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PDB code 4M0F

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 4 hits Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Acetylcholinesterase

  (542/542 = 100%)
(Homo sapiens (human))
BDBM50089616
PNG
(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
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
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Article
PubMed
1.70n/an/an/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase

  (542/542 = 100%)
(Homo sapiens (human))
BDBM50089616
PNG
(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
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
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n/an/a 6n/an/an/an/an/an/a



Alchemical Research, LLC

Curated by ChEMBL


Assay Description
Inhibition of AChE-induced amyloid beta aggregation


Bioorg Med Chem Lett 21: 2687-91 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase

  (542/542 = 100%)
(Homo sapiens (human))
BDBM50089616
PNG
(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
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
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n/an/a 7.60n/an/an/an/an/an/a



Alchemical Research, LLC

Curated by ChEMBL


Assay Description
Inhibition of human AChE


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase

  (542/542 = 100%)
(Homo sapiens (human))
BDBM50089616
PNG
(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
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
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n/an/a 8n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output