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Compile Data Set for Download or QSAR

Found 3766 hits with Last Name = 'tan' and Initial = 'x'   
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
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50599918
PNG
(CHEMBL3736287)
Show SMILES CC(C)CC(NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)N(C)C(=O)CNC(=O)C(C)NC(=O)C(N)Cc1c(C)cc(O)cc1C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
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1n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01456
BindingDB Entry DOI: 10.7270/Q2N87FVH
More data for this
Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))
BDBM50134709
PNG
(CHEMBL3747057)
Show SMILES COc1c2C[C@@H](COc2cc2OC(C)(C)C=Cc12)c1ccc(O)cc1O |r,c:16|
Show InChI InChI=1S/C21H22O5/c1-21(2)7-6-15-19(26-21)10-18-16(20(15)24-3)8-12(11-25-18)14-5-4-13(22)9-17(14)23/h4-7,9-10,12,22-23H,8,11H2,1-3H3/t12-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



Gyeongsang National University

Curated by ChEMBL


Assay Description
Time dependent inhibition of monophenolase activity of mushroom tyrosinase using L-tyrosine as substrate measured every 30 secs by Morrison and Walsh...


Bioorg Med Chem 24: 153-9 (2016)


Article DOI: 10.1016/j.bmc.2015.11.040
BindingDB Entry DOI: 10.7270/Q2RN39PT
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM50504104
PNG
(CHEMBL4446835)
Show SMILES Cc1c(oc2ccc(C)cc12)-c1n(nc2c1c(N)n[nH]c2=O)-c1ccc(NC(=O)C=C)cc1 |(12.65,-38.72,;11.4,-37.83,;9.94,-38.31,;9.03,-37.07,;9.93,-35.82,;9.6,-34.32,;10.73,-33.29,;12.2,-33.76,;13.34,-32.72,;12.53,-35.26,;11.39,-36.29,;9.47,-39.77,;10.38,-41.01,;9.48,-42.26,;8.02,-41.79,;8.01,-40.26,;6.68,-39.48,;6.68,-37.94,;5.35,-40.26,;5.35,-41.8,;6.68,-42.56,;6.68,-44.1,;11.92,-41,;12.69,-42.33,;14.23,-42.32,;15,-40.98,;16.54,-40.97,;17.3,-39.63,;16.52,-38.3,;18.84,-39.62,;19.6,-38.28,;14.21,-39.65,;12.67,-39.66,)|
Show InChI InChI=1S/C24H20N6O3/c1-4-18(31)26-14-6-8-15(9-7-14)30-21(19-20(29-30)24(32)28-27-23(19)25)22-13(3)16-11-12(2)5-10-17(16)33-22/h4-11H,1H2,2-3H3,(H2,25,27)(H,26,31)(H,28,32)
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1.90n/an/an/an/an/an/an/an/a



Shanghai University

Curated by ChEMBL


Assay Description
Irreversible inhibition of human FGFR1 using poly (Glu, Tyr)4:1 as substrate measured after 60 mins


J Med Chem 62: 7473-7488 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00510
BindingDB Entry DOI: 10.7270/Q2KP85D8
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50599918
PNG
(CHEMBL3736287)
Show SMILES CC(C)CC(NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)N(C)C(=O)CNC(=O)C(C)NC(=O)C(N)Cc1c(C)cc(O)cc1C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
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2.20n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01456
BindingDB Entry DOI: 10.7270/Q2N87FVH
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50599918
PNG
(CHEMBL3736287)
Show SMILES CC(C)CC(NC(=O)C1CCCN1C(=O)C(Cc1ccccc1)N(C)C(=O)CNC(=O)C(C)NC(=O)C(N)Cc1c(C)cc(O)cc1C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
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5n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01456
BindingDB Entry DOI: 10.7270/Q2N87FVH
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM50504106
PNG
(CHEMBL4462946)
Show SMILES CN(C)C\C=C\C(=O)Nc1ccc(cc1)-n1nc2c(c1-c1oc3ccc(Cl)cc3c1C)c(N)n[nH]c2=O |(69.7,-43.56,;68.16,-43.57,;67.4,-44.91,;67.38,-42.24,;65.84,-42.25,;65.06,-40.92,;63.52,-40.93,;62.76,-42.27,;62.75,-39.6,;61.21,-39.62,;60.44,-40.95,;58.9,-40.96,;58.13,-39.63,;58.88,-38.3,;60.42,-38.28,;56.59,-39.64,;55.7,-40.89,;54.23,-40.42,;54.23,-38.89,;55.68,-38.41,;56.15,-36.95,;55.24,-35.7,;56.14,-34.45,;55.81,-32.96,;56.94,-31.93,;58.41,-32.39,;59.55,-31.36,;58.74,-33.9,;57.6,-34.93,;57.61,-36.46,;58.86,-37.36,;52.9,-38.11,;52.9,-36.57,;51.57,-38.89,;51.57,-40.43,;52.9,-41.19,;52.9,-42.73,)|
Show InChI InChI=1S/C26H24ClN7O3/c1-14-18-13-15(27)6-11-19(18)37-24(14)23-21-22(26(36)31-30-25(21)28)32-34(23)17-9-7-16(8-10-17)29-20(35)5-4-12-33(2)3/h4-11,13H,12H2,1-3H3,(H2,28,30)(H,29,35)(H,31,36)/b5-4+
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10n/an/an/an/an/an/an/an/a



Shanghai University

Curated by ChEMBL


Assay Description
Irreversible inhibition of human FGFR1 using poly (Glu, Tyr)4:1 as substrate measured after 60 mins


J Med Chem 62: 7473-7488 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00510
BindingDB Entry DOI: 10.7270/Q2KP85D8
More data for this
Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))
BDBM50134709
PNG
(CHEMBL3747057)
Show SMILES COc1c2C[C@@H](COc2cc2OC(C)(C)C=Cc12)c1ccc(O)cc1O |r,c:16|
Show InChI InChI=1S/C21H22O5/c1-21(2)7-6-15-19(26-21)10-18-16(20(15)24-3)8-12(11-25-18)14-5-4-13(22)9-17(14)23/h4-7,9-10,12,22-23H,8,11H2,1-3H3/t12-/m0/s1
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19n/an/an/an/an/an/an/an/a



Gyeongsang National University

Curated by ChEMBL


Assay Description
Competitive inhibition of monophenolase activity of mushroom tyrosinase using L-tyrosine as substrate preincubated for 5 to 60 mins by Lineweaver-Bur...


Bioorg Med Chem 24: 153-9 (2016)


Article DOI: 10.1016/j.bmc.2015.11.040
BindingDB Entry DOI: 10.7270/Q2RN39PT
More data for this
Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))
BDBM50134709
PNG
(CHEMBL3747057)
Show SMILES COc1c2C[C@@H](COc2cc2OC(C)(C)C=Cc12)c1ccc(O)cc1O |r,c:16|
Show InChI InChI=1S/C21H22O5/c1-21(2)7-6-15-19(26-21)10-18-16(20(15)24-3)8-12(11-25-18)14-5-4-13(22)9-17(14)23/h4-7,9-10,12,22-23H,8,11H2,1-3H3/t12-/m0/s1
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130n/an/an/an/an/an/an/an/a



Gyeongsang National University

Curated by ChEMBL


Assay Description
Competitive inhibition of diphenolase activity of mushroom tyrosinase using L-DOPA as substrate preincubated for 5 to 60 mins by Lineweaver-Burk and ...


Bioorg Med Chem 24: 153-9 (2016)


Article DOI: 10.1016/j.bmc.2015.11.040
BindingDB Entry DOI: 10.7270/Q2RN39PT
More data for this
Ligand-Target Pair
Sialidase


(Clostridium perfringens)
BDBM50442400
PNG
(AURICULASIN)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1c2-[#8]C([#6])([#6])[#6]=[#6]-c2c(-[#8])c2c1occ(-c1ccc(-[#8])c(-[#8])c1)c2=O |c:11|
Show InChI InChI=1S/C25H24O6/c1-13(2)5-7-16-23-15(9-10-25(3,4)31-23)21(28)20-22(29)17(12-30-24(16)20)14-6-8-18(26)19(27)11-14/h5-6,8-12,26-28H,7H2,1-4H3
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130n/an/an/an/an/an/an/an/a



Graduate School of Gyeongsang National University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Clostridium perfringens neuraminidase using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid sodium salt hydrate as...


Bioorg Med Chem 21: 6398-404 (2013)


Article DOI: 10.1016/j.bmc.2013.08.049
BindingDB Entry DOI: 10.7270/Q2Z89DVN
More data for this
Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))
BDBM50134710
PNG
(CHEMBL3745886)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-c1c(-[#8])ccc(-[#6]-2-[#6]-[#8]-c3cc(-[#8])cc(-[#8])c3-[#6]-2=O)c1-[#8]
Show InChI InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-8-18-20(27)10-9-17(24(18)29)19-13-31-22-12-16(26)11-21(28)23(22)25(19)30/h5,7,9-12,19,26-29H,4,6,8,13H2,1-3H3/b15-7+
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151n/an/an/an/an/an/an/an/a



Gyeongsang National University

Curated by ChEMBL


Assay Description
Time dependent inhibition of monophenolase activity of mushroom tyrosinase using L-tyrosine as substrate measured every 30 secs by Morrison and Walsh...


Bioorg Med Chem 24: 153-9 (2016)


Article DOI: 10.1016/j.bmc.2015.11.040
BindingDB Entry DOI: 10.7270/Q2RN39PT
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM10441
PNG
((+)-Huperzine A | (+/-)Huperzine A | (-)-Huperzine...)
Show SMILES C\C=C1/C2Cc3[nH]c(=O)ccc3C1(N)CC(C)=C2 |c:18,TLB:10:11:2:17.15.14,THB:1:2:4.5.11:17.15.14|
Show InChI InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+
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175 -38.6n/an/an/an/an/a7.025



Weizmann Institute of Science



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at ...


Biochemistry 41: 10810-8 (2002)


Article DOI: 10.1021/bi020151+
BindingDB Entry DOI: 10.7270/Q2HQ3X52
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50366237
PNG
(GAMBOGIC ACID)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6][C@@]1([#6])[#8]-c2c(-[#6]\[#6]=[#6](\[#6])-[#6])c3-[#8][C@@]45[#6@H]6-[#6]-[#6@@H](-[#6]=[#6]4-[#6](=O)-c3c(-[#8])c2-[#6]=[#6]1)-[#6](=O)[C@]5([#6]\[#6]=[#6](\[#6])-[#6](-[#8])=O)[#8]C6([#6])[#6] |r,c:22,33,TLB:22:21:18:42.43,THB:33:32:18:42.43,43:19:23.22:34.32|
Show InChI InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13-/t23-,27+,36-,37+,38-/m1/s1
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190n/an/an/an/an/an/an/an/a



Division of Applied Life Science (BK21 Plus), IALS, Gyeongsang National University, Jinju 52828, Republic of Korea.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate by Dixon plot analysis


Bioorg Med Chem 25: 2498-2506 (2017)


Article DOI: 10.1016/j.bmc.2017.03.010
BindingDB Entry DOI: 10.7270/Q2Q81GHS
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50256793
PNG
(CHEMBL4095800)
Show SMILES [H][C@@]12[#6][C@@]3([H])[#6@H](-[#8]-[#6])-[#6]4-[#6](=O)-c5c(-[#8])c6-[#6]=[#6][C@@]([#6])([#6]-[#6]\[#6]=[#6](\[#6])-[#6])[#8]-c6c(-[#6]\[#6]=[#6](\[#6])-[#6])c5-[#8][C@@]14[C@@]([#6]\[#6]=[#6](\[#6])-[#6](-[#8])=O)([#8]C2([#6])[#6])[#6]3=O |r,c:15,TLB:5:3:45.44:35,34:35:2.3.48:45.44,37:36:1.2:8.5,9:8:1.2:48.36,THB:6:5:1.2:48.36,8:35:2.3.48:45.44,49:48:45.44:35,49:48:1.2:8.5,45:1:48.36:8.5|
Show InChI InChI=1S/C39H48O9/c1-20(2)11-10-16-37(8)17-15-23-29(40)27-30(41)28-33(45-9)25-19-26-36(6,7)48-38(34(25)42,18-14-22(5)35(43)44)39(26,28)47-32(27)24(31(23)46-37)13-12-21(3)4/h11-12,14-15,17,25-26,28,33,40H,10,13,16,18-19H2,1-9H3,(H,43,44)/b22-14-/t25-,26-,28?,33-,37+,38-,39-/m0/s1
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300n/an/an/an/an/an/an/an/a



Division of Applied Life Science (BK21 Plus), IALS, Gyeongsang National University, Jinju 52828, Republic of Korea.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate by Dixon plot analysis


Bioorg Med Chem 25: 2498-2506 (2017)


Article DOI: 10.1016/j.bmc.2017.03.010
BindingDB Entry DOI: 10.7270/Q2Q81GHS
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM10632
PNG
((-)-Huperzine B | (1R,10R)-16-methyl-6,14-diazatet...)
Show SMILES CC1=CC2Cc3[nH]c(=O)ccc3[C@]3(C1)NCCC[C@H]23 |r,t:1,TLB:17:18:4.5.11:2.1.13,THB:10:11:18:2.1.13|
Show InChI InChI=1S/C16H20N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h4-5,7,11-12,17H,2-3,6,8-9H2,1H3,(H,18,19)/t11?,12-,16-/m1/s1
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334 -37.0n/an/an/an/an/a7.025



Weizmann Institute of Science



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at ...


Biochemistry 41: 10810-8 (2002)


Article DOI: 10.1021/bi020151+
BindingDB Entry DOI: 10.7270/Q2HQ3X52
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50256807
PNG
(CHEMBL4069859)
Show SMILES [H][C@@]12[#6][C@@]3([H])[#6@H](-[#8]-[#6])-[#6]4-[#6](=O)-c5c(-[#8])c(-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c5-[#8][C@@]14[C@@]([#6]\[#6]=[#6](\[#6])-[#6](-[#8])=O)([#8]C2([#6])[#6])[#6]3=O |r,TLB:34:35:2.3.48:45.44,9:8:1.2:48.36,5:3:45.44:35,37:36:1.2:8.5,THB:6:5:1.2:48.36,45:1:48.36:8.5,8:35:2.3.48:45.44,49:48:45.44:35,49:48:1.2:8.5|
Show InChI InChI=1S/C39H50O9/c1-20(2)11-10-12-22(5)14-16-24-30(40)25(15-13-21(3)4)33-28(31(24)41)32(42)29-34(46-9)26-19-27-37(7,8)48-38(35(26)43,39(27,29)47-33)18-17-23(6)36(44)45/h11,13-14,17,26-27,29,34,40-41H,10,12,15-16,18-19H2,1-9H3,(H,44,45)/b22-14+,23-17-/t26-,27-,29?,34-,38-,39-/m0/s1
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390n/an/an/an/an/an/an/an/a



Division of Applied Life Science (BK21 Plus), IALS, Gyeongsang National University, Jinju 52828, Republic of Korea.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 60 mins followed by ...


Bioorg Med Chem 25: 2498-2506 (2017)


Article DOI: 10.1016/j.bmc.2017.03.010
BindingDB Entry DOI: 10.7270/Q2Q81GHS
More data for this
Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))
BDBM50495308
PNG
(CHEMBL3103546)
Show SMILES [#6]-[#8]-c1ccc(-[#6]-[#6]-[#6](=O)-c2c(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c3-[#8]C([#6])([#6])[#6](-[#8])-[#6]-c3c2-[#8])cc1
Show InChI InChI=1S/C26H32O6/c1-15(2)6-12-18-23(29)22(20(27)13-9-16-7-10-17(31-5)11-8-16)24(30)19-14-21(28)26(3,4)32-25(18)19/h6-8,10-11,21,28-30H,9,12-14H2,1-5H3
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480n/an/an/an/an/an/an/an/a



Gyeongsang National University

Curated by ChEMBL


Assay Description
Competitive inhibition of mushroom tyrosinase using L-tyrosine as substrate preincubated for 10 mins with substrate followed by enzyme addition measu...


Bioorg Med Chem 22: 1115-20 (2014)


Article DOI: 10.1016/j.bmc.2013.12.047
BindingDB Entry DOI: 10.7270/Q2222XQ8
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50366237
PNG
(GAMBOGIC ACID)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6][C@@]1([#6])[#8]-c2c(-[#6]\[#6]=[#6](\[#6])-[#6])c3-[#8][C@@]45[#6@H]6-[#6]-[#6@@H](-[#6]=[#6]4-[#6](=O)-c3c(-[#8])c2-[#6]=[#6]1)-[#6](=O)[C@]5([#6]\[#6]=[#6](\[#6])-[#6](-[#8])=O)[#8]C6([#6])[#6] |r,c:22,33,TLB:22:21:18:42.43,THB:33:32:18:42.43,43:19:23.22:34.32|
Show InChI InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13-/t23-,27+,36-,37+,38-/m1/s1
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499n/an/an/an/an/an/an/an/a



Division of Applied Life Science (BK21 Plus), IALS, Gyeongsang National University, Jinju 52828, Republic of Korea.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 60 mins followed by ...


Bioorg Med Chem 25: 2498-2506 (2017)


Article DOI: 10.1016/j.bmc.2017.03.010
BindingDB Entry DOI: 10.7270/Q2Q81GHS
More data for this
Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))
BDBM50495305
PNG
(CHEMBL3103544)
Show SMILES COc1ccc(CCC(=O)c2c3OC(Cc3c3OC(C)(C)C=Cc3c2O)C(C)(C)O)cc1 |c:22|
Show InChI InChI=1S/C26H30O6/c1-25(2)13-12-17-22(28)21(19(27)11-8-15-6-9-16(30-5)10-7-15)24-18(23(17)32-25)14-20(31-24)26(3,4)29/h6-7,9-10,12-13,20,28-29H,8,11,14H2,1-5H3
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630n/an/an/an/an/an/an/an/a



Gyeongsang National University

Curated by ChEMBL


Assay Description
Competitive inhibition of mushroom tyrosinase using L-tyrosine as substrate preincubated for 10 mins with substrate followed by enzyme addition measu...


Bioorg Med Chem 22: 1115-20 (2014)


Article DOI: 10.1016/j.bmc.2013.12.047
BindingDB Entry DOI: 10.7270/Q2222XQ8
More data for this
Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))
BDBM50495309
PNG
(Flemichin D)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1c2-[#8]-[#6@@H](-[#6]-[#6](=O)-c2c(-[#8])c2-[#6]=[#6]C([#6])([#6])[#8]-c12)-c1ccc(-[#8])cc1-[#8] |r,c:17|
Show InChI InChI=1S/C25H26O6/c1-13(2)5-7-17-23-16(9-10-25(3,4)31-23)22(29)21-19(28)12-20(30-24(17)21)15-8-6-14(26)11-18(15)27/h5-6,8-11,20,26-27,29H,7,12H2,1-4H3/t20-/m0/s1
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860n/an/an/an/an/an/an/an/a



Gyeongsang National University

Curated by ChEMBL


Assay Description
Competitive inhibition of mushroom tyrosinase using L-tyrosine as substrate preincubated for 10 mins with substrate followed by enzyme addition measu...


Bioorg Med Chem 22: 1115-20 (2014)


Article DOI: 10.1016/j.bmc.2013.12.047
BindingDB Entry DOI: 10.7270/Q2222XQ8
More data for this
Ligand-Target Pair
Sialidase


(Clostridium perfringens)
BDBM50442401
PNG
(CHEMBL2442947)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1c(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c2occ(-c3ccc(-[#8])c(-[#8])c3)c(=O)c2c1-[#8]
Show InChI InChI=1S/C25H26O6/c1-13(2)5-8-16-22(28)17(9-6-14(3)4)25-21(23(16)29)24(30)18(12-31-25)15-7-10-19(26)20(27)11-15/h5-7,10-12,26-29H,8-9H2,1-4H3
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1.02E+3n/an/an/an/an/an/an/an/a



Graduate School of Gyeongsang National University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Clostridium perfringens neuraminidase using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid sodium salt hydrate as...


Bioorg Med Chem 21: 6398-404 (2013)


Article DOI: 10.1016/j.bmc.2013.08.049
BindingDB Entry DOI: 10.7270/Q2Z89DVN
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50256792
PNG
(Gambogenic Acid)
Show SMILES [H][C@@]12[#6][C@@]3([H])[#6]=[#6]4-[#6](=O)-c5c(-[#8])c(-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c5-[#8][C@@]14[C@@]([#6]\[#6]=[#6](\[#6])-[#6](-[#8])=O)([#8]C2([#6])[#6])[#6]3=O |r,t:5,TLB:47:46:6.5:1.2,32:33:42.43:46.3.2,42:34:6.5:1.2,5:3:33:42.43,THB:47:46:33:42.43,7:6:34.46:1.2,43:1:6.5:34.46|
Show InChI InChI=1S/C38H46O8/c1-20(2)10-9-11-22(5)13-15-25-30(39)26(14-12-21(3)4)33-29(31(25)40)32(41)27-18-24-19-28-36(7,8)46-37(34(24)42,38(27,28)45-33)17-16-23(6)35(43)44/h10,12-13,16,18,24,28,39-40H,9,11,14-15,17,19H2,1-8H3,(H,43,44)/b22-13+,23-16-/t24-,28+,37+,38-/m1/s1
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1.21E+3n/an/an/an/an/an/an/an/a



Division of Applied Life Science (BK21 Plus), IALS, Gyeongsang National University, Jinju 52828, Republic of Korea.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 60 mins followed by ...


Bioorg Med Chem 25: 2498-2506 (2017)


Article DOI: 10.1016/j.bmc.2017.03.010
BindingDB Entry DOI: 10.7270/Q2Q81GHS
More data for this
Ligand-Target Pair
Sialidase


(Clostridium perfringens)
BDBM50442399
PNG
(CHEMBL2442948)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1c2-[#8]C([#6])([#6])[#6](=[#6]-c2c(-[#8])c2c1occ(-c1ccc(-[#8])c(-[#8])c1)c2=O)C([#6])([#6])[#6]=[#6] |c:11|
Show InChI InChI=1S/C30H32O6/c1-8-29(4,5)23-14-19-25(33)24-26(34)20(17-10-12-21(31)22(32)13-17)15-35-28(24)18(11-9-16(2)3)27(19)36-30(23,6)7/h8-10,12-15,31-33H,1,11H2,2-7H3
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1.36E+3n/an/an/an/an/an/an/an/a



Graduate School of Gyeongsang National University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Clostridium perfringens neuraminidase using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid sodium salt hydrate as...


Bioorg Med Chem 21: 6398-404 (2013)


Article DOI: 10.1016/j.bmc.2013.08.049
BindingDB Entry DOI: 10.7270/Q2Z89DVN
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50256790
PNG
(CHEMBL4068566)
Show SMILES [H][C@@]12[#6][C@@]3([H])[#6]=[#6]4-[#6](=O)-c5c(-[#8])c6-[#6]=[#6]C([#6])([#6])[#8]-c6c(-[#6]\[#6]=[#6](/[#6])-[#6])c5-[#8][C@@]14[C@]([#8]C2([#6])[#6])(\[#6]=[#6](\[#6])-[#6](-[#8])=O)[#6]3=O |r,c:13,t:5,TLB:27:28:30.31:40.3.2,30:29:6.5:1.2,41:40:6.5:1.2,5:3:28:30.31,THB:31:1:6.5:29.40,7:6:29.40:1.2,41:40:28:30.31,34:29:6.5:1.2|
Show InChI InChI=1S/C32H34O8/c1-15(2)8-9-19-25-18(10-11-29(4,5)38-25)23(33)22-24(34)20-12-17-13-21-30(6,7)40-31(27(17)35,14-16(3)28(36)37)32(20,21)39-26(19)22/h8,10-12,14,17,21,33H,9,13H2,1-7H3,(H,36,37)/b16-14-/t17-,21+,31+,32-/m1/s1
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1.49E+3n/an/an/an/an/an/an/an/a



Division of Applied Life Science (BK21 Plus), IALS, Gyeongsang National University, Jinju 52828, Republic of Korea.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 60 mins followed by ...


Bioorg Med Chem 25: 2498-2506 (2017)


Article DOI: 10.1016/j.bmc.2017.03.010
BindingDB Entry DOI: 10.7270/Q2Q81GHS
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50256791
PNG
(CHEMBL4090412)
Show SMILES [H][C@@]12[#6][C@@]3([H])[#6@H](-[#8]-[#6])-[#6]4-[#6](=O)-c5c(-[#8])c6-[#6]=[#6]C([#6])([#6])[#8]-c6c(-[#6]\[#6]=[#6](\[#6])-[#6])c5-[#8][C@@]14[C@@]([#6]\[#6]=[#6](\[#6])-[#6](-[#8])=O)([#8]C2([#6])[#6])[#6]3=O |r,c:15,TLB:6:5:31.43:2.1,44:43:8.5:2.1,THB:40:1:31.43:8.5,9:8:31.43:2.1,32:31:8.5:2.1|
Show InChI InChI=1S/C34H40O9/c1-16(2)9-10-19-26-18(12-13-31(4,5)41-26)24(35)22-25(36)23-28(40-8)20-15-21-32(6,7)43-33(29(20)37,14-11-17(3)30(38)39)34(21,23)42-27(19)22/h9,11-13,20-21,23,28,35H,10,14-15H2,1-8H3,(H,38,39)/b17-11-/t20-,21-,23?,28-,33-,34-/m0/s1
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1.75E+3n/an/an/an/an/an/an/an/a



Division of Applied Life Science (BK21 Plus), IALS, Gyeongsang National University, Jinju 52828, Republic of Korea.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate by Dixon plot analysis


Bioorg Med Chem 25: 2498-2506 (2017)


Article DOI: 10.1016/j.bmc.2017.03.010
BindingDB Entry DOI: 10.7270/Q2Q81GHS
More data for this
Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))
BDBM50134710
PNG
(CHEMBL3745886)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-c1c(-[#8])ccc(-[#6]-2-[#6]-[#8]-c3cc(-[#8])cc(-[#8])c3-[#6]-2=O)c1-[#8]
Show InChI InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-8-18-20(27)10-9-17(24(18)29)19-13-31-22-12-16(26)11-21(28)23(22)25(19)30/h5,7,9-12,19,26-29H,4,6,8,13H2,1-3H3/b15-7+
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1.80E+3n/an/an/an/an/an/an/an/a



Gyeongsang National University

Curated by ChEMBL


Assay Description
Competitive inhibition of monophenolase activity of mushroom tyrosinase using L-tyrosine as substrate preincubated for 5 to 60 mins by Lineweaver-Bur...


Bioorg Med Chem 24: 153-9 (2016)


Article DOI: 10.1016/j.bmc.2015.11.040
BindingDB Entry DOI: 10.7270/Q2RN39PT
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50202271
PNG
(2-[5-(phenyl(4-biphenyl)methylidene)-4-oxo-2-thiox...)
Show SMILES CC(C)C[C@H](N1C(=S)S\C(=C(\c2ccccc2)c2ccc(cc2)-c2ccccc2)C1=O)C(O)=O
Show InChI InChI=1S/C28H25NO3S2/c1-18(2)17-23(27(31)32)29-26(30)25(34-28(29)33)24(21-11-7-4-8-12-21)22-15-13-20(14-16-22)19-9-5-3-6-10-19/h3-16,18,23H,17H2,1-2H3,(H,31,32)/b25-24-/t23-/m0/s1
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1.95E+3n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Displacement of Flu-Bak peptide from recombinant antiapoptopic Bcl2 protein by fluorescence polarization assay


Bioorg Med Chem 15: 2167-76 (2007)


Article DOI: 10.1016/j.bmc.2006.12.020
BindingDB Entry DOI: 10.7270/Q28W3F4C
More data for this
Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))
BDBM50495306
PNG
(khonklonginol H)
Show SMILES [#6]-[#8]-c1ccc(-[#6@@H]-2-[#6]-[#6](=O)-c3c(-[#8])c4-[#6]=[#6]C([#6])([#6])[#8]-c4c(-[#6]\[#6]=[#6](\[#6])-[#6])c3-[#8]-2)c(-[#8])c1 |r,c:14|
Show InChI InChI=1S/C26H28O6/c1-14(2)6-8-18-24-17(10-11-26(3,4)32-24)23(29)22-20(28)13-21(31-25(18)22)16-9-7-15(30-5)12-19(16)27/h6-7,9-12,21,27,29H,8,13H2,1-5H3/t21-/m0/s1
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2.07E+3n/an/an/an/an/an/an/an/a



Gyeongsang National University

Curated by ChEMBL


Assay Description
Competitive inhibition of mushroom tyrosinase using L-tyrosine as substrate preincubated for 10 mins with substrate followed by enzyme addition measu...


Bioorg Med Chem 22: 1115-20 (2014)


Article DOI: 10.1016/j.bmc.2013.12.047
BindingDB Entry DOI: 10.7270/Q2222XQ8
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50442401
PNG
(CHEMBL2442947)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1c(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c2occ(-c3ccc(-[#8])c(-[#8])c3)c(=O)c2c1-[#8]
Show InChI InChI=1S/C25H26O6/c1-13(2)5-8-16-22(28)17(9-6-14(3)4)25-21(23(16)29)24(30)18(12-31-25)15-7-10-19(26)20(27)11-15/h5-7,10-12,26-29H,8-9H2,1-4H3
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2.50E+3n/an/an/an/an/an/an/an/a



Qiqihar University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of human recombinant PTP1B using p-nitrophenyl phosphate as substrate by spectrophotometry based Lineweaver-Burk plot


Bioorg Med Chem Lett 26: 318-21 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.021
BindingDB Entry DOI: 10.7270/Q2C82C4W
More data for this
Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))
BDBM50495305
PNG
(CHEMBL3103544)
Show SMILES COc1ccc(CCC(=O)c2c3OC(Cc3c3OC(C)(C)C=Cc3c2O)C(C)(C)O)cc1 |c:22|
Show InChI InChI=1S/C26H30O6/c1-25(2)13-12-17-22(28)21(19(27)11-8-15-6-9-16(30-5)10-7-15)24-18(23(17)32-25)14-20(31-24)26(3,4)29/h6-7,9-10,12-13,20,28-29H,8,11,14H2,1-5H3
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2.74E+3n/an/an/an/an/an/an/an/a



Gyeongsang National University

Curated by ChEMBL


Assay Description
Competitive inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins with substrate followed by enzyme addition measured ...


Bioorg Med Chem 22: 1115-20 (2014)


Article DOI: 10.1016/j.bmc.2013.12.047
BindingDB Entry DOI: 10.7270/Q2222XQ8
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50202269
PNG
(2-[5-(4-bromobenzylidene)-4-oxo-2-thioxothiazolidi...)
Show SMILES OC(=O)[C@H](Cc1c[nH]c2ccccc12)N1C(=S)S\C(=C/c2ccc(Br)cc2)C1=O
Show InChI InChI=1S/C21H15BrN2O3S2/c22-14-7-5-12(6-8-14)9-18-19(25)24(21(28)29-18)17(20(26)27)10-13-11-23-16-4-2-1-3-15(13)16/h1-9,11,17,23H,10H2,(H,26,27)/b18-9-/t17-/m0/s1
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2.85E+3n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Displacement of Flu-Bak peptide from recombinant antiapoptopic Bcl2 protein by fluorescence polarization assay


Bioorg Med Chem 15: 2167-76 (2007)


Article DOI: 10.1016/j.bmc.2006.12.020
BindingDB Entry DOI: 10.7270/Q28W3F4C
More data for this
Ligand-Target Pair
Sialidase


(Clostridium perfringens)
BDBM50442397
PNG
(OSAJIN)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1c(-[#8])c2c(occ(-c3ccc(-[#8])cc3)c2=O)c2-[#6]=[#6]C([#6])([#6])[#8]-c12 |c:25|
Show InChI InChI=1S/C25H24O5/c1-14(2)5-10-17-21(27)20-22(28)19(15-6-8-16(26)9-7-15)13-29-24(20)18-11-12-25(3,4)30-23(17)18/h5-9,11-13,26-27H,10H2,1-4H3
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3.21E+3n/an/an/an/an/an/an/an/a



Graduate School of Gyeongsang National University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Clostridium perfringens neuraminidase using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid sodium salt hydrate as...


Bioorg Med Chem 21: 6398-404 (2013)


Article DOI: 10.1016/j.bmc.2013.08.049
BindingDB Entry DOI: 10.7270/Q2Z89DVN
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50136569
PNG
(CHEMBL3754629)
Show SMILES [#6]-[#8]-c1ccc(-[#6]-[#6]-[#6](=O)-[#6]-2=[#6](-[#8])-[#6](-[#6]\[#6]=[#6](\[#6])-[#6])=[#6]3-[#8]C([#6])([#6])[#6]=[#6]C3([#6]\[#6]=[#6](\[#6])-[#6])[#6]-2=O)cc1 |c:10,24,t:18|
Show InChI InChI=1S/C31H38O5/c1-20(2)8-14-24-27(33)26(25(32)15-11-22-9-12-23(35-7)13-10-22)28(34)31(17-16-21(3)4)19-18-30(5,6)36-29(24)31/h8-10,12-13,16,18-19,33H,11,14-15,17H2,1-7H3
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3.40E+3n/an/an/an/an/an/an/an/a



Qiqihar University

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant PTP1B using p-nitrophenyl phosphate as substrate by spectrophotometry based Lineweaver-Burk plot


Bioorg Med Chem Lett 26: 318-21 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.021
BindingDB Entry DOI: 10.7270/Q2C82C4W
More data for this
Ligand-Target Pair
Sialidase


(Clostridium perfringens)
BDBM50442402
PNG
(FLEMINGSIN)
Show SMILES [#6]-[#8]-c1cc(ccc1-[#8])-c1coc2c(-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])c2c1=O
Show InChI InChI=1S/C26H28O6/c1-14(2)6-9-17-23(28)18(10-7-15(3)4)26-22(24(17)29)25(30)19(13-32-26)16-8-11-20(27)21(12-16)31-5/h6-8,11-13,27-29H,9-10H2,1-5H3
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3.68E+3n/an/an/an/an/an/an/an/a



Graduate School of Gyeongsang National University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Clostridium perfringens neuraminidase using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid sodium salt hydrate as...


Bioorg Med Chem 21: 6398-404 (2013)


Article DOI: 10.1016/j.bmc.2013.08.049
BindingDB Entry DOI: 10.7270/Q2Z89DVN
More data for this
Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))
BDBM50495309
PNG
(Flemichin D)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1c2-[#8]-[#6@@H](-[#6]-[#6](=O)-c2c(-[#8])c2-[#6]=[#6]C([#6])([#6])[#8]-c12)-c1ccc(-[#8])cc1-[#8] |r,c:17|
Show InChI InChI=1S/C25H26O6/c1-13(2)5-7-17-23-16(9-10-25(3,4)31-23)22(29)21-19(28)12-20(30-24(17)21)15-8-6-14(26)11-18(15)27/h5-6,8-11,20,26-27,29H,7,12H2,1-4H3/t20-/m0/s1
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3.77E+3n/an/an/an/an/an/an/an/a



Gyeongsang National University

Curated by ChEMBL


Assay Description
Competitive inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins with substrate followed by enzyme addition measured ...


Bioorg Med Chem 22: 1115-20 (2014)


Article DOI: 10.1016/j.bmc.2013.12.047
BindingDB Entry DOI: 10.7270/Q2222XQ8
More data for this
Ligand-Target Pair
Sialidase


(Clostridium perfringens)
BDBM50442403
PNG
(CHEMBL494252)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1c(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c2occ(-c3ccc(-[#8])cc3)c(=O)c2c1-[#8]
Show InChI InChI=1S/C25H26O5/c1-14(2)5-11-18-22(27)19(12-6-15(3)4)25-21(23(18)28)24(29)20(13-30-25)16-7-9-17(26)10-8-16/h5-10,13,26-28H,11-12H2,1-4H3
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4.29E+3n/an/an/an/an/an/an/an/a



Graduate School of Gyeongsang National University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Clostridium perfringens neuraminidase using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid sodium salt hydrate as...


Bioorg Med Chem 21: 6398-404 (2013)


Article DOI: 10.1016/j.bmc.2013.08.049
BindingDB Entry DOI: 10.7270/Q2Z89DVN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM10441
PNG
((+)-Huperzine A | (+/-)Huperzine A | (-)-Huperzine...)
Show SMILES C\C=C1/C2Cc3[nH]c(=O)ccc3C1(N)CC(C)=C2 |c:18,TLB:10:11:2:17.15.14,THB:1:2:4.5.11:17.15.14|
Show InChI InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+
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4.30E+3 -30.6n/an/an/an/an/a7.025



Weizmann Institute of Science



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at ...


Biochemistry 41: 10810-8 (2002)


Article DOI: 10.1021/bi020151+
BindingDB Entry DOI: 10.7270/Q2HQ3X52
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50256794
PNG
(CHEMBL4059800)
Show SMILES [H][C@@]12[#6][C@@]3([H])[#6](-[#8]-[#6])=[#6]4-[#6](=O)-c5c(-[#8])c6-[#6]=[#6][C@@]([#6])([#6]-[#6]\[#6]=[#6](\[#6])-[#6])[#8]-c6c(-[#6]\[#6]=[#6](\[#6])-[#6])c5-[#8][C@@]14[C@@]([#6]\[#6]=[#6](/[#6])-[#6])([#8]C2([#6])[#6])[#6]3=O |r,c:15,t:7,TLB:5:3:43.42:35,34:35:2.3.46:43.42,37:36:1.2:8.5,9:8:1.2:46.36,THB:47:46:43.42:35,47:46:1.2:8.5,43:1:46.36:8.5,6:5:1.2:46.36,8:35:2.3.46:43.42|
Show InChI InChI=1S/C39H48O7/c1-21(2)12-11-17-37(9)18-16-24-30(40)28-31(41)29-34(43-10)26-20-27-36(7,8)46-38(35(26)42,19-15-23(5)6)39(27,29)45-33(28)25(32(24)44-37)14-13-22(3)4/h12-13,15-16,18,26-27,40H,11,14,17,19-20H2,1-10H3/t26-,27-,37+,38-,39-/m0/s1
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4.38E+3n/an/an/an/an/an/an/an/a



Division of Applied Life Science (BK21 Plus), IALS, Gyeongsang National University, Jinju 52828, Republic of Korea.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate by Dixon plot analysis


Bioorg Med Chem 25: 2498-2506 (2017)


Article DOI: 10.1016/j.bmc.2017.03.010
BindingDB Entry DOI: 10.7270/Q2Q81GHS
More data for this
Ligand-Target Pair
Kallikrein-5 [D153N]


(Homo sapiens (Human))
BDBM32709
PNG
((5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-(4-met...)
Show SMILES Cc1ccc(cc1)C(=O)n1nc(nc1N)-c1cccnc1
Show InChI InChI=1S/C15H13N5O/c1-10-4-6-11(7-5-10)14(21)20-15(16)18-13(19-20)12-3-2-8-17-9-12/h2-9H,1H3,(H2,16,18,19)
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4.40E+3n/an/an/an/an/an/an/an/a



Universit£ Pierre et Marie Curie-Sorbonne Universit£s (UPMC)

Curated by ChEMBL


Assay Description
Inhibition of human kallikrein 5 measured after 15 mins at pH 8 by double-reciprocal plot analysis


Bioorg Med Chem Lett 23: 4547-51 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.039
BindingDB Entry DOI: 10.7270/Q23B61JV
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50442400
PNG
(AURICULASIN)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1c2-[#8]C([#6])([#6])[#6]=[#6]-c2c(-[#8])c2c1occ(-c1ccc(-[#8])c(-[#8])c1)c2=O |c:11|
Show InChI InChI=1S/C25H24O6/c1-13(2)5-7-16-23-15(9-10-25(3,4)31-23)21(28)20-22(29)17(12-30-24(16)20)14-6-8-18(26)19(27)11-14/h5-6,8-12,26-28H,7H2,1-4H3
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4.40E+3n/an/an/an/an/an/an/an/a



Qiqihar University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of human recombinant PTP1B using p-nitrophenyl phosphate as substrate by spectrophotometry based Lineweaver-Burk plot


Bioorg Med Chem Lett 26: 318-21 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.021
BindingDB Entry DOI: 10.7270/Q2C82C4W
More data for this
Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))
BDBM50495310
PNG
(Lupinifolin)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1c2-[#8]-[#6@@H](-[#6]-[#6](=O)-c2c(-[#8])c2-[#6]=[#6]C([#6])([#6])[#8]-c12)-c1ccc(-[#8])cc1 |r,c:17|
Show InChI InChI=1S/C25H26O5/c1-14(2)5-10-18-23-17(11-12-25(3,4)30-23)22(28)21-19(27)13-20(29-24(18)21)15-6-8-16(26)9-7-15/h5-9,11-12,20,26,28H,10,13H2,1-4H3/t20-/m0/s1
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5.33E+3n/an/an/an/an/an/an/an/a



Gyeongsang National University

Curated by ChEMBL


Assay Description
Competitive inhibition of mushroom tyrosinase using L-tyrosine as substrate preincubated for 10 mins with substrate followed by enzyme addition measu...


Bioorg Med Chem 22: 1115-20 (2014)


Article DOI: 10.1016/j.bmc.2013.12.047
BindingDB Entry DOI: 10.7270/Q2222XQ8
More data for this
Ligand-Target Pair
Bcl-2-like protein 2


(Homo sapiens (Human))
BDBM50202271
PNG
(2-[5-(phenyl(4-biphenyl)methylidene)-4-oxo-2-thiox...)
Show SMILES CC(C)C[C@H](N1C(=S)S\C(=C(\c2ccccc2)c2ccc(cc2)-c2ccccc2)C1=O)C(O)=O
Show InChI InChI=1S/C28H25NO3S2/c1-18(2)17-23(27(31)32)29-26(30)25(34-28(29)33)24(21-11-7-4-8-12-21)22-15-13-20(14-16-22)19-9-5-3-6-10-19/h3-16,18,23H,17H2,1-2H3,(H,31,32)/b25-24-/t23-/m0/s1
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6.98E+3n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Displacement of Flu-Bak peptide from recombinant antiapoptopic Bcl-w protein by fluorescence polarization assay


Bioorg Med Chem 15: 2167-76 (2007)


Article DOI: 10.1016/j.bmc.2006.12.020
BindingDB Entry DOI: 10.7270/Q28W3F4C
More data for this
Ligand-Target Pair
Sialidase


(Clostridium perfringens)
BDBM50442398
PNG
(CHEMBL2442949)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1c2-[#8]C([#6])([#6])[#6](=[#6]-c2c(-[#8])c2c1occ(-c1ccc(-[#8])cc1)c2=O)C([#6])([#6])[#6]=[#6] |c:11|
Show InChI InChI=1S/C30H32O5/c1-8-29(4,5)23-15-21-25(32)24-26(33)22(18-10-12-19(31)13-11-18)16-34-28(24)20(14-9-17(2)3)27(21)35-30(23,6)7/h8-13,15-16,31-32H,1,14H2,2-7H3
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7.27E+3n/an/an/an/an/an/an/an/a



Graduate School of Gyeongsang National University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Clostridium perfringens neuraminidase using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid sodium salt hydrate as...


Bioorg Med Chem 21: 6398-404 (2013)


Article DOI: 10.1016/j.bmc.2013.08.049
BindingDB Entry DOI: 10.7270/Q2Z89DVN
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50202283
PNG
(2-[5-(4-bromobenzylidene)-4-oxo-2-thioxothiazolidi...)
Show SMILES CC(C)C[C@H](N1C(=S)S\C(=C/c2ccc(Br)cc2)C1=O)C(O)=O
Show InChI InChI=1S/C16H16BrNO3S2/c1-9(2)7-12(15(20)21)18-14(19)13(23-16(18)22)8-10-3-5-11(17)6-4-10/h3-6,8-9,12H,7H2,1-2H3,(H,20,21)/b13-8-/t12-/m0/s1
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7.43E+3n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Displacement of Flu-Bak peptide from recombinant antiapoptopic Bcl2 protein by fluorescence polarization assay


Bioorg Med Chem 15: 2167-76 (2007)


Article DOI: 10.1016/j.bmc.2006.12.020
BindingDB Entry DOI: 10.7270/Q28W3F4C
More data for this
Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))
BDBM50134712
PNG
(CHEMBL3746218)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-c1c(-[#8])ccc(c1-[#8])C1([#8])[#6]-[#8]-c2cc(-[#8])cc(-[#8])c2-[#6]1=O
Show InChI InChI=1S/C25H28O7/c1-14(2)5-4-6-15(3)7-8-17-19(27)10-9-18(23(17)29)25(31)13-32-21-12-16(26)11-20(28)22(21)24(25)30/h5,7,9-12,26-29,31H,4,6,8,13H2,1-3H3/b15-7+
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7.50E+3n/an/an/an/an/an/an/an/a



Gyeongsang National University

Curated by ChEMBL


Assay Description
Competitive inhibition of monophenolase activity of mushroom tyrosinase using L-tyrosine as substrate preincubated for 5 to 60 mins by Lineweaver-Bur...


Bioorg Med Chem 24: 153-9 (2016)


Article DOI: 10.1016/j.bmc.2015.11.040
BindingDB Entry DOI: 10.7270/Q2RN39PT
More data for this
Ligand-Target Pair
Sialidase


(Clostridium perfringens)
BDBM50442396
PNG
(CHEMBL2442950)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1cc(c(-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])c1-[#8])-c1coc2cc(-[#8])cc(-[#8])c2c1=O
Show InChI InChI=1S/C25H26O6/c1-13(2)5-7-15-9-18(17(8-6-14(3)4)25(30)23(15)28)19-12-31-21-11-16(26)10-20(27)22(21)24(19)29/h5-6,9-12,26-28,30H,7-8H2,1-4H3
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7.86E+3n/an/an/an/an/an/an/an/a



Graduate School of Gyeongsang National University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Clostridium perfringens neuraminidase using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid sodium salt hydrate as...


Bioorg Med Chem 21: 6398-404 (2013)


Article DOI: 10.1016/j.bmc.2013.08.049
BindingDB Entry DOI: 10.7270/Q2Z89DVN
More data for this
Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))
BDBM50495306
PNG
(khonklonginol H)
Show SMILES [#6]-[#8]-c1ccc(-[#6@@H]-2-[#6]-[#6](=O)-c3c(-[#8])c4-[#6]=[#6]C([#6])([#6])[#8]-c4c(-[#6]\[#6]=[#6](\[#6])-[#6])c3-[#8]-2)c(-[#8])c1 |r,c:14|
Show InChI InChI=1S/C26H28O6/c1-14(2)6-8-18-24-17(10-11-26(3,4)32-24)23(29)22-20(28)13-21(31-25(18)22)16-9-7-15(30-5)12-19(16)27/h6-7,9-12,21,27,29H,8,13H2,1-5H3/t21-/m0/s1
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8.15E+3n/an/an/an/an/an/an/an/a



Gyeongsang National University

Curated by ChEMBL


Assay Description
Competitive inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins with substrate followed by enzyme addition measured ...


Bioorg Med Chem 22: 1115-20 (2014)


Article DOI: 10.1016/j.bmc.2013.12.047
BindingDB Entry DOI: 10.7270/Q2222XQ8
More data for this
Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))
BDBM50495308
PNG
(CHEMBL3103546)
Show SMILES [#6]-[#8]-c1ccc(-[#6]-[#6]-[#6](=O)-c2c(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c3-[#8]C([#6])([#6])[#6](-[#8])-[#6]-c3c2-[#8])cc1
Show InChI InChI=1S/C26H32O6/c1-15(2)6-12-18-23(29)22(20(27)13-9-16-7-10-17(31-5)11-8-16)24(30)19-14-21(28)26(3,4)32-25(18)19/h6-8,10-11,21,28-30H,9,12-14H2,1-5H3
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8.16E+3n/an/an/an/an/an/an/an/a



Gyeongsang National University

Curated by ChEMBL


Assay Description
Competitive inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins with substrate followed by enzyme addition measured ...


Bioorg Med Chem 22: 1115-20 (2014)


Article DOI: 10.1016/j.bmc.2013.12.047
BindingDB Entry DOI: 10.7270/Q2222XQ8
More data for this
Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))
BDBM50495307
PNG
(CHEMBL3103545)
Show SMILES COc1ccc(CCC(=O)c2ccc3OC(C)(C)C(O)Cc3c2O)cc1
Show InChI InChI=1S/C21H24O5/c1-21(2)19(23)12-16-18(26-21)11-9-15(20(16)24)17(22)10-6-13-4-7-14(25-3)8-5-13/h4-5,7-9,11,19,23-24H,6,10,12H2,1-3H3
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9.36E+3n/an/an/an/an/an/an/an/a



Gyeongsang National University

Curated by ChEMBL


Assay Description
Competitive inhibition of mushroom tyrosinase using L-tyrosine as substrate preincubated for 10 mins with substrate followed by enzyme addition measu...


Bioorg Med Chem 22: 1115-20 (2014)


Article DOI: 10.1016/j.bmc.2013.12.047
BindingDB Entry DOI: 10.7270/Q2222XQ8
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))
BDBM50442403
PNG
(CHEMBL494252)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1c(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c2occ(-c3ccc(-[#8])cc3)c(=O)c2c1-[#8]
Show InChI InChI=1S/C25H26O5/c1-14(2)5-11-18-22(27)19(12-6-15(3)4)25-21(23(18)28)24(29)20(13-30-25)16-7-9-17(26)10-8-16/h5-10,13,26-28H,11-12H2,1-4H3
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9.60E+3n/an/an/an/an/an/an/an/a



Qiqihar University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of human recombinant PTP1B using p-nitrophenyl phosphate as substrate by spectrophotometry based Lineweaver-Burk plot


Bioorg Med Chem Lett 26: 318-21 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.021
BindingDB Entry DOI: 10.7270/Q2C82C4W
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM23223
PNG
(7-[8-formyl-1,6,7-trihydroxy-3-methyl-5-(propan-2-...)
Show SMILES CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O |(-4.44,-1.63,;-5.78,-.86,;-7.11,-1.63,;-5.78,.68,;-7.11,1.45,;-8.44,.68,;-7.11,2.99,;-8.44,3.76,;-5.78,3.76,;-5.78,5.3,;-4.44,6.07,;-4.44,2.99,;-3.11,3.76,;-3.11,5.3,;-1.77,2.99,;-1.77,1.45,;-.44,.68,;-3.11,.68,;-4.44,1.45,;-.44,3.76,;-.44,5.3,;-1.77,6.07,;.89,6.07,;2.23,5.3,;3.56,6.07,;3.56,7.61,;4.89,8.38,;2.23,8.38,;4.89,5.3,;6.23,6.07,;4.89,3.76,;6.23,2.99,;3.56,2.99,;3.56,1.45,;4.89,.68,;2.23,3.76,;.89,2.99,;.89,1.45,)|
Show InChI InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3
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1.01E+4n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Displacement of Flu-Bak peptide from recombinant antiapoptopic Bcl2 protein by fluorescence polarization assay


Bioorg Med Chem 15: 2167-76 (2007)


Article DOI: 10.1016/j.bmc.2006.12.020
BindingDB Entry DOI: 10.7270/Q28W3F4C
More data for this
Ligand-Target Pair
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