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Compile Data Set for Download or QSAR

Found 19 hits from Bielefeld University   
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
Arylsulfatase


(Pseudomonas aeruginosa)
BDBM50400985
PNG
(CHEMBL2205724)
Show SMILES OS(=O)(=O)Oc1ccc(cc1)C(F)F
Show InChI InChI=1S/C7H6F2O4S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4,7H,(H,10,11,12)
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2.90E+4n/an/an/an/an/an/an/an/a



Bielefeld University

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa aryl sulfatase after 20 mins by spectrophotometry


Bioorg Med Chem 20: 622-7 (2012)


Article DOI: 10.1016/j.bmc.2011.04.044
BindingDB Entry DOI: 10.7270/Q2MP54FG
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50272555
PNG
(CHEMBL504924 | sarcovagine C)
Show SMILES CN[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@@H](OC(C)=O)[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)NC(=O)C(\C)=C\C
Show InChI InChI=1S/C29H48N2O3/c1-8-17(2)27(33)31-25-14-16-29(6)23-13-15-28(5)21(18(3)30-7)11-12-22(28)20(23)9-10-24(29)26(25)34-19(4)32/h8,18,20-26,30H,9-16H2,1-7H3,(H,31,33)/b17-8+/t18-,20-,21+,22-,23-,24-,25-,26+,28+,29+/m0/s1
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n/an/a 400n/an/an/an/an/an/a



Bielefeld University

Curated by ChEMBL


Assay Description
Inhibition of butyrylcholinesterase (unknown origin)


J Nat Prod 71: 1481-4 (2008)


Article DOI: 10.1021/np800305b
BindingDB Entry DOI: 10.7270/Q28K78X1
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
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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n/an/a 500n/an/an/an/an/an/a



Bielefeld University

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase (unknown origin)


J Nat Prod 71: 1481-4 (2008)


Article DOI: 10.1021/np800305b
BindingDB Entry DOI: 10.7270/Q28K78X1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterase


(Homo sapiens (human))
BDBM50272517
PNG
(CHEMBL498645 | chonemorphine)
Show SMILES C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](N)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C
Show InChI InChI=1S/C23H42N2/c1-15(25(4)5)19-8-9-20-18-7-6-16-14-17(24)10-12-22(16,2)21(18)11-13-23(19,20)3/h15-21H,6-14,24H2,1-5H3/t15-,16-,17-,18-,19+,20-,21-,22-,23+/m0/s1
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n/an/a 500n/an/an/an/an/an/a



Bielefeld University

Curated by ChEMBL


Assay Description
Inhibition of butyrylcholinesterase (unknown origin)


J Nat Prod 71: 1481-4 (2008)


Article DOI: 10.1021/np800305b
BindingDB Entry DOI: 10.7270/Q28K78X1
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50272519
PNG
(CHEMBL496259 | epipachysamine-E-5-en-4-one)
Show SMILES CN[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C(=O)[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)NC(=O)C=C(C)C
Show InChI InChI=1S/C27H42N2O2/c1-16(2)15-24(30)29-23-12-14-27(5)21-11-13-26(4)19(17(3)28-6)9-10-20(26)18(21)7-8-22(27)25(23)31/h8,15,17-21,23,28H,7,9-14H2,1-6H3,(H,29,30)/t17-,18-,19+,20-,21-,23-,26+,27+/m0/s1
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n/an/a 600n/an/an/an/an/an/a



Bielefeld University

Curated by ChEMBL


Assay Description
Inhibition of butyrylcholinesterase (unknown origin)


J Nat Prod 71: 1481-4 (2008)


Article DOI: 10.1021/np800305b
BindingDB Entry DOI: 10.7270/Q28K78X1
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50272489
PNG
((20S)-20-(N,N-dimethylamino)-3beta-(N-senecoylamin...)
Show SMILES C[C@H](N(C)C)C1=CC[C@H]2[C@@H]3CC[C@H]4[C@@H](O)[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)NC(=O)C=C(C)C
Show InChI InChI=1S/C28H46N2O2/c1-17(2)16-25(31)29-24-13-15-28(5)22-12-14-27(4)20(18(3)30(6)7)10-11-21(27)19(22)8-9-23(28)26(24)32/h10,16,18-19,21-24,26,32H,8-9,11-15H2,1-7H3,(H,29,31)/t18-,19-,21-,22-,23-,24-,26+,27+,28+/m0/s1
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n/an/a 800n/an/an/an/an/an/a



Bielefeld University

Curated by ChEMBL


Assay Description
Inhibition of butyrylcholinesterase (unknown origin)


J Nat Prod 71: 1481-4 (2008)


Article DOI: 10.1021/np800305b
BindingDB Entry DOI: 10.7270/Q28K78X1
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50272518
PNG
(CHEMBL496255 | N-methypachysamine A)
Show SMILES C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C)N(C)C
Show InChI InChI=1S/C25H46N2/c1-17(26(4)5)21-10-11-22-20-9-8-18-16-19(27(6)7)12-14-24(18,2)23(20)13-15-25(21,22)3/h17-23H,8-16H2,1-7H3/t17-,18-,19-,20-,21+,22-,23-,24-,25+/m0/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



Bielefeld University

Curated by ChEMBL


Assay Description
Inhibition of butyrylcholinesterase (unknown origin)


J Nat Prod 71: 1481-4 (2008)


Article DOI: 10.1021/np800305b
BindingDB Entry DOI: 10.7270/Q28K78X1
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50272490
PNG
((20S)-20-(N-dimethylamino)-3beta-(N-dimethylamino)...)
Show SMILES C[C@@H]([C@H]1CC=C2[C@@H]3CCC4=C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C)N(C)C
Show InChI InChI=1S/C25H42N2/c1-17(26(4)5)21-10-11-22-20-9-8-18-16-19(27(6)7)12-14-24(18,2)23(20)13-15-25(21,22)3/h11,16-17,19-21,23H,8-10,12-15H2,1-7H3/t17-,19-,20-,21+,23-,24-,25+/m0/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



Bielefeld University

Curated by ChEMBL


Assay Description
Inhibition of butyrylcholinesterase (unknown origin)


J Nat Prod 71: 1481-4 (2008)


Article DOI: 10.1021/np800305b
BindingDB Entry DOI: 10.7270/Q28K78X1
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50272555
PNG
(CHEMBL504924 | sarcovagine C)
Show SMILES CN[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@@H](OC(C)=O)[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)NC(=O)C(\C)=C\C
Show InChI InChI=1S/C29H48N2O3/c1-8-17(2)27(33)31-25-14-16-29(6)23-13-15-28(5)21(18(3)30-7)11-12-22(28)20(23)9-10-24(29)26(25)34-19(4)32/h8,18,20-26,30H,9-16H2,1-7H3,(H,31,33)/b17-8+/t18-,20-,21+,22-,23-,24-,25-,26+,28+,29+/m0/s1
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n/an/a 8.10E+3n/an/an/an/an/an/a



Bielefeld University

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase (unknown origin)


J Nat Prod 71: 1481-4 (2008)


Article DOI: 10.1021/np800305b
BindingDB Entry DOI: 10.7270/Q28K78X1
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
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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n/an/a 8.50E+3n/an/an/an/an/an/a



Bielefeld University

Curated by ChEMBL


Assay Description
Inhibition of butyrylcholinesterase (unknown origin)


J Nat Prod 71: 1481-4 (2008)


Article DOI: 10.1021/np800305b
BindingDB Entry DOI: 10.7270/Q28K78X1
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50272519
PNG
(CHEMBL496259 | epipachysamine-E-5-en-4-one)
Show SMILES CN[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C(=O)[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)NC(=O)C=C(C)C
Show InChI InChI=1S/C27H42N2O2/c1-16(2)15-24(30)29-23-12-14-27(5)21-11-13-26(4)19(17(3)28-6)9-10-20(26)18(21)7-8-22(27)25(23)31/h8,15,17-21,23,28H,7,9-14H2,1-6H3,(H,29,30)/t17-,18-,19+,20-,21-,23-,26+,27+/m0/s1
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n/an/a 9.90E+3n/an/an/an/an/an/a



Bielefeld University

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase (unknown origin)


J Nat Prod 71: 1481-4 (2008)


Article DOI: 10.1021/np800305b
BindingDB Entry DOI: 10.7270/Q28K78X1
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50272518
PNG
(CHEMBL496255 | N-methypachysamine A)
Show SMILES C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C)N(C)C
Show InChI InChI=1S/C25H46N2/c1-17(26(4)5)21-10-11-22-20-9-8-18-16-19(27(6)7)12-14-24(18,2)23(20)13-15-25(21,22)3/h17-23H,8-16H2,1-7H3/t17-,18-,19-,20-,21+,22-,23-,24-,25+/m0/s1
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n/an/a 2.21E+4n/an/an/an/an/an/a



Bielefeld University

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase (unknown origin)


J Nat Prod 71: 1481-4 (2008)


Article DOI: 10.1021/np800305b
BindingDB Entry DOI: 10.7270/Q28K78X1
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50272490
PNG
((20S)-20-(N-dimethylamino)-3beta-(N-dimethylamino)...)
Show SMILES C[C@@H]([C@H]1CC=C2[C@@H]3CCC4=C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C)N(C)C
Show InChI InChI=1S/C25H42N2/c1-17(26(4)5)21-10-11-22-20-9-8-18-16-19(27(6)7)12-14-24(18,2)23(20)13-15-25(21,22)3/h11,16-17,19-21,23H,8-10,12-15H2,1-7H3/t17-,19-,20-,21+,23-,24-,25+/m0/s1
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n/an/a 2.42E+4n/an/an/an/an/an/a



Bielefeld University

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase (unknown origin)


J Nat Prod 71: 1481-4 (2008)


Article DOI: 10.1021/np800305b
BindingDB Entry DOI: 10.7270/Q28K78X1
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50272517
PNG
(CHEMBL498645 | chonemorphine)
Show SMILES C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](N)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C
Show InChI InChI=1S/C23H42N2/c1-15(25(4)5)19-8-9-20-18-7-6-16-14-17(24)10-12-22(16,2)21(18)11-13-23(19,20)3/h15-21H,6-14,24H2,1-5H3/t15-,16-,17-,18-,19+,20-,21-,22-,23+/m0/s1
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n/an/a 2.80E+4n/an/an/an/an/an/a



Bielefeld University

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase (unknown origin)


J Nat Prod 71: 1481-4 (2008)


Article DOI: 10.1021/np800305b
BindingDB Entry DOI: 10.7270/Q28K78X1
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50272489
PNG
((20S)-20-(N,N-dimethylamino)-3beta-(N-senecoylamin...)
Show SMILES C[C@H](N(C)C)C1=CC[C@H]2[C@@H]3CC[C@H]4[C@@H](O)[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)NC(=O)C=C(C)C
Show InChI InChI=1S/C28H46N2O2/c1-17(2)16-25(31)29-24-13-15-28(5)22-12-14-27(4)20(18(3)30(6)7)10-11-21(27)19(22)8-9-23(28)26(24)32/h10,16,18-19,21-24,26,32H,8-9,11-15H2,1-7H3,(H,29,31)/t18-,19-,21-,22-,23-,24-,26+,27+,28+/m0/s1
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n/an/a 4.85E+4n/an/an/an/an/an/a



Bielefeld University

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase (unknown origin)


J Nat Prod 71: 1481-4 (2008)


Article DOI: 10.1021/np800305b
BindingDB Entry DOI: 10.7270/Q28K78X1
More data for this
Ligand-Target Pair
Arylsulfatase


(Klebsiella pneumoniae)
BDBM50400983
PNG
(CHEMBL2205726)
Show SMILES [NH3+]CCOCCOCCNC(=O)C(F)c1ccc(OS([O-])(=O)=O)cc1
Show InChI InChI=1S/C14H21FN2O7S/c15-13(11-1-3-12(4-2-11)24-25(19,20)21)14(18)17-6-8-23-10-9-22-7-5-16/h1-4,13H,5-10,16H2,(H,17,18)(H,19,20,21)
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n/an/a 8.00E+5n/an/an/an/an/an/a



Bielefeld University

Curated by ChEMBL


Assay Description
Inhibition of Klebsiella pneumoniae aryl sulfatase after 0.5 hrs by para-nitrocatechol sulfate-based colorimetric assay


Bioorg Med Chem 20: 622-7 (2012)


Article DOI: 10.1016/j.bmc.2011.04.044
BindingDB Entry DOI: 10.7270/Q2MP54FG
More data for this
Ligand-Target Pair
Arylsulfatase


(Pseudomonas aeruginosa)
BDBM50400983
PNG
(CHEMBL2205726)
Show SMILES [NH3+]CCOCCOCCNC(=O)C(F)c1ccc(OS([O-])(=O)=O)cc1
Show InChI InChI=1S/C14H21FN2O7S/c15-13(11-1-3-12(4-2-11)24-25(19,20)21)14(18)17-6-8-23-10-9-22-7-5-16/h1-4,13H,5-10,16H2,(H,17,18)(H,19,20,21)
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n/an/a 5.00E+6n/an/an/an/an/an/a



Bielefeld University

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa aryl sulfatase after 0.5 hrs by para-nitrocatechol sulfate-based colorimetric assay


Bioorg Med Chem 20: 622-7 (2012)


Article DOI: 10.1016/j.bmc.2011.04.044
BindingDB Entry DOI: 10.7270/Q2MP54FG
More data for this
Ligand-Target Pair
Arylsulfatase


(Klebsiella pneumoniae)
BDBM50400984
PNG
(CHEMBL2205725)
Show SMILES OS(=O)(=O)Oc1ccccc1C(F)F
Show InChI InChI=1S/C7H6F2O4S/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12/h1-4,7H,(H,10,11,12)
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n/an/a 1.00E+7n/an/an/an/an/an/a



Bielefeld University

Curated by ChEMBL


Assay Description
Inhibition of Klebsiella pneumoniae aryl sulfatase after 20 mins by spectrophotometry


Bioorg Med Chem 20: 622-7 (2012)


Article DOI: 10.1016/j.bmc.2011.04.044
BindingDB Entry DOI: 10.7270/Q2MP54FG
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (human))
BDBM50400983
PNG
(CHEMBL2205726)
Show SMILES [NH3+]CCOCCOCCNC(=O)C(F)c1ccc(OS([O-])(=O)=O)cc1
Show InChI InChI=1S/C14H21FN2O7S/c15-13(11-1-3-12(4-2-11)24-25(19,20)21)14(18)17-6-8-23-10-9-22-7-5-16/h1-4,13H,5-10,16H2,(H,17,18)(H,19,20,21)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.50E+7n/an/an/an/an/an/a



Bielefeld University

Curated by ChEMBL


Assay Description
Displacement of 3H-DHEAS from human steroid sulfatase after 1 hr by liquid scintillation counting analysis


Bioorg Med Chem 20: 622-7 (2012)


Article DOI: 10.1016/j.bmc.2011.04.044
BindingDB Entry DOI: 10.7270/Q2MP54FG
More data for this
Ligand-Target Pair