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PubMed code 10890154

Compile data set for download or QSAR
Found 14 hits of 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


(Homo sapiens (human))
BDBM50089619
PNG
(9-(3,4-Dimethoxy-phenyl)-4a,12a-dihydroxy-4,4,6a,1...)
Show SMILES COc1ccc(cc1OC)-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/C28H32O8/c1-24(2)10-9-22(29)26(4)27(24,31)12-11-25(3)28(26,32)15-17-20(36-25)14-19(35-23(17)30)16-7-8-18(33-5)21(13-16)34-6/h7-10,13-14,31-32H,11-12,15H2,1-6H3/t25-,26+,27-,28-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase


Bioorg Med Chem Lett 10: 1315-6 (2000)


Article DOI: 10.1016/s0960-894x(00)00218-3
BindingDB Entry DOI: 10.7270/Q23B5ZCD
More data for this
Ligand-Target Pair
Acetylcholinesterase


(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


Bioorg Med Chem Lett 10: 1315-6 (2000)


Article DOI: 10.1016/s0960-894x(00)00218-3
BindingDB Entry DOI: 10.7270/Q23B5ZCD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Homo sapiens (human))
BDBM50089621
PNG
(4a,12a-Dihydroxy-9-(4-methoxy-phenyl)-4,4,6a,12b-t...)
Show SMILES COc1ccc(cc1)-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/C27H30O7/c1-23(2)11-10-21(28)25(4)26(23,30)13-12-24(3)27(25,31)15-18-20(34-24)14-19(33-22(18)29)16-6-8-17(32-5)9-7-16/h6-11,14,30-31H,12-13,15H2,1-5H3/t24-,25+,26-,27-/m1/s1
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n/an/a 26n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase


Bioorg Med Chem Lett 10: 1315-6 (2000)


Article DOI: 10.1016/s0960-894x(00)00218-3
BindingDB Entry DOI: 10.7270/Q23B5ZCD
More data for this
Ligand-Target Pair
Acyl Cholesterol Acyltransferase 1 (ACAT-1)


(Homo sapiens (human))
BDBM50089627
PNG
(12-hydroxy-4,6a,12b-trimethyl-3,6-di(methylcarbony...)
Show SMILES CC(=O)OC[C@]1(C)[C@H](CC[C@@]2(C)C1C[C@H](OC(C)=O)[C@@]1(C)Oc3cc(oc(=O)c3[C@H](O)C21)-c1cccnc1)OC(C)=O
Show InChI InChI=1S/C31H37NO10/c1-16(33)38-15-30(5)22-13-24(40-18(3)35)31(6)27(29(22,4)10-9-23(30)39-17(2)34)26(36)25-21(42-31)12-20(41-28(25)37)19-8-7-11-32-14-19/h7-8,11-12,14,22-24,26-27,36H,9-10,13,15H2,1-6H3/t22?,23-,24-,26-,27?,29-,30-,31+/m0/s1
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n/an/a 58n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against acyl-CoA:cholesterol acyltransferase (ACAT)


Bioorg Med Chem Lett 10: 1315-6 (2000)


Article DOI: 10.1016/s0960-894x(00)00218-3
BindingDB Entry DOI: 10.7270/Q23B5ZCD
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50089624
PNG
(3,6-Dihydroxy-4-hydroxymethyl-4,6a,12b-trimethyl-9...)
Show SMILES CC1(CO)[C@@H](O)CC[C@@]2(C)C1C[C@H](O)[C@@]1(C)Oc3cc(oc(=O)c3C(=O)C21)-c1ccncc1
Show InChI InChI=1S/C25H29NO7/c1-23-7-4-17(28)24(2,12-27)16(23)11-18(29)25(3)21(23)20(30)19-15(33-25)10-14(32-22(19)31)13-5-8-26-9-6-13/h5-6,8-10,16-18,21,27-29H,4,7,11-12H2,1-3H3/t16?,17-,18-,21?,23-,24?,25+/m0/s1
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n/an/a 7.90E+3n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase


Bioorg Med Chem Lett 10: 1315-6 (2000)


Article DOI: 10.1016/s0960-894x(00)00218-3
BindingDB Entry DOI: 10.7270/Q23B5ZCD
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50089623
PNG
(3,6-Dihydroxy-4-hydroxymethyl-4,6a,12b-trimethyl-9...)
Show SMILES CC1(CO)[C@@H](O)CC[C@@]2(C)C1C[C@H](O)[C@@]1(C)Oc3cc(oc(=O)c3C(=O)C21)-c1cccnc1
Show InChI InChI=1S/C25H29NO7/c1-23-7-6-17(28)24(2,12-27)16(23)10-18(29)25(3)21(23)20(30)19-15(33-25)9-14(32-22(19)31)13-5-4-8-26-11-13/h4-5,8-9,11,16-18,21,27-29H,6-7,10,12H2,1-3H3/t16?,17-,18-,21?,23-,24?,25+/m0/s1
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n/an/a 3.50E+4n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase


Bioorg Med Chem Lett 10: 1315-6 (2000)


Article DOI: 10.1016/s0960-894x(00)00218-3
BindingDB Entry DOI: 10.7270/Q23B5ZCD
More data for this
Ligand-Target Pair
Acyl Cholesterol Acyltransferase 1 (ACAT-1)


(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>5.00E+4n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against acyl-CoA:cholesterol acyltransferase (ACAT)


Bioorg Med Chem Lett 10: 1315-6 (2000)


Article DOI: 10.1016/s0960-894x(00)00218-3
BindingDB Entry DOI: 10.7270/Q23B5ZCD
More data for this
Ligand-Target Pair
Acyl Cholesterol Acyltransferase 1 (ACAT-1)


(Homo sapiens (human))
BDBM50089619
PNG
(9-(3,4-Dimethoxy-phenyl)-4a,12a-dihydroxy-4,4,6a,1...)
Show SMILES COc1ccc(cc1OC)-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/C28H32O8/c1-24(2)10-9-22(29)26(4)27(24,31)12-11-25(3)28(26,32)15-17-20(36-25)14-19(35-23(17)30)16-7-8-18(33-5)21(13-16)34-6/h7-10,13-14,31-32H,11-12,15H2,1-6H3/t25-,26+,27-,28-/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against acyl-CoA:cholesterol acyltransferase (ACAT)


Bioorg Med Chem Lett 10: 1315-6 (2000)


Article DOI: 10.1016/s0960-894x(00)00218-3
BindingDB Entry DOI: 10.7270/Q23B5ZCD
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50089625
PNG
(9-(3,4-Dimethoxy-phenyl)-3,6-dihydroxy-4-hydroxyme...)
Show SMILES COc1ccc(cc1OC)-c1cc2O[C@]3(C)[C@@H](O)CC4C(C)(CO)[C@@H](O)CC[C@]4(C)C3C(=O)c2c(=O)o1
Show InChI InChI=1S/C28H34O9/c1-26-9-8-20(30)27(2,13-29)19(26)12-21(31)28(3)24(26)23(32)22-18(37-28)11-16(36-25(22)33)14-6-7-15(34-4)17(10-14)35-5/h6-7,10-11,19-21,24,29-31H,8-9,12-13H2,1-5H3/t19?,20-,21-,24?,26-,27?,28+/m0/s1
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n/an/a 5.80E+4n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase


Bioorg Med Chem Lett 10: 1315-6 (2000)


Article DOI: 10.1016/s0960-894x(00)00218-3
BindingDB Entry DOI: 10.7270/Q23B5ZCD
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50089620
PNG
(3,6-Dihydroxy-4-hydroxymethyl-9-(4-methoxy-phenyl)...)
Show SMILES COc1ccc(cc1)-c1cc2O[C@]3(C)[C@@H](O)CC4C(C)(CO)[C@@H](O)CC[C@]4(C)C3C(=O)c2c(=O)o1
Show InChI InChI=1S/C27H32O8/c1-25-10-9-19(29)26(2,13-28)18(25)12-20(30)27(3)23(25)22(31)21-17(35-27)11-16(34-24(21)32)14-5-7-15(33-4)8-6-14/h5-8,11,18-20,23,28-30H,9-10,12-13H2,1-4H3/t18?,19-,20-,23?,25-,26?,27+/m0/s1
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n/an/a 7.00E+4n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase


Bioorg Med Chem Lett 10: 1315-6 (2000)


Article DOI: 10.1016/s0960-894x(00)00218-3
BindingDB Entry DOI: 10.7270/Q23B5ZCD
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50089618
PNG
(9-(6-Chloro-pyridin-3-yl)-3,6-dihydroxy-4-hydroxym...)
Show SMILES CC1(CO)[C@@H](O)CC[C@@]2(C)C1C[C@H](O)[C@@]1(C)Oc3cc(oc(=O)c3C(=O)C21)-c1ccc(Cl)nc1
Show InChI InChI=1S/C25H28ClNO7/c1-23-7-6-16(29)24(2,11-28)15(23)9-17(30)25(3)21(23)20(31)19-14(34-25)8-13(33-22(19)32)12-4-5-18(26)27-10-12/h4-5,8,10,15-17,21,28-30H,6-7,9,11H2,1-3H3/t15?,16-,17-,21?,23-,24?,25+/m0/s1
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n/an/a 8.00E+4n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase


Bioorg Med Chem Lett 10: 1315-6 (2000)


Article DOI: 10.1016/s0960-894x(00)00218-3
BindingDB Entry DOI: 10.7270/Q23B5ZCD
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50089617
PNG
(3,6-Dihydroxy-4-hydroxymethyl-9-(3-methoxy-phenyl)...)
Show SMILES COc1cccc(c1)-c1cc2O[C@]3(C)[C@@H](O)CC4C(C)(CO)[C@@H](O)CC[C@]4(C)C3C(=O)c2c(=O)o1
Show InChI InChI=1S/C27H32O8/c1-25-9-8-19(29)26(2,13-28)18(25)12-20(30)27(3)23(25)22(31)21-17(35-27)11-16(34-24(21)32)14-6-5-7-15(10-14)33-4/h5-7,10-11,18-20,23,28-30H,8-9,12-13H2,1-4H3/t18?,19-,20-,23?,25-,26?,27+/m0/s1
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n/an/a>9.30E+4n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase


Bioorg Med Chem Lett 10: 1315-6 (2000)


Article DOI: 10.1016/s0960-894x(00)00218-3
BindingDB Entry DOI: 10.7270/Q23B5ZCD
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50089626
PNG
(3,6-Dihydroxy-4-hydroxymethyl-4,6a,12b-trimethyl-9...)
Show SMILES CC1(CO)[C@@H](O)CC[C@@]2(C)C1C[C@H](O)[C@@]1(C)Oc3cc(oc(=O)c3C(=O)C21)-c1ccccc1
Show InChI InChI=1S/C26H30O7/c1-24-10-9-18(28)25(2,13-27)17(24)12-19(29)26(3)22(24)21(30)20-16(33-26)11-15(32-23(20)31)14-7-5-4-6-8-14/h4-8,11,17-19,22,27-29H,9-10,12-13H2,1-3H3/t17?,18-,19-,22?,24-,25?,26+/m0/s1
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n/an/a 9.90E+4n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase


Bioorg Med Chem Lett 10: 1315-6 (2000)


Article DOI: 10.1016/s0960-894x(00)00218-3
BindingDB Entry DOI: 10.7270/Q23B5ZCD
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50089622
PNG
(3,6-Dihydroxy-4-hydroxymethyl-4,6a,12b-trimethyl-9...)
Show SMILES CC1(CO)[C@@H](O)CC[C@@]2(C)C1C[C@H](O)[C@@]1(C)Oc3cc(oc(=O)c3C(=O)C21)-c1ccccn1
Show InChI InChI=1S/C25H29NO7/c1-23-8-7-17(28)24(2,12-27)16(23)11-18(29)25(3)21(23)20(30)19-15(33-25)10-14(32-22(19)31)13-6-4-5-9-26-13/h4-6,9-10,16-18,21,27-29H,7-8,11-12H2,1-3H3/t16?,17-,18-,21?,23-,24?,25+/m0/s1
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n/an/a 1.01E+5n/an/an/an/an/an/a



Kitasato University

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase


Bioorg Med Chem Lett 10: 1315-6 (2000)


Article DOI: 10.1016/s0960-894x(00)00218-3
BindingDB Entry DOI: 10.7270/Q23B5ZCD
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%