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Compile Data Set for Download or QSAR

Found 139 hits with Last Name = 'woo' and Initial = 'mh'   
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
Cholinesterase


(Homo sapiens (Human))
BDBM50092532
PNG
(CHEMBL3586200)
Show SMILES C[C@@]12CC[C@@H]3[C@](C)(CC[C@H](OC(=O)CCc4ccc(O)cc4)[C@]3(C)C(O)=O)[C@H]1CC[C@H]1C(C2)=CC[C@H]2[C@@](C)(CO)[C@H](O)CC[C@]12C
Show InChI InChI=1S/C39H56O7/c1-35-19-16-30-37(3,21-18-32(39(30,5)34(44)45)46-33(43)15-8-24-6-10-26(41)11-7-24)28(35)14-12-27-25(22-35)9-13-29-36(27,2)20-17-31(42)38(29,4)23-40/h6-7,9-11,27-32,40-42H,8,12-23H2,1-5H3,(H,44,45)/t27-,28-,29+,30+,31+,32-,35-,36+,37+,38+,39+/m0/s1
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990n/an/an/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Inhibition of BChE (unknown origin) by Dixon plot analysis


Bioorg Med Chem 23: 3126-34 (2015)


Article DOI: 10.1016/j.bmc.2015.04.080
BindingDB Entry DOI: 10.7270/Q24X59JZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50092540
PNG
(CHEMBL3586207)
Show SMILES CCCC[C@@H](O)\C=C\C=C\C(O)=O
Show InChI InChI=1S/C10H16O3/c1-2-3-6-9(11)7-4-5-8-10(12)13/h4-5,7-9,11H,2-3,6H2,1H3,(H,12,13)/b7-4+,8-5+/t9-/m1/s1
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1.17E+3n/an/an/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) by Dixon plot analysis


Bioorg Med Chem 23: 3126-34 (2015)


Article DOI: 10.1016/j.bmc.2015.04.080
BindingDB Entry DOI: 10.7270/Q24X59JZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50092531
PNG
(CHEMBL3586199)
Show SMILES CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)C[C@@]4(O)CC[C@H]5C(C)(C)[C@H](CC[C@]5(C)[C@H]4CC[C@H]23)OC(C)=O)C1(C)C
Show InChI InChI=1S/C34H56O5/c1-21(35)38-27-14-17-32(8)23(29(27,3)4)12-16-31(7)20-34(37)19-13-24-30(5,6)28(39-22(2)36)15-18-33(24,9)26(34)11-10-25(31)32/h23-28,37H,10-20H2,1-9H3/t23-,24-,25-,26+,27-,28-,31-,32-,33-,34-/m0/s1
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2.49E+3n/an/an/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) by Dixon plot analysis


Bioorg Med Chem 23: 3126-34 (2015)


Article DOI: 10.1016/j.bmc.2015.04.080
BindingDB Entry DOI: 10.7270/Q24X59JZ
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50241345
PNG
(Apigenin 7-O-β-D-glucuronide (9) | CHEMBL2542...)
Show SMILES O[C@H]1[C@H](Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)cc2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O
Show InChI InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
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2.60E+3n/an/an/an/an/an/an/an/a



Catholic University of Daegu



Assay Description
The reaction mixtures contained in various different concentrations of p-NPP as a PTP1B substrate in the presence or absence of the active compound. ...


Bioorg Chem 72: 293-300 (2017)


BindingDB Entry DOI: 10.7270/Q2Q52NH6
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM4078
PNG
(6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0...)
Show SMILES Oc1cc2c3c(oc(=O)c4cc(O)c(O)c(oc2=O)c34)c1O
Show InChI InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H
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2.80E+3n/an/an/an/an/an/an/an/a



Catholic University of Daegu



Assay Description
The reaction mixtures contained in various different concentrations of p-NPP as a PTP1B substrate in the presence or absence of the active compound. ...


Bioorg Chem 72: 293-300 (2017)


BindingDB Entry DOI: 10.7270/Q2Q52NH6
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM226157
PNG
(PTP1B spring 7 (7))
Show SMILES COc1ccc(-c2ccc(O)cc2)c(C(c2ccc(O)cc2)c2ccc(O)cc2)c1C#Cc1ccc(O)cc1
Show InChI InChI=1S/C34H26O5/c1-39-32-21-20-30(23-5-13-27(36)14-6-23)34(31(32)19-4-22-2-11-26(35)12-3-22)33(24-7-15-28(37)16-8-24)25-9-17-29(38)18-10-25/h2-3,5-18,20-21,33,35-38H,1H3
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3.00E+3 -32.8 4.80E+3n/an/an/an/a6.037



Catholic University of Daegu



Assay Description
In each 96-well plates (total 200 μL of volume), there were 2 mM p-NPP and PTP1B (0.05-0.1 μg) in a buffer containing 50 mM citrate (pH 6.0...


Bioorg Chem 72: 273-281 (2017)


BindingDB Entry DOI: 10.7270/Q2ZP450S
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50060922
PNG
(CHEMBL3394769)
Show SMILES OCc1ccc(-c2ccc(O)cc2)c(C(=C2C=CC(=O)C=C2)c2ccc(O)cc2)c1C#Cc1ccc(O)cc1
Show InChI InChI=1S/C34H24O5/c35-21-26-10-20-31(23-4-13-28(37)14-5-23)34(32(26)19-3-22-1-11-27(36)12-2-22)33(24-6-15-29(38)16-7-24)25-8-17-30(39)18-9-25/h1-2,4-18,20,35-38H,21H2
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3.00E+3n/an/an/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Mixed-competitive inhibition of human recombinant PTP1B using p-nitrophenylphosphate as substrate by Lineweaver-Burk plot analysis


J Nat Prod 78: 34-42 (2015)


Article DOI: 10.1021/np5005856
BindingDB Entry DOI: 10.7270/Q2TX3H15
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50093525
PNG
(TAIWANIAFLAVONE | taiwaniaflavone)
Show SMILES Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1-c1cc(ccc1O)-c1cc(=O)c2c(O)cc(O)cc2o1
Show InChI InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)30-26(29(38)28-21(36)9-17(33)11-25(28)40-30)18-7-14(3-6-19(18)34)23-12-22(37)27-20(35)8-16(32)10-24(27)39-23/h1-12,31-36H
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4.50E+3n/an/an/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Mixed-competitive inhibition of human recombinant PTP1B using p-NPP as substrate preincubated for 10 mins followed by substrate addition measured aft...


Bioorg Med Chem 23: 3730-7 (2015)


Article DOI: 10.1016/j.bmc.2015.04.007
BindingDB Entry DOI: 10.7270/Q25T3N81
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50259862
PNG
(13,II8-biapigenin | 3,8''-biapigenin | CHEMBL51525...)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)c(-c3c(oc4cc(O)cc(O)c4c3=O)-c3ccc(O)cc3)c2o1
Show InChI InChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)22-12-21(37)24-19(35)11-20(36)26(30(24)39-22)27-28(38)25-18(34)9-17(33)10-23(25)40-29(27)14-3-7-16(32)8-4-14/h1-12,31-36H
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4.60E+3n/an/an/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Mixed-competitive inhibition of human recombinant PTP1B using p-NPP as substrate preincubated for 10 mins followed by substrate addition measured aft...


Bioorg Med Chem 23: 3730-7 (2015)


Article DOI: 10.1016/j.bmc.2015.04.007
BindingDB Entry DOI: 10.7270/Q25T3N81
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50092529
PNG
(CHEMBL3586197)
Show SMILES CC1(C)[C@H](O)CC[C@]2(C)[C@H]3CC[C@H]4[C@@](C)(CC[C@H]5C(C)(C)C(=O)CC[C@]45C)CC3=CC(=O)[C@@H]12
Show InChI InChI=1S/C30H46O3/c1-26(2)21-10-13-28(5)17-18-16-20(31)25-27(3,4)24(33)11-14-29(25,6)19(18)8-9-22(28)30(21,7)15-12-23(26)32/h16,19,21-22,24-25,33H,8-15,17H2,1-7H3/t19-,21-,22-,24+,25-,28-,29+,30-/m0/s1
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4.78E+3n/an/an/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Inhibition of BChE (unknown origin) by Dixon plot analysis


Bioorg Med Chem 23: 3126-34 (2015)


Article DOI: 10.1016/j.bmc.2015.04.080
BindingDB Entry DOI: 10.7270/Q24X59JZ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50092533
PNG
(CHEMBL3586201)
Show SMILES CC1(C)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]1(C)CC3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@H]21
Show InChI InChI=1S/C30H50O2/c1-26(2)21-10-8-19-18-28(5)15-12-22-27(3,4)25(32)14-17-30(22,7)23(28)11-9-20(19)29(21,6)16-13-24(26)31/h8,20-25,31-32H,9-18H2,1-7H3/t20-,21-,22-,23-,24-,25+,28-,29+,30-/m0/s1
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4.88E+3n/an/an/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Inhibition of BChE (unknown origin) by Dixon plot analysis


Bioorg Med Chem 23: 3126-34 (2015)


Article DOI: 10.1016/j.bmc.2015.04.080
BindingDB Entry DOI: 10.7270/Q24X59JZ
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50148911
PNG
((3beta)-3-hydroxyurs-12-en-28-oic acid | 3beta-hyd...)
Show SMILES C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O
Show InChI InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
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6.40E+3n/an/an/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Mixed-competitive inhibition of human recombinant PTP1B using p-NPP as substrate preincubated for 10 mins followed by substrate addition measured aft...


Bioorg Med Chem 23: 3730-7 (2015)


Article DOI: 10.1016/j.bmc.2015.04.007
BindingDB Entry DOI: 10.7270/Q25T3N81
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50323212
PNG
(6-[5-(5,7-Dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydro...)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)c(c(O)cc2o1)-c1cc(ccc1O)-c1cc(O)c2c(cc(O)cc2=O)o1
Show InChI InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)23-11-22(37)29-26(39-23)12-20(35)27(30(29)38)17-7-14(3-6-18(17)33)24-10-21(36)28-19(34)8-16(32)9-25(28)40-24/h1-12,31-33,35-36,38H
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6.80E+3n/an/an/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B using p-NPP as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by micr...


Bioorg Med Chem 23: 3730-7 (2015)


Article DOI: 10.1016/j.bmc.2015.04.007
BindingDB Entry DOI: 10.7270/Q25T3N81
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50129952
PNG
(2-(3-(5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-c...)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)c(-c3cc(ccc3O)-c3cc(O)c4c(cc(O)cc4=O)o3)c2o1
Show InChI InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-33,35-37H
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7.80E+3n/an/an/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B using p-NPP as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by micr...


Bioorg Med Chem 23: 3730-7 (2015)


Article DOI: 10.1016/j.bmc.2015.04.007
BindingDB Entry DOI: 10.7270/Q25T3N81
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50092532
PNG
(CHEMBL3586200)
Show SMILES C[C@@]12CC[C@@H]3[C@](C)(CC[C@H](OC(=O)CCc4ccc(O)cc4)[C@]3(C)C(O)=O)[C@H]1CC[C@H]1C(C2)=CC[C@H]2[C@@](C)(CO)[C@H](O)CC[C@]12C
Show InChI InChI=1S/C39H56O7/c1-35-19-16-30-37(3,21-18-32(39(30,5)34(44)45)46-33(43)15-8-24-6-10-26(41)11-7-24)28(35)14-12-27-25(22-35)9-13-29-36(27,2)20-17-31(42)38(29,4)23-40/h6-7,9-11,27-32,40-42H,8,12-23H2,1-5H3,(H,44,45)/t27-,28-,29+,30+,31+,32-,35-,36+,37+,38+,39+/m0/s1
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7.97E+3n/an/an/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) by Dixon plot analysis


Bioorg Med Chem 23: 3126-34 (2015)


Article DOI: 10.1016/j.bmc.2015.04.080
BindingDB Entry DOI: 10.7270/Q24X59JZ
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50060921
PNG
(CHEMBL3394770)
Show SMILES COc1ccc(cc1)C(=C1C=CC(=O)C=C1)c1c(ccc(CO)c1C#Cc1ccc(O)cc1)-c1ccc(O)cc1
Show InChI InChI=1S/C35H26O5/c1-40-31-18-9-26(10-19-31)34(25-7-16-30(39)17-8-25)35-32(24-5-14-29(38)15-6-24)21-11-27(22-36)33(35)20-4-23-2-12-28(37)13-3-23/h2-3,5-19,21,36-38H,22H2,1H3
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8.90E+3n/an/an/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Mixed-competitive inhibition of human recombinant PTP1B using p-nitrophenylphosphate as substrate by Lineweaver-Burk plot analysis


J Nat Prod 78: 34-42 (2015)


Article DOI: 10.1021/np5005856
BindingDB Entry DOI: 10.7270/Q2TX3H15
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM226153
PNG
(Selaginellin U (2))
Show SMILES Cc1ccc(-c2ccc(O)cc2)c(C(=C2C=CC(=O)C=C2)c2ccc(O)cc2)c1C#Cc1ccc(O)cc1
Show InChI InChI=1S/C34H24O4/c1-22-2-20-32(24-6-14-28(36)15-7-24)34(31(22)21-5-23-3-12-27(35)13-4-23)33(25-8-16-29(37)17-9-25)26-10-18-30(38)19-11-26/h2-4,6-20,35-37H,1H3
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9.70E+3 -29.8 1.38E+4n/an/an/an/a6.037



Catholic University of Daegu



Assay Description
In each 96-well plates (total 200 μL of volume), there were 2 mM p-NPP and PTP1B (0.05-0.1 μg) in a buffer containing 50 mM citrate (pH 6.0...


Bioorg Chem 72: 273-281 (2017)


BindingDB Entry DOI: 10.7270/Q2ZP450S
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50060920
PNG
(CHEMBL3394771)
Show SMILES OCc1ccc(-c2ccc(O)cc2O)c(c1C#Cc1ccc(O)cc1)C(O)(c1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C34H26O7/c35-20-22-4-17-31(30-18-15-28(39)19-32(30)40)33(29(22)16-3-21-1-9-25(36)10-2-21)34(41,23-5-11-26(37)12-6-23)24-7-13-27(38)14-8-24/h1-2,4-15,17-19,35-41H,20H2
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1.03E+4n/an/an/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of human recombinant PTP1B using p-nitrophenylphosphate as substrate by Lineweaver-Burk plot analysis


J Nat Prod 78: 34-42 (2015)


Article DOI: 10.1021/np5005856
BindingDB Entry DOI: 10.7270/Q2TX3H15
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50093524
PNG
(CHEMBL3585680)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2ccc(O)c(-c3cc([C@@H]4CC(=O)c5c(O)cc(O)cc5O4)c(O)cc3O)c2o1
Show InChI InChI=1S/C30H20O10/c31-14-3-1-13(2-4-14)25-11-22(36)16-5-6-19(33)28(30(16)40-25)18-9-17(20(34)10-21(18)35)26-12-24(38)29-23(37)7-15(32)8-27(29)39-26/h1-11,26,31-35,37H,12H2/t26-/m0/s1
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1.04E+4n/an/an/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B using p-NPP as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by micr...


Bioorg Med Chem 23: 3730-7 (2015)


Article DOI: 10.1016/j.bmc.2015.04.007
BindingDB Entry DOI: 10.7270/Q25T3N81
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50323213
PNG
(CHEMBL1208973 | cupressuflavone)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)c(-c3c(O)cc(O)c4c3oc(cc4=O)-c3ccc(O)cc3)c2o1
Show InChI InChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)23-11-21(37)25-17(33)9-19(35)27(29(25)39-23)28-20(36)10-18(34)26-22(38)12-24(40-30(26)28)14-3-7-16(32)8-4-14/h1-12,31-36H
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1.07E+4n/an/an/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B using p-NPP as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by micr...


Bioorg Med Chem 23: 3730-7 (2015)


Article DOI: 10.1016/j.bmc.2015.04.007
BindingDB Entry DOI: 10.7270/Q25T3N81
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM226155
PNG
(Selaginellin W (4))
Show SMILES Oc1ccc(cc1)C#Cc1cccc(-c2ccc(O)cc2O)c1C(=C1C=CC(=O)C=C1)c1ccc(O)cc1
Show InChI InChI=1S/C33H22O5/c34-25-12-5-21(6-13-25)4-7-22-2-1-3-30(29-19-18-28(37)20-31(29)38)33(22)32(23-8-14-26(35)15-9-23)24-10-16-27(36)17-11-24/h1-3,5-6,8-20,34-35,37-38H
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1.11E+4 -29.4 1.46E+4n/an/an/an/a6.037



Catholic University of Daegu



Assay Description
In each 96-well plates (total 200 μL of volume), there were 2 mM p-NPP and PTP1B (0.05-0.1 μg) in a buffer containing 50 mM citrate (pH 6.0...


Bioorg Chem 72: 273-281 (2017)


BindingDB Entry DOI: 10.7270/Q2ZP450S
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM226154
PNG
(Selaginellin V (3))
Show SMILES COc1cc(ccc1O)C#Cc1c(CO)ccc(-c2ccc(O)cc2)c1C(=C1C=CC(=O)C=C1)c1ccc(O)cc1
Show InChI InChI=1S/C35H26O6/c1-41-33-20-22(3-19-32(33)40)2-17-31-26(21-36)10-18-30(23-4-11-27(37)12-5-23)35(31)34(24-6-13-28(38)14-7-24)25-8-15-29(39)16-9-25/h3-16,18-20,36-38,40H,21H2,1H3
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1.13E+4 -29.4 1.45E+4n/an/an/an/a6.037



Catholic University of Daegu



Assay Description
In each 96-well plates (total 200 μL of volume), there were 2 mM p-NPP and PTP1B (0.05-0.1 μg) in a buffer containing 50 mM citrate (pH 6.0...


Bioorg Chem 72: 273-281 (2017)


BindingDB Entry DOI: 10.7270/Q2ZP450S
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM226156
PNG
(PTP1B spring 5 (5))
Show SMILES OCc1ccc(-c2ccc(O)cc2O)c(C(=C2C=CC(=O)C=C2)c2ccc(O)cc2)c1C#Cc1ccc(O)cc1
Show InChI InChI=1S/C34H24O6/c35-20-24-8-17-31(30-18-15-28(39)19-32(30)40)34(29(24)16-3-21-1-9-25(36)10-2-21)33(22-4-11-26(37)12-5-22)23-6-13-27(38)14-7-23/h1-2,4-15,17-19,35-37,39-40H,20H2
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1.39E+4 -28.8 1.59E+4n/an/an/an/a6.037



Catholic University of Daegu



Assay Description
In each 96-well plates (total 200 μL of volume), there were 2 mM p-NPP and PTP1B (0.05-0.1 μg) in a buffer containing 50 mM citrate (pH 6.0...


Bioorg Chem 72: 273-281 (2017)


BindingDB Entry DOI: 10.7270/Q2ZP450S
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50060918
PNG
(SELAGINELLIN | Selaginellin)
Show SMILES Oc1ccc(cc1)C#Cc1cccc(-c2ccc(O)cc2)c1C(=C1C=CC(=O)C=C1)c1ccccc1
Show InChI InChI=1S/C33H22O3/c34-28-17-10-23(11-18-28)9-12-26-7-4-8-31(24-13-19-29(35)20-14-24)33(26)32(25-5-2-1-3-6-25)27-15-21-30(36)22-16-27/h1-8,10-11,13-22,34-35H
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1.39E+4n/an/an/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Mixed-competitive inhibition of human recombinant PTP1B using p-nitrophenylphosphate as substrate by Lineweaver-Burk plot analysis


J Nat Prod 78: 34-42 (2015)


Article DOI: 10.1021/np5005856
BindingDB Entry DOI: 10.7270/Q2TX3H15
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50093523
PNG
(CHEMBL3585679 | PTP1B spring 6 (6))
Show SMILES OCc1ccc(-c2ccc(O)cc2)c(C(O)=O)c1C#Cc1ccc(O)cc1
Show InChI InChI=1S/C22H16O5/c23-13-16-6-12-19(15-4-9-18(25)10-5-15)21(22(26)27)20(16)11-3-14-1-7-17(24)8-2-14/h1-2,4-10,12,23-25H,13H2,(H,26,27)
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1.45E+4 -28.7 1.32E+4n/an/an/an/a6.037



Catholic University of Daegu



Assay Description
In each 96-well plates (total 200 μL of volume), there were 2 mM p-NPP and PTP1B (0.05-0.1 μg) in a buffer containing 50 mM citrate (pH 6.0...


Bioorg Chem 72: 273-281 (2017)


BindingDB Entry DOI: 10.7270/Q2ZP450S
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50093523
PNG
(CHEMBL3585679 | PTP1B spring 6 (6))
Show SMILES OCc1ccc(-c2ccc(O)cc2)c(C(O)=O)c1C#Cc1ccc(O)cc1
Show InChI InChI=1S/C22H16O5/c23-13-16-6-12-19(15-4-9-18(25)10-5-15)21(22(26)27)20(16)11-3-14-1-7-17(24)8-2-14/h1-2,4-10,12,23-25H,13H2,(H,26,27)
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1.45E+4n/an/an/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B using p-NPP as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by micr...


Bioorg Med Chem 23: 3730-7 (2015)


Article DOI: 10.1016/j.bmc.2015.04.007
BindingDB Entry DOI: 10.7270/Q25T3N81
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50060919
PNG
(CHEMBL3394772)
Show SMILES COCc1ccc(-c2ccc(O)cc2O)c(c1C#Cc1ccc(O)cc1)C(O)(c1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C35H28O7/c1-42-21-23-5-18-32(31-19-16-29(39)20-33(31)40)34(30(23)17-4-22-2-10-26(36)11-3-22)35(41,24-6-12-27(37)13-7-24)25-8-14-28(38)15-9-25/h2-3,5-16,18-20,36-41H,21H2,1H3
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1.51E+4n/an/an/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of human recombinant PTP1B using p-nitrophenylphosphate as substrate by Lineweaver-Burk plot analysis


J Nat Prod 78: 34-42 (2015)


Article DOI: 10.1021/np5005856
BindingDB Entry DOI: 10.7270/Q2TX3H15
More data for this
Ligand-Target Pair
Pancreatic lipase


(Sus scrofa (Pig))
BDBM24567
PNG
((2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-...)
Show SMILES CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O
Show InChI InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t24-,25-,26-,27-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrate assessed as formation of p-nitrophenol preincubated for 10 mins fol...


Bioorg Med Chem Lett 26: 2788-2794 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.066
BindingDB Entry DOI: 10.7270/Q2WD42GF
More data for this
Ligand-Target Pair
Pancreatic lipase


(Sus scrofa (Pig))
BDBM50303006
PNG
(CHEMBL517247 | mulberrofuran D)
Show SMILES CC(C)=CCC\C(C)=C\Cc1c(O)ccc2cc(oc12)-c1cc(O)cc(O)c1CC=C(C)C
Show InChI InChI=1S/C29H34O4/c1-18(2)7-6-8-20(5)10-13-24-26(31)14-11-21-15-28(33-29(21)24)25-16-22(30)17-27(32)23(25)12-9-19(3)4/h7,9-11,14-17,30-32H,6,8,12-13H2,1-5H3/b20-10+
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n/an/a 90n/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrate assessed as formation of p-nitrophenol preincubated for 10 mins fol...


Bioorg Med Chem Lett 26: 2788-2794 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.066
BindingDB Entry DOI: 10.7270/Q2WD42GF
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50203126
PNG
(3,4-dimethoxy-6,7-dihydro-[1,3]dioxolo[4,5-g]pyrid...)
Show SMILES COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC
Show InChI InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
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n/an/a 100n/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine as substrate assessed as substrate hydrolysis by spectrophotometric/Ellman method


Bioorg Med Chem 23: 3126-34 (2015)


Article DOI: 10.1016/j.bmc.2015.04.080
BindingDB Entry DOI: 10.7270/Q24X59JZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50092540
PNG
(CHEMBL3586207)
Show SMILES CCCC[C@@H](O)\C=C\C=C\C(O)=O
Show InChI InChI=1S/C10H16O3/c1-2-3-6-9(11)7-4-5-8-10(12)13/h4-5,7-9,11H,2-3,6H2,1H3,(H,12,13)/b7-4+,8-5+/t9-/m1/s1
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n/an/a 220n/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine as substrate assessed as substrate hydrolysis by spectrophotometric/Ellman method


Bioorg Med Chem 23: 3126-34 (2015)


Article DOI: 10.1016/j.bmc.2015.04.080
BindingDB Entry DOI: 10.7270/Q24X59JZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50092529
PNG
(CHEMBL3586197)
Show SMILES CC1(C)[C@H](O)CC[C@]2(C)[C@H]3CC[C@H]4[C@@](C)(CC[C@H]5C(C)(C)C(=O)CC[C@]45C)CC3=CC(=O)[C@@H]12
Show InChI InChI=1S/C30H46O3/c1-26(2)21-10-13-28(5)17-18-16-20(31)25-27(3,4)24(33)11-14-29(25,6)19(18)8-9-22(28)30(21,7)15-12-23(26)32/h16,19,21-22,24-25,33H,8-15,17H2,1-7H3/t19-,21-,22-,24+,25-,28-,29+,30-/m0/s1
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n/an/a 230n/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 by fluorescence resonance energy transfer (FRET) assay


Bioorg Med Chem 23: 3126-34 (2015)


Article DOI: 10.1016/j.bmc.2015.04.080
BindingDB Entry DOI: 10.7270/Q24X59JZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50092537
PNG
(CHEMBL3586204)
Show SMILES C[C@@]12CC[C@@H]3[C@](C)(CC[C@H](OC(=O)c4ccc(O)cc4)[C@]3(C)C(O)=O)[C@H]1CC[C@@H]1[C@@]3(C)CC[C@@H](O)[C@](C)(CO)[C@@H]3C[C@H](O)[C@@]1(O)C2
Show InChI InChI=1S/C37H54O9/c1-32-15-12-24-33(2,17-14-29(36(24,5)31(43)44)46-30(42)21-6-8-22(39)9-7-21)23(32)10-11-25-34(3)16-13-27(40)35(4,20-38)26(34)18-28(41)37(25,45)19-32/h6-9,23-29,38-41,45H,10-20H2,1-5H3,(H,43,44)/t23-,24+,25+,26+,27+,28-,29-,32-,33+,34+,35+,36+,37+/m0/s1
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n/an/a 310n/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 by fluorescence resonance energy transfer (FRET) assay


Bioorg Med Chem 23: 3126-34 (2015)


Article DOI: 10.1016/j.bmc.2015.04.080
BindingDB Entry DOI: 10.7270/Q24X59JZ
More data for this
Ligand-Target Pair
Pancreatic lipase


(Sus scrofa (Pig))
BDBM50168024
PNG
(CHEMBL3800462)
Show SMILES CC(C)=CCC\C(C)=C/CC\C(C)=C/Cc1c(O)cc(O)c(CC=C(C)C)c1-c1cc2ccc(O)cc2o1
Show InChI InChI=1S/C34H42O4/c1-22(2)9-7-10-24(5)11-8-12-25(6)14-18-29-31(37)21-30(36)28(17-13-23(3)4)34(29)33-19-26-15-16-27(35)20-32(26)38-33/h9,11,13-16,19-21,35-37H,7-8,10,12,17-18H2,1-6H3/b24-11-,25-14-
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n/an/a 390n/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrate assessed as formation of p-nitrophenol preincubated for 10 mins fol...


Bioorg Med Chem Lett 26: 2788-2794 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.066
BindingDB Entry DOI: 10.7270/Q2WD42GF
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50092532
PNG
(CHEMBL3586200)
Show SMILES C[C@@]12CC[C@@H]3[C@](C)(CC[C@H](OC(=O)CCc4ccc(O)cc4)[C@]3(C)C(O)=O)[C@H]1CC[C@H]1C(C2)=CC[C@H]2[C@@](C)(CO)[C@H](O)CC[C@]12C
Show InChI InChI=1S/C39H56O7/c1-35-19-16-30-37(3,21-18-32(39(30,5)34(44)45)46-33(43)15-8-24-6-10-26(41)11-7-24)28(35)14-12-27-25(22-35)9-13-29-36(27,2)20-17-31(42)38(29,4)23-40/h6-7,9-11,27-32,40-42H,8,12-23H2,1-5H3,(H,44,45)/t27-,28-,29+,30+,31+,32-,35-,36+,37+,38+,39+/m0/s1
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n/an/a 420n/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Inhibition of BChE (unknown origin) using butyrylthiocholine as substrate assessed as substrate hydrolysis by spectrophotometric/Ellman method


Bioorg Med Chem 23: 3126-34 (2015)


Article DOI: 10.1016/j.bmc.2015.04.080
BindingDB Entry DOI: 10.7270/Q24X59JZ
More data for this
Ligand-Target Pair
Pancreatic lipase


(Sus scrofa (Pig))
BDBM50168022
PNG
(CHEMBL3797266)
Show SMILES CC(C)=CCC\C(C)=C/Cc1c(O)ccc2cc(oc12)-c1cc(O)c2ccoc2c1
Show InChI InChI=1S/C26H26O4/c1-16(2)5-4-6-17(3)7-9-21-22(27)10-8-18-14-24(30-26(18)21)19-13-23(28)20-11-12-29-25(20)15-19/h5,7-8,10-15,27-28H,4,6,9H2,1-3H3/b17-7-
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n/an/a 480n/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrate assessed as formation of p-nitrophenol preincubated for 10 mins fol...


Bioorg Med Chem Lett 26: 2788-2794 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.066
BindingDB Entry DOI: 10.7270/Q2WD42GF
More data for this
Ligand-Target Pair
Pancreatic lipase


(Sus scrofa (Pig))
BDBM50168023
PNG
(CHEMBL3800628)
Show SMILES COc1cc(O)cc(-c2cc3ccc(O)cc3o2)c1C\C=C(\C)CC\C=C(\C)CCC=C(C)C
Show InChI InChI=1S/C30H36O4/c1-20(2)8-6-9-21(3)10-7-11-22(4)12-15-26-27(17-25(32)19-29(26)33-5)30-16-23-13-14-24(31)18-28(23)34-30/h8,10,12-14,16-19,31-32H,6-7,9,11,15H2,1-5H3/b21-10-,22-12-
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n/an/a 570n/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrate assessed as formation of p-nitrophenol preincubated for 10 mins fol...


Bioorg Med Chem Lett 26: 2788-2794 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.066
BindingDB Entry DOI: 10.7270/Q2WD42GF
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50060923
PNG
(CHEMBL3394773)
Show SMILES OC(=O)c1nnc(o1)-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C15H10N2O3/c18-15(19)14-17-16-13(20-14)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H,18,19)
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n/an/a 700n/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B using p-nitrophenylphosphate as substrate


J Nat Prod 78: 34-42 (2015)


Article DOI: 10.1021/np5005856
BindingDB Entry DOI: 10.7270/Q2TX3H15
More data for this
Ligand-Target Pair
Pancreatic lipase


(Sus scrofa (Pig))
BDBM50303004
PNG
(CHEMBL562810 | mulberrofuran W)
Show SMILES CC(C)=CCC\C(C)=C/CC\C(C)=C/Cc1c(O)cc(O)cc1-c1cc2ccc(O)cc2o1
Show InChI InChI=1S/C29H34O4/c1-19(2)7-5-8-20(3)9-6-10-21(4)11-14-25-26(16-24(31)17-27(25)32)29-15-22-12-13-23(30)18-28(22)33-29/h7,9,11-13,15-18,30-32H,5-6,8,10,14H2,1-4H3/b20-9-,21-11-
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n/an/a 700n/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrate assessed as formation of p-nitrophenol preincubated for 10 mins fol...


Bioorg Med Chem Lett 26: 2788-2794 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.066
BindingDB Entry DOI: 10.7270/Q2WD42GF
More data for this
Ligand-Target Pair
Pancreatic lipase


(Sus scrofa (Pig))
BDBM50168019
PNG
(CHEMBL3798170)
Show SMILES CC(C)=CCC\C(C)=C/Cc1c(O)cc2O[C@@H](CC(=O)c2c1O)c1ccc(O)c(CC=C(C)C)c1O
Show InChI InChI=1S/C30H36O6/c1-17(2)7-6-8-19(5)10-12-21-24(32)15-27-28(30(21)35)25(33)16-26(36-27)22-13-14-23(31)20(29(22)34)11-9-18(3)4/h7,9-10,13-15,26,31-32,34-35H,6,8,11-12,16H2,1-5H3/b19-10-/t26-/m0/s1
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n/an/a 710n/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrate assessed as formation of p-nitrophenol preincubated for 10 mins fol...


Bioorg Med Chem Lett 26: 2788-2794 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.066
BindingDB Entry DOI: 10.7270/Q2WD42GF
More data for this
Ligand-Target Pair
Pancreatic lipase


(Sus scrofa (Pig))
BDBM50168021
PNG
(CHEMBL3800241)
Show SMILES CC(C)=CCCC1(C)Oc2cc(cc(O)c2C=C1)-c1cc2ccc(O)cc2o1
Show InChI InChI=1S/C24H24O4/c1-15(2)5-4-9-24(3)10-8-19-20(26)11-17(13-23(19)28-24)21-12-16-6-7-18(25)14-22(16)27-21/h5-8,10-14,25-26H,4,9H2,1-3H3
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n/an/a 760n/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrate assessed as formation of p-nitrophenol preincubated for 10 mins fol...


Bioorg Med Chem Lett 26: 2788-2794 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.066
BindingDB Entry DOI: 10.7270/Q2WD42GF
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50203126
PNG
(3,4-dimethoxy-6,7-dihydro-[1,3]dioxolo[4,5-g]pyrid...)
Show SMILES COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC
Show InChI InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
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n/an/a 770n/an/an/an/a8.025



Catholic University of Daegu



Assay Description
Briefly, 140 μL of sodium phosphate buffer (pH 8.0), 20 μL of each tested compound with different concentrations (4, 20, and 100 μM) a...


Bioorg Chem 72: 293-300 (2017)


BindingDB Entry DOI: 10.7270/Q2Q52NH6
More data for this
Ligand-Target Pair
Pancreatic lipase


(Sus scrofa (Pig))
BDBM50168018
PNG
(CHEMBL3798236)
Show SMILES COc1cc(O)cc(\C=C\c2ccc(O)cc2)c1C\C=C(\C)CCC=C(C)C
Show InChI InChI=1S/C25H30O3/c1-18(2)6-5-7-19(3)8-15-24-21(16-23(27)17-25(24)28-4)12-9-20-10-13-22(26)14-11-20/h6,8-14,16-17,26-27H,5,7,15H2,1-4H3/b12-9+,19-8-
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n/an/a 850n/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrate assessed as formation of p-nitrophenol preincubated for 10 mins fol...


Bioorg Med Chem Lett 26: 2788-2794 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.066
BindingDB Entry DOI: 10.7270/Q2WD42GF
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50092531
PNG
(CHEMBL3586199)
Show SMILES CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)C[C@@]4(O)CC[C@H]5C(C)(C)[C@H](CC[C@]5(C)[C@H]4CC[C@H]23)OC(C)=O)C1(C)C
Show InChI InChI=1S/C34H56O5/c1-21(35)38-27-14-17-32(8)23(29(27,3)4)12-16-31(7)20-34(37)19-13-24-30(5,6)28(39-22(2)36)15-18-33(24,9)26(34)11-10-25(31)32/h23-28,37H,10-20H2,1-9H3/t23-,24-,25-,26+,27-,28-,31-,32-,33-,34-/m0/s1
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n/an/a 910n/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine as substrate assessed as substrate hydrolysis by spectrophotometric/Ellman method


Bioorg Med Chem 23: 3126-34 (2015)


Article DOI: 10.1016/j.bmc.2015.04.080
BindingDB Entry DOI: 10.7270/Q24X59JZ
More data for this
Ligand-Target Pair
Pancreatic lipase


(Sus scrofa (Pig))
BDBM50168020
PNG
(CHEMBL3797932)
Show SMILES COc1cc(O)cc(-c2cc3ccc(O)c(C\C=C(\C)CCC=C(C)C)c3o2)c1CC=C(C)C
Show InChI InChI=1S/C30H36O4/c1-19(2)8-7-9-21(5)11-14-25-27(32)15-12-22-16-29(34-30(22)25)26-17-23(31)18-28(33-6)24(26)13-10-20(3)4/h8,10-12,15-18,31-32H,7,9,13-14H2,1-6H3/b21-11-
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n/an/a 920n/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrate assessed as formation of p-nitrophenol preincubated for 10 mins fol...


Bioorg Med Chem Lett 26: 2788-2794 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.066
BindingDB Entry DOI: 10.7270/Q2WD42GF
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50092530
PNG
(CHEMBL3586198)
Show SMILES COc1ccc(cc1O)C(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)C[C@]4(O)[C@@H](O)C[C@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@H]4CC[C@H]23)[C@@]1(C)C(O)=O
Show InChI InChI=1S/C38H56O9/c1-33(2)27-19-29(41)38(45)20-34(3)15-12-25-35(4,24(34)10-11-26(38)36(27,5)16-13-28(33)40)17-14-30(37(25,6)32(43)44)47-31(42)21-8-9-23(46-7)22(39)18-21/h8-9,18,24-30,39-41,45H,10-17,19-20H2,1-7H3,(H,43,44)/t24-,25+,26+,27-,28+,29-,30-,34-,35+,36+,37+,38+/m0/s1
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n/an/a 980n/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 by fluorescence resonance energy transfer (FRET) assay


Bioorg Med Chem 23: 3126-34 (2015)


Article DOI: 10.1016/j.bmc.2015.04.080
BindingDB Entry DOI: 10.7270/Q24X59JZ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50092527
PNG
(CHEMBL3586196)
Show SMILES C[C@@]12CC[C@@H]3[C@](C)(CC[C@H](OC(=O)\C=C\c4ccc(O)cc4)[C@]3(C)C(O)=O)[C@H]1CC[C@H]1C(C2)=CC[C@H]2[C@@](C)(CO)[C@H](O)CC[C@]12C
Show InChI InChI=1S/C39H54O7/c1-35-19-16-30-37(3,21-18-32(39(30,5)34(44)45)46-33(43)15-8-24-6-10-26(41)11-7-24)28(35)14-12-27-25(22-35)9-13-29-36(27,2)20-17-31(42)38(29,4)23-40/h6-11,15,27-32,40-42H,12-14,16-23H2,1-5H3,(H,44,45)/b15-8+/t27-,28-,29+,30+,31+,32-,35-,36+,37+,38+,39+/m0/s1
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n/an/a 1.07E+3n/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 by fluorescence resonance energy transfer (FRET) assay


Bioorg Med Chem 23: 3126-34 (2015)


Article DOI: 10.1016/j.bmc.2015.04.080
BindingDB Entry DOI: 10.7270/Q24X59JZ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50203126
PNG
(3,4-dimethoxy-6,7-dihydro-[1,3]dioxolo[4,5-g]pyrid...)
Show SMILES COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC
Show InChI InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
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n/an/a 1.09E+3n/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Inhibition of BChE (unknown origin) using butyrylthiocholine as substrate assessed as substrate hydrolysis by spectrophotometric/Ellman method


Bioorg Med Chem 23: 3126-34 (2015)


Article DOI: 10.1016/j.bmc.2015.04.080
BindingDB Entry DOI: 10.7270/Q24X59JZ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50092533
PNG
(CHEMBL3586201)
Show SMILES CC1(C)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]1(C)CC3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@H]21
Show InChI InChI=1S/C30H50O2/c1-26(2)21-10-8-19-18-28(5)15-12-22-27(3,4)25(32)14-17-30(22,7)23(28)11-9-20(19)29(21,6)16-13-24(26)31/h8,20-25,31-32H,9-18H2,1-7H3/t20-,21-,22-,23-,24-,25+,28-,29+,30-/m0/s1
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n/an/a 1.37E+3n/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Inhibition of BChE (unknown origin) using butyrylthiocholine as substrate assessed as substrate hydrolysis by spectrophotometric/Ellman method


Bioorg Med Chem 23: 3126-34 (2015)


Article DOI: 10.1016/j.bmc.2015.04.080
BindingDB Entry DOI: 10.7270/Q24X59JZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50092532
PNG
(CHEMBL3586200)
Show SMILES C[C@@]12CC[C@@H]3[C@](C)(CC[C@H](OC(=O)CCc4ccc(O)cc4)[C@]3(C)C(O)=O)[C@H]1CC[C@H]1C(C2)=CC[C@H]2[C@@](C)(CO)[C@H](O)CC[C@]12C
Show InChI InChI=1S/C39H56O7/c1-35-19-16-30-37(3,21-18-32(39(30,5)34(44)45)46-33(43)15-8-24-6-10-26(41)11-7-24)28(35)14-12-27-25(22-35)9-13-29-36(27,2)20-17-31(42)38(29,4)23-40/h6-7,9-11,27-32,40-42H,8,12-23H2,1-5H3,(H,44,45)/t27-,28-,29+,30+,31+,32-,35-,36+,37+,38+,39+/m0/s1
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n/an/a 1.69E+3n/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine as substrate assessed as substrate hydrolysis by spectrophotometric/Ellman method


Bioorg Med Chem 23: 3126-34 (2015)


Article DOI: 10.1016/j.bmc.2015.04.080
BindingDB Entry DOI: 10.7270/Q24X59JZ
More data for this
Ligand-Target Pair
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