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Compile Data Set for Download or QSAR

Found 6 hits from Brno University of Technology   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
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

UniProtKB/TrEMBL

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CHEMBL
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KEGG
MMDB
PC cid
PC sid
PDB
UniChem

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Article
PubMed
n/an/a 9.10n/an/an/an/a8.030



Brno University of Technology



Assay Description
The assay was carried out according to the Ellman method [Ellman et al., Biochem. Pharmacol., 7:88-95], optimized for 96-well microplates using a Tec...


J Enzyme Inhib Med Chem 25: 414-20 (2010)


Article DOI: 10.3109/14756360903213481
BindingDB Entry DOI: 10.7270/Q2PK0F2Z
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
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)
UniProtKB/SwissProt

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CHEMBL
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KEGG
MMDB
PC cid
PC sid
PDB
UniChem

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Article
PubMed
n/an/a 57n/an/an/an/a8.030



Brno University of Technology



Assay Description
The assay was carried out according to the Ellman method [Ellman et al., Biochem. Pharmacol., 7:88-95], optimized for 96-well microplates using a Tec...


J Enzyme Inhib Med Chem 25: 414-20 (2010)


Article DOI: 10.3109/14756360903213481
BindingDB Entry DOI: 10.7270/Q2PK0F2Z
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM10404
PNG
((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
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
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PC cid
PC sid
PDB
UniChem

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Article
PubMed
n/an/a 400n/an/an/an/a8.030



Brno University of Technology



Assay Description
The assay was carried out according to the Ellman method [Ellman et al., Biochem. Pharmacol., 7:88-95], optimized for 96-well microplates using a Tec...


J Enzyme Inhib Med Chem 25: 414-20 (2010)


Article DOI: 10.3109/14756360903213481
BindingDB Entry DOI: 10.7270/Q2PK0F2Z
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM233116
PNG
(Nostotrebin 6)
Show SMILES Oc1ccc(CC2=C(Cc3ccc(O)cc3)C(=O)C(C2=O)(c2ccc(O)cc2)C2(C(=O)C(Cc3ccc(O)cc3)=C(Cc3ccc(O)cc3)C2=O)c2ccc(O)cc2)cc1
Show InChI InChI=1S/C50H38O10/c51-35-13-1-29(2-14-35)25-41-42(26-30-3-15-36(52)16-4-30)46(58)49(45(41)57,33-9-21-39(55)22-10-33)50(34-11-23-40(56)24-12-34)47(59)43(27-31-5-17-37(53)18-6-31)44(48(50)60)28-32-7-19-38(54)20-8-32/h1-24,51-56H,25-28H2
UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.50E+3n/an/an/an/a8.030



Brno University of Technology



Assay Description
The assay was carried out according to the Ellman method [Ellman et al., Biochem. Pharmacol., 7:88-95], optimized for 96-well microplates using a Tec...


J Enzyme Inhib Med Chem 25: 414-20 (2010)


Article DOI: 10.3109/14756360903213481
BindingDB Entry DOI: 10.7270/Q2PK0F2Z
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM233116
PNG
(Nostotrebin 6)
Show SMILES Oc1ccc(CC2=C(Cc3ccc(O)cc3)C(=O)C(C2=O)(c2ccc(O)cc2)C2(C(=O)C(Cc3ccc(O)cc3)=C(Cc3ccc(O)cc3)C2=O)c2ccc(O)cc2)cc1
Show InChI InChI=1S/C50H38O10/c51-35-13-1-29(2-14-35)25-41-42(26-30-3-15-36(52)16-4-30)46(58)49(45(41)57,33-9-21-39(55)22-10-33)50(34-11-23-40(56)24-12-34)47(59)43(27-31-5-17-37(53)18-6-31)44(48(50)60)28-32-7-19-38(54)20-8-32/h1-24,51-56H,25-28H2
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6.80E+3n/an/an/an/a8.030



Brno University of Technology



Assay Description
The assay was carried out according to the Ellman method [Ellman et al., Biochem. Pharmacol., 7:88-95], optimized for 96-well microplates using a Tec...


J Enzyme Inhib Med Chem 25: 414-20 (2010)


Article DOI: 10.3109/14756360903213481
BindingDB Entry DOI: 10.7270/Q2PK0F2Z
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM10404
PNG
((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
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

UniProtKB/TrEMBL

B.MOAD
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CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/a 2.33E+4n/an/an/an/a8.030



Brno University of Technology



Assay Description
The assay was carried out according to the Ellman method [Ellman et al., Biochem. Pharmacol., 7:88-95], optimized for 96-well microplates using a Tec...


J Enzyme Inhib Med Chem 25: 414-20 (2010)


Article DOI: 10.3109/14756360903213481
BindingDB Entry DOI: 10.7270/Q2PK0F2Z
More data for this
Ligand-Target Pair