhibition of human recombinant AChE by Ellman's method |
J Med Chem 52: 7883-6 (2009)
Article DOI: 10.1021/jm901123n BindingDB Entry DOI: 10.7270/Q2571C2D |
More data for this Ligand-Target Pair | |
Cholinesterase
(Homo sapiens (Human)) | BDBM10512
(CHEMBL194823 | N-{3-[(6-chloro-1,2,3,4-tetrahydroa...)Show SMILES Clc1ccc2c(NCCCNC(=O)CCCCC3CCSS3)c3CCCCc3nc2c1 Show InChI InChI=1S/C24H32ClN3OS2/c25-17-10-11-20-22(16-17)28-21-8-3-2-7-19(21)24(20)27-14-5-13-26-23(29)9-4-1-6-18-12-15-30-31-18/h10-11,16,18H,1-9,12-15H2,(H,26,29)(H,27,28) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL KEGG PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bologna
Curated by ChEMBL
| Assay Description Inhibition of human recombinant BChE by Ellman's method |
J Med Chem 52: 7883-6 (2009)
Article DOI: 10.1021/jm901123n BindingDB Entry DOI: 10.7270/Q2571C2D |
More data for this Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50299463
(5-[1,2]Dithiolan-3-yl-pentanoic acid [6-(4-{6-[eth...)Show SMILES CCN(CCCCCC=Nc1cc(O)c(NCCCCCCNC(=O)CCCCC2CCSS2)cc1O)Cc1ccccc1OC |w:8.7| Show InChI InChI=1S/C36H56N4O4S2/c1-3-40(28-29-16-8-10-18-35(29)44-2)24-15-7-6-13-22-38-32-27-33(41)31(26-34(32)42)37-21-12-4-5-14-23-39-36(43)19-11-9-17-30-20-25-45-46-30/h8,10,16,18,22,26-27,30,37,41-42H,3-7,9,11-15,17,19-21,23-25,28H2,1-2H3,(H,39,43) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL KEGG 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 |
University of Bologna
Curated by ChEMBL
| Assay Description Inhibition of human recombinant AChE by Ellman's method |
J Med Chem 52: 7883-6 (2009)
Article DOI: 10.1021/jm901123n BindingDB Entry DOI: 10.7270/Q2571C2D |
More data for this Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50299464
(5-[1,2]Dithiolan-3-yl-pentanoic acid [3-(4-{6-[eth...)Show SMILES CCN(CCCCCC=Nc1cc(O)c(NCCCNC(=O)CCCCC2CCSS2)cc1O)Cc1ccccc1OC |w:8.7| Show InChI InChI=1S/C33H50N4O4S2/c1-3-37(25-26-13-6-8-15-32(26)41-2)21-11-5-4-10-18-34-28-23-31(39)29(24-30(28)38)35-19-12-20-36-33(40)16-9-7-14-27-17-22-42-43-27/h6,8,13,15,18,23-24,27,35,38-39H,3-5,7,9-12,14,16-17,19-22,25H2,1-2H3,(H,36,40) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL KEGG 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 |
University of Bologna
Curated by ChEMBL
| Assay Description Inhibition of human recombinant AChE by Ellman's method |
J Med Chem 52: 7883-6 (2009)
Article DOI: 10.1021/jm901123n BindingDB Entry DOI: 10.7270/Q2571C2D |
More data for this Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50299465
(5-[1,2]Dithiolan-3-yl-pentanoic acid [6-(4-{3-[eth...)Show SMILES CCN(CCC=Nc1cc(O)c(NCCCCCCNC(=O)CCCCC2CCSS2)cc1O)Cc1ccccc1OC |w:5.4| Show InChI InChI=1S/C33H50N4O4S2/c1-3-37(25-26-13-6-8-15-32(26)41-2)21-12-20-35-29-24-30(38)28(23-31(29)39)34-18-10-4-5-11-19-36-33(40)16-9-7-14-27-17-22-42-43-27/h6,8,13,15,20,23-24,27,34,38-39H,3-5,7,9-12,14,16-19,21-22,25H2,1-2H3,(H,36,40) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL KEGG PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 160 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bologna
Curated by ChEMBL
| Assay Description Inhibition of human recombinant AChE by Ellman's method |
J Med Chem 52: 7883-6 (2009)
Article DOI: 10.1021/jm901123n BindingDB Entry DOI: 10.7270/Q2571C2D |
More data for this Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50299466
(5-[1,2]Dithiolan-3-yl-pentanoic acid [3-(4-{3-[eth...)Show SMILES CCN(CCC=Nc1cc(O)c(NCCCNC(=O)CCCCC2CCSS2)cc1O)Cc1ccccc1OC |w:5.4| Show InChI InChI=1S/C30H44N4O4S2/c1-3-34(22-23-10-4-6-12-29(23)38-2)18-9-17-32-26-21-27(35)25(20-28(26)36)31-15-8-16-33-30(37)13-7-5-11-24-14-19-39-40-24/h4,6,10,12,17,20-21,24,31,35-36H,3,5,7-9,11,13-16,18-19,22H2,1-2H3,(H,33,37) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL KEGG PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 190 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bologna
Curated by ChEMBL
| Assay Description Inhibition of human recombinant AChE by Ellman's method |
J Med Chem 52: 7883-6 (2009)
Article DOI: 10.1021/jm901123n BindingDB Entry DOI: 10.7270/Q2571C2D |
More data for this Ligand-Target Pair | |
Cholinesterase
(Homo sapiens (Human)) | BDBM50231951
(2,5-bis(6-((2-methoxybenzyl)(ethyl)amino)hexylamin...)Show SMILES CCN(CCCCCCNc1cc(O)c(cc1O)N=CCCCCCN(CC)Cc1ccccc1OC)Cc1ccccc1OC |w:18.18| Show InChI InChI=1S/C38H56N4O4/c1-5-41(29-31-19-11-13-21-37(31)45-3)25-17-9-7-15-23-39-33-27-36(44)34(28-35(33)43)40-24-16-8-10-18-26-42(6-2)30-32-20-12-14-22-38(32)46-4/h11-14,19-23,27-28,40,43-44H,5-10,15-18,24-26,29-30H2,1-4H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 1.44E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bologna
Curated by ChEMBL
| Assay Description Inhibition of human recombinant BChE by Ellman's method |
J Med Chem 52: 7883-6 (2009)
Article DOI: 10.1021/jm901123n BindingDB Entry DOI: 10.7270/Q2571C2D |
More data for this Ligand-Target Pair | |
Cholinesterase
(Homo sapiens (Human)) | BDBM50299463
(5-[1,2]Dithiolan-3-yl-pentanoic acid [6-(4-{6-[eth...)Show SMILES CCN(CCCCCC=Nc1cc(O)c(NCCCCCCNC(=O)CCCCC2CCSS2)cc1O)Cc1ccccc1OC |w:8.7| Show InChI InChI=1S/C36H56N4O4S2/c1-3-40(28-29-16-8-10-18-35(29)44-2)24-15-7-6-13-22-38-32-27-33(41)31(26-34(32)42)37-21-12-4-5-14-23-39-36(43)19-11-9-17-30-20-25-45-46-30/h8,10,16,18,22,26-27,30,37,41-42H,3-7,9,11-15,17,19-21,23-25,28H2,1-2H3,(H,39,43) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL KEGG PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 4.99E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bologna
Curated by ChEMBL
| Assay Description Inhibition of human recombinant BChE by Ellman's method |
J Med Chem 52: 7883-6 (2009)
Article DOI: 10.1021/jm901123n BindingDB Entry DOI: 10.7270/Q2571C2D |
More data for this Ligand-Target Pair | |
Cholinesterase
(Homo sapiens (Human)) | BDBM50299465
(5-[1,2]Dithiolan-3-yl-pentanoic acid [6-(4-{3-[eth...)Show SMILES CCN(CCC=Nc1cc(O)c(NCCCCCCNC(=O)CCCCC2CCSS2)cc1O)Cc1ccccc1OC |w:5.4| Show InChI InChI=1S/C33H50N4O4S2/c1-3-37(25-26-13-6-8-15-32(26)41-2)21-12-20-35-29-24-30(38)28(23-31(29)39)34-18-10-4-5-11-19-36-33(40)16-9-7-14-27-17-22-42-43-27/h6,8,13,15,20,23-24,27,34,38-39H,3-5,7,9-12,14,16-19,21-22,25H2,1-2H3,(H,36,40) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL KEGG PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 1.11E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bologna
Curated by ChEMBL
| Assay Description Inhibition of human recombinant BChE by Ellman's method |
J Med Chem 52: 7883-6 (2009)
Article DOI: 10.1021/jm901123n BindingDB Entry DOI: 10.7270/Q2571C2D |
More data for this Ligand-Target Pair | |
Cholinesterase
(Homo sapiens (Human)) | BDBM50299464
(5-[1,2]Dithiolan-3-yl-pentanoic acid [3-(4-{6-[eth...)Show SMILES CCN(CCCCCC=Nc1cc(O)c(NCCCNC(=O)CCCCC2CCSS2)cc1O)Cc1ccccc1OC |w:8.7| Show InChI InChI=1S/C33H50N4O4S2/c1-3-37(25-26-13-6-8-15-32(26)41-2)21-11-5-4-10-18-34-28-23-31(39)29(24-30(28)38)35-19-12-20-36-33(40)16-9-7-14-27-17-22-42-43-27/h6,8,13,15,18,23-24,27,35,38-39H,3-5,7,9-12,14,16-17,19-22,25H2,1-2H3,(H,36,40) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL KEGG PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 2.10E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bologna
Curated by ChEMBL
| Assay Description Inhibition of human recombinant BChE by Ellman's method |
J Med Chem 52: 7883-6 (2009)
Article DOI: 10.1021/jm901123n BindingDB Entry DOI: 10.7270/Q2571C2D |
More data for this Ligand-Target Pair | |
Cholinesterase
(Homo sapiens (Human)) | BDBM50299466
(5-[1,2]Dithiolan-3-yl-pentanoic acid [3-(4-{3-[eth...)Show SMILES CCN(CCC=Nc1cc(O)c(NCCCNC(=O)CCCCC2CCSS2)cc1O)Cc1ccccc1OC |w:5.4| Show InChI InChI=1S/C30H44N4O4S2/c1-3-34(22-23-10-4-6-12-29(23)38-2)18-9-17-32-26-21-27(35)25(20-28(26)36)31-15-8-16-33-30(37)13-7-5-11-24-14-19-39-40-24/h4,6,10,12,17,20-21,24,31,35-36H,3,5,7-9,11,13-16,18-19,22H2,1-2H3,(H,33,37) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL KEGG PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 2.12E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Bologna
Curated by ChEMBL
| Assay Description Inhibition of human recombinant BChE by Ellman's method |
J Med Chem 52: 7883-6 (2009)
Article DOI: 10.1021/jm901123n BindingDB Entry DOI: 10.7270/Q2571C2D |
More data for this Ligand-Target Pair | |