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)) | 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 | 530 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Winnipeg
Curated by ChEMBL
| Assay Description
Inhibition of AChE by Ellman's method |
J Nat Prod 73: 1858-62 (2010)
Article DOI: 10.1021/np100494u
BindingDB Entry DOI: 10.7270/Q2TM7BC0 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50199522
((+)-huperzine A | (+-)-HA | (-)-1-Amino-13-ethylid...)Show SMILES C\C=C1/[C@@H]2Cc3[nH]c(=O)ccc3[C@@]1(N)CC(C)=C2 |r,c:18,THB:1:2:14.15.17:5.11.4| 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
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| n/a | n/a | 1.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Winnipeg
Curated by ChEMBL
| Assay Description
Inhibition of AChE by Ellman's method |
J Nat Prod 73: 1858-62 (2010)
Article DOI: 10.1021/np100494u
BindingDB Entry DOI: 10.7270/Q2TM7BC0 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50335584
(CHEMBL1651042 | O2-natafuranamine)Show SMILES C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3C[C@H](OC(C)=O)[C@@H]4[C@]5(CC3=CC[C@]12C)O[C@@H]5[C@H]1OC[C@]4(C)[C@H]1NC(=O)c1ccccc1)N(C)C |r,c:19| Show InChI InChI=1S/C35H48N2O6/c1-19(37(6)7)26-24(39)17-34(5)23-15-25(42-20(2)38)28-32(3)18-41-27(29(32)36-31(40)21-11-9-8-10-12-21)30-35(28,43-30)16-22(23)13-14-33(26,34)4/h8-13,19,23-30,39H,14-18H2,1-7H3,(H,36,40)/t19-,23+,24+,25-,26-,27-,28-,29-,30+,32-,33+,34-,35-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 3.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Winnipeg
Curated by ChEMBL
| Assay Description
Inhibition of AChE by Ellman's method |
J Nat Prod 73: 1858-62 (2010)
Article DOI: 10.1021/np100494u
BindingDB Entry DOI: 10.7270/Q2TM7BC0 |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50335585
(CHEMBL1651043 | O10-natafuranamine)Show SMILES C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4[C@]5(C)CO[C@@]4(CC3=CC[C@]12C)C=C[C@@H]5NC(=O)c1ccccc1)N(C)C |r,c:21,28| Show InChI InChI=1S/C33H46N2O4/c1-20(35(5)6)27-25(37)18-32(4)23-16-24(36)28-30(2)19-39-33(28,17-22(23)12-14-31(27,32)3)15-13-26(30)34-29(38)21-10-8-7-9-11-21/h7-13,15,20,23-28,36-37H,14,16-19H2,1-6H3,(H,34,38)/t20-,23+,24-,25+,26-,27-,28-,30+,31+,32-,33+/m0/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 | 8.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Winnipeg
Curated by ChEMBL
| Assay Description
Inhibition of AChE by Ellman's method |
J Nat Prod 73: 1858-62 (2010)
Article DOI: 10.1021/np100494u
BindingDB Entry DOI: 10.7270/Q2TM7BC0 |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50335589
(CHEMBL1651041 | buxafuranamide)Show SMILES C[C@@H]([C@H]1[C@@H](C[C@@]2(C)[C@@H]3C[C@H]4OC[C@]5(C)[C@H]4[C@](O)(CC3=CC[C@]12C)C=C[C@@H]5NC(=O)c1ccccc1)OC(C)=O)N(C)C |r,c:20,27| Show InChI InChI=1S/C35H48N2O5/c1-21(37(6)7)29-27(42-22(2)38)19-34(5)25-17-26-30-32(3,20-41-26)28(36-31(39)23-11-9-8-10-12-23)14-16-35(30,40)18-24(25)13-15-33(29,34)4/h8-14,16,21,25-30,40H,15,17-20H2,1-7H3,(H,36,39)/t21-,25+,26+,27+,28-,29-,30-,32-,33+,34-,35+/m0/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 | 1.40E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Winnipeg
Curated by ChEMBL
| Assay Description
Inhibition of AChE by Ellman's method |
J Nat Prod 73: 1858-62 (2010)
Article DOI: 10.1021/np100494u
BindingDB Entry DOI: 10.7270/Q2TM7BC0 |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50335586
(CHEMBL1651044 | cyclonataminol)Show SMILES C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3C=C[C@@H]4[C@]5(C[C@@]35CC[C@]12C)C[C@@H](O)[C@H](N(C)C)C4(C)C)N(C)C |r,c:9| Show InChI InChI=1S/C28H48N2O2/c1-17(29(6)7)22-18(31)14-26(5)21-11-10-20-24(2,3)23(30(8)9)19(32)15-28(20)16-27(21,28)13-12-25(22,26)4/h10-11,17-23,31-32H,12-16H2,1-9H3/t17-,18+,19+,20-,21-,22-,23-,25+,26-,27-,28+/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2.29E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Winnipeg
Curated by ChEMBL
| Assay Description
Inhibition of AChE by Ellman's method |
J Nat Prod 73: 1858-62 (2010)
Article DOI: 10.1021/np100494u
BindingDB Entry DOI: 10.7270/Q2TM7BC0 |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50335587
(31-demethylbuxaminol | CHEMBL1651045)Show SMILES C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@@H](C)[C@H](CCC4=CC3=CC[C@]12C)N(C)C)N(C)C |r,c:18,21| Show InChI InChI=1S/C27H46N2O/c1-17-21-10-11-22-20(15-19(21)9-12-23(17)29(7)8)13-14-26(3)25(18(2)28(5)6)24(30)16-27(22,26)4/h13,15,17-18,21-25,30H,9-12,14,16H2,1-8H3/t17-,18+,21+,22-,23+,24-,25+,26-,27+/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 | 2.58E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Winnipeg
Curated by ChEMBL
| Assay Description
Inhibition of AChE by Ellman's method |
J Nat Prod 73: 1858-62 (2010)
Article DOI: 10.1021/np100494u
BindingDB Entry DOI: 10.7270/Q2TM7BC0 |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50335588
(CHEMBL1651046 | buxaminol A)Show SMILES C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@@H]4C(CC[C@H](N(C)C)C4(C)C)=CC3=CC[C@]12C)N(C)C |r,c:22,25| Show InChI InChI=1S/C28H48N2O/c1-18(29(6)7)25-23(31)17-28(5)22-12-11-21-19(16-20(22)14-15-27(25,28)4)10-13-24(30(8)9)26(21,2)3/h14,16,18,21-25,31H,10-13,15,17H2,1-9H3/t18-,21+,22+,23+,24-,25-,27+,28-/m0/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 | 2.98E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Winnipeg
Curated by ChEMBL
| Assay Description
Inhibition of AChE by Ellman's method |
J Nat Prod 73: 1858-62 (2010)
Article DOI: 10.1021/np100494u
BindingDB Entry DOI: 10.7270/Q2TM7BC0 |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50335590
(CHEMBL1651040 | buxalongifolamidine)Show SMILES C[C@@H]([C@H]1[C@@H](C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(CO)[C@@H](NC(=O)c5ccccc5)C=C[C@]4(O)CC3=CC[C@]12C)OC(C)=O)N(C)C |r,c:26,33| Show InChI InChI=1S/C35H50N2O5/c1-22(37(6)7)30-27(42-23(2)39)20-34(5)26-13-14-28-32(3,21-38)29(36-31(40)24-11-9-8-10-12-24)16-18-35(28,41)19-25(26)15-17-33(30,34)4/h8-12,15-16,18,22,26-30,38,41H,13-14,17,19-21H2,1-7H3,(H,36,40)/t22-,26+,27+,28-,29-,30-,32-,33+,34-,35-/m0/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 | 3.02E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Winnipeg
Curated by ChEMBL
| Assay Description
Inhibition of AChE by Ellman's method |
J Nat Prod 73: 1858-62 (2010)
Article DOI: 10.1021/np100494u
BindingDB Entry DOI: 10.7270/Q2TM7BC0 |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50335593
(CHEMBL1651038 | buxaminol C)Show SMILES CN[C@H]1CCC2=CC3=CC[C@]4(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]4(C)[C@@H]3CC[C@H]2C1(C)C |r,t:5,7| Show InChI InChI=1S/C27H46N2O/c1-17(29(7)8)24-22(30)16-27(5)21-11-10-20-18(9-12-23(28-6)25(20,2)3)15-19(21)13-14-26(24,27)4/h13,15,17,20-24,28,30H,9-12,14,16H2,1-8H3/t17-,20+,21+,22+,23-,24-,26+,27-/m0/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 | 4.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Winnipeg
Curated by ChEMBL
| Assay Description
Inhibition of AChE by Ellman's method |
J Nat Prod 73: 1858-62 (2010)
Article DOI: 10.1021/np100494u
BindingDB Entry DOI: 10.7270/Q2TM7BC0 |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50335592
(CHEMBL1651048 | Cyclobuxophylline K)Show SMILES CC=C1C(=O)C[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](N(C)C)C4(C)C |r,w:1.0| Show InChI InChI=1S/C26H41NO/c1-8-17-18(28)15-24(5)20-10-9-19-22(2,3)21(27(6)7)11-12-25(19)16-26(20,25)14-13-23(17,24)4/h8,19-21H,9-16H2,1-7H3/t19-,20-,21-,23+,24-,25+,26-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 5.82E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Winnipeg
Curated by ChEMBL
| Assay Description
Inhibition of AChE by Ellman's method |
J Nat Prod 73: 1858-62 (2010)
Article DOI: 10.1021/np100494u
BindingDB Entry DOI: 10.7270/Q2TM7BC0 |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50335591
(CHEMBL1651047 | buxamine A)Show SMILES C[C@@H]([C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(CC[C@H](N(C)C)C4(C)C)=CC3=CC[C@]12C)N(C)C |r,c:21,24| Show InChI InChI=1S/C28H48N2/c1-19(29(6)7)22-15-17-28(5)24-12-11-23-20(18-21(24)14-16-27(22,28)4)10-13-25(30(8)9)26(23,2)3/h14,18-19,22-25H,10-13,15-17H2,1-9H3/t19-,22+,23+,24+,25-,27+,28-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 8.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Winnipeg
Curated by ChEMBL
| Assay Description
Inhibition of AChE by Ellman's method |
J Nat Prod 73: 1858-62 (2010)
Article DOI: 10.1021/np100494u
BindingDB Entry DOI: 10.7270/Q2TM7BC0 |
More data for this
Ligand-Target Pair | |
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