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Compile Data Set for Download or QSAR

Found 125 hits with Last Name = 'wang' and Initial = 'pg'   
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
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))		BDBM108220
PNG
(5-(hydroxymethyl)-2-[3-(4-methoxyphenyl)propyl]- 5...)
Show SMILES COc1ccc(CCCc2cn3C(CO)C(O)C(O)C(O)c3n2)cc1
Show InChI InChI=1S/C18H24N2O5/c1-25-13-7-5-11(6-8-13)3-2-4-12-9-20-14(10-21)15(22)16(23)17(24)18(20)19-12/h5-9,14-17,21-24H,2-4,10H2,1H3
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 1.17n/an/an/an/an/an/a5.2n/a



Nankai University



Assay Description
To determine inhibition constant (Ki), substrate (7.5µL, various concentrations in Mcllvaine buffer, pH 5.2) and enzyme (12.5µL, 0.1mg/mL) ...

Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))		BDBM108219
PNG
(5-(hydroxymethyl)-2-[3-(4-methylphenyl)propyl]- 5H...)
Show SMILES Cc1ccc(CCCc2cn3C(CO)C(O)C(O)C(O)c3n2)cc1
Show InChI InChI=1S/C18H24N2O4/c1-11-5-7-12(8-6-11)3-2-4-13-9-20-14(10-21)15(22)16(23)17(24)18(20)19-13/h5-9,14-17,21-24H,2-4,10H2,1H3
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 1.46n/an/an/an/an/an/a5.2n/a



Nankai University



Assay Description
To determine inhibition constant (Ki), substrate (7.5µL, various concentrations in Mcllvaine buffer, pH 5.2) and enzyme (12.5µL, 0.1mg/mL) ...

Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))		BDBM108222
PNG
(2-[3-(4-cyclohexylphenyl)propyl]-5-(hydroxymethyl)...)
Show SMILES OCC1C(O)C(O)C(O)c2nc(CCCc3ccc(cc3)C3CCCCC3)cn12
Show InChI InChI=1S/C23H32N2O4/c26-14-19-20(27)21(28)22(29)23-24-18(13-25(19)23)8-4-5-15-9-11-17(12-10-15)16-6-2-1-3-7-16/h9-13,16,19-22,26-29H,1-8,14H2
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 1.93n/an/an/an/an/an/a5.2n/a



Nankai University



Assay Description
To determine inhibition constant (Ki), substrate (7.5µL, various concentrations in Mcllvaine buffer, pH 5.2) and enzyme (12.5µL, 0.1mg/mL) ...

Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))		BDBM108216
PNG
(5-(hydroxymethyl)-2-(2-phenylethyl)-5H,6H,7H,8H- i...)
Show SMILES OCC1C(O)C(O)C(O)c2nc(CCc3ccccc3)cn12
Show InChI InChI=1S/C16H20N2O4/c19-9-12-13(20)14(21)15(22)16-17-11(8-18(12)16)7-6-10-4-2-1-3-5-10/h1-5,8,12-15,19-22H,6-7,9H2
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 3.19n/an/an/an/an/an/a5.2n/a



Nankai University



Assay Description
To determine inhibition constant (Ki), substrate (7.5µL, various concentrations in Mcllvaine buffer, pH 5.2) and enzyme (12.5µL, 0.1mg/mL) ...

Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))		BDBM108223
PNG
(2-[3-(4-fluorophenyl)propyl]-5-(hydroxymethyl)- 5H...)
Show SMILES OCC1C(O)C(O)C(O)c2nc(CCCc3ccc(F)cc3)cn12
Show InChI InChI=1S/C17H21FN2O4/c18-11-6-4-10(5-7-11)2-1-3-12-8-20-13(9-21)14(22)15(23)16(24)17(20)19-12/h4-8,13-16,21-24H,1-3,9H2
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 3.48n/an/an/an/an/an/a5.2n/a



Nankai University



Assay Description
To determine inhibition constant (Ki), substrate (7.5µL, various concentrations in Mcllvaine buffer, pH 5.2) and enzyme (12.5µL, 0.1mg/mL) ...

Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))		BDBM108221
PNG
(5-(hydroxymethyl)-2-[3-(4-phenylphenyl)propyl]- 5H...)
Show SMILES OCC1C(O)C(O)C(O)c2nc(CCCc3ccc(cc3)-c3ccccc3)cn12
Show InChI InChI=1S/C23H26N2O4/c26-14-19-20(27)21(28)22(29)23-24-18(13-25(19)23)8-4-5-15-9-11-17(12-10-15)16-6-2-1-3-7-16/h1-3,6-7,9-13,19-22,26-29H,4-5,8,14H2
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 3.62n/an/an/an/an/an/a5.2n/a



Nankai University



Assay Description
To determine inhibition constant (Ki), substrate (7.5µL, various concentrations in Mcllvaine buffer, pH 5.2) and enzyme (12.5µL, 0.1mg/mL) ...

Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))		BDBM108224
PNG
(N-phenyl-4-[6,7,8-trihydroxy-5-(hydroxymethyl)- 5H...)
Show SMILES OCC1C(O)C(O)C(O)c2nc(CCCC(=O)Nc3ccccc3)cn12
Show InChI InChI=1S/C18H23N3O5/c22-10-13-15(24)16(25)17(26)18-20-12(9-21(13)18)7-4-8-14(23)19-11-5-2-1-3-6-11/h1-3,5-6,9,13,15-17,22,24-26H,4,7-8,10H2,(H,19,23)
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 4.18n/an/an/an/an/an/a5.2n/a



Nankai University



Assay Description
To determine inhibition constant (Ki), substrate (7.5µL, various concentrations in Mcllvaine buffer, pH 5.2) and enzyme (12.5µL, 0.1mg/mL) ...

Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))		BDBM108217
PNG
(2-(3,3-dimethylbutyl)-5-(hydroxymethyl)- 5H,6H,7H,...)
Show SMILES CC(C)(C)CCc1cn2C(CO)C(O)C(O)C(O)c2n1
Show InChI InChI=1S/C14H24N2O4/c1-14(2,3)5-4-8-6-16-9(7-17)10(18)11(19)12(20)13(16)15-8/h6,9-12,17-20H,4-5,7H2,1-3H3
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 5.34n/an/an/an/an/an/a5.2n/a



Nankai University



Assay Description
To determine inhibition constant (Ki), substrate (7.5µL, various concentrations in Mcllvaine buffer, pH 5.2) and enzyme (12.5µL, 0.1mg/mL) ...

Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))		BDBM108218
PNG
(5-(hydroxymethyl)-2-octyl-5H,6H,7H,8H-imidazo[1,2-...)
Show SMILES CCCCCCCCc1cn2C(CO)C(O)C(O)C(O)c2n1
Show InChI InChI=1S/C16H28N2O4/c1-2-3-4-5-6-7-8-11-9-18-12(10-19)13(20)14(21)15(22)16(18)17-11/h9,12-15,19-22H,2-8,10H2,1H3
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 5.38n/an/an/an/an/an/a5.2n/a



Nankai University



Assay Description
To determine inhibition constant (Ki), substrate (7.5µL, various concentrations in Mcllvaine buffer, pH 5.2) and enzyme (12.5µL, 0.1mg/mL) ...

Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))		BDBM108225
PNG
(2,2-dimethyl-N-phenyl-5-[6,7,8-trihydroxy-5- (hydr...)
Show SMILES CC(C)(CCCc1cn2C(CO)C(O)C(O)C(O)c2n1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C21H29N3O5/c1-21(2,20(29)23-13-7-4-3-5-8-13)10-6-9-14-11-24-15(12-25)16(26)17(27)18(28)19(24)22-14/h3-5,7-8,11,15-18,25-28H,6,9-10,12H2,1-2H3,(H,23,29)
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 18.9n/an/an/an/an/an/a5.2n/a



Nankai University



Assay Description
To determine inhibition constant (Ki), substrate (7.5µL, various concentrations in Mcllvaine buffer, pH 5.2) and enzyme (12.5µL, 0.1mg/mL) ...

Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))		BDBM108215
PNG
(5-(hydroxymethyl)-5H,6H,7H,8H-imidazo[1,2- a]pyrid...)
Show SMILES OCC1C(O)C(O)C(O)c2nccn12
Show InChI InChI=1S/C8H12N2O4/c11-3-4-5(12)6(13)7(14)8-9-1-2-10(4)8/h1-2,4-7,11-14H,3H2
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 33.1n/an/an/an/an/an/a5.2n/a



Nankai University



Assay Description
To determine inhibition constant (Ki), substrate (7.5µL, various concentrations in Mcllvaine buffer, pH 5.2) and enzyme (12.5µL, 0.1mg/mL) ...

Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
Protein O-GlcNAcase


(Homo sapiens (Human))		BDBM50394493
PNG
(CHEMBL2160124)
Show SMILES CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1=NOC(=O)Nc1ccccc1 |r,w:14.15|
Show InChI InChI=1S/C15H19N3O7/c1-8(20)16-11-13(22)12(21)10(7-19)24-14(11)18-25-15(23)17-9-5-3-2-4-6-9/h2-6,10-13,19,21-22H,7H2,1H3,(H,16,20)(H,17,23)/t10-,11-,12-,13-/m1/s1
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 46n/an/an/an/an/an/an/an/a



Nankai University

Curated by ChEMBL


Assay Description
Inhibition of human OGA using 4-MU-GlcNAc as substrate after 30 mins by Dixon plot analysis

Bioorg Med Chem Lett 22: 6854-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.042
BindingDB Entry DOI: 10.7270/Q2KP838N
More data for this
Ligand-Target Pair
Pyruvate kinase PKM


(Homo sapiens (Human))		BDBM50455474
PNG
(CHEMBL4218770)
Show SMILES [H][C@@]12CS[C@H](CCCCC(=O)NCCOCCOCCOCCn3cc(CCCC(=O)O[C@]4(C)CCC5=C(C)CC[C@@]6([H])C(=C)C(=O)O[C@]6([H])[C@@]45[H])nn3)[C@]1([H])NC(=O)N2 |r,c:36|
Show InChI InChI=1S/C39H58N6O9S/c1-25-11-12-29-26(2)37(48)53-36(29)34-28(25)13-14-39(34,3)54-33(47)10-6-7-27-23-45(44-43-27)16-18-51-20-22-52-21-19-50-17-15-40-32(46)9-5-4-8-31-35-30(24-55-31)41-38(49)42-35/h23,29-31,34-36H,2,4-22,24H2,1,3H3,(H,40,46)(H2,41,42,49)/t29-,30+,31+,34-,35+,36-,39+/m0/s1
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 50n/an/an/an/an/an/an/an/a



Nankai University

Curated by ChEMBL


Assay Description
Irreversible binding affinity to recombinant human PKM2 expressed in Escherichia coli BL21

J Med Chem 61: 4155-4164 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00241
BindingDB Entry DOI: 10.7270/Q2C82CWR
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))		BDBM50156357
PNG
(2-Hydroxymethyl-1-nonyl-piperidine-3,4,5-triol | C...)
Show SMILES CCCCCCCCCN1CC(O)C(O)C(O)C1CO
Show InChI InChI=1S/C15H31NO4/c1-2-3-4-5-6-7-8-9-16-10-13(18)15(20)14(19)12(16)11-17/h12-15,17-20H,2-11H2,1H3
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 488n/an/an/an/an/an/a5.2n/a



Nankai University



Assay Description
To determine inhibition constant (Ki), substrate (7.5µL, various concentrations in Mcllvaine buffer, pH 5.2) and enzyme (12.5µL, 0.1mg/mL) ...

Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protein O-GlcNAcase


(Homo sapiens (Human))		BDBM50394492
PNG
(CHEMBL1765471)
Show SMILES OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc(CCc3ccc(cc3)-c3ccccc3)cn12 |r|
Show InChI InChI=1S/C22H24N2O4/c25-13-18-19(26)20(27)21(28)22-23-17(12-24(18)22)11-8-14-6-9-16(10-7-14)15-4-2-1-3-5-15/h1-7,9-10,12,18-21,25-28H,8,11,13H2/t18-,19-,20+,21-/m1/s1
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 5.90E+3n/an/an/an/an/an/an/an/a



Nankai University

Curated by ChEMBL


Assay Description
Competitive inhibition of human OGA using 4-MU-GlcNAc as substrate after 10 mins by Lineweaver Burk plot analysis

Bioorg Med Chem Lett 22: 6854-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.042
BindingDB Entry DOI: 10.7270/Q2KP838N
More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit alpha


(Homo sapiens (Human))		BDBM50394492
PNG
(CHEMBL1765471)
Show SMILES OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc(CCc3ccc(cc3)-c3ccccc3)cn12 |r|
Show InChI InChI=1S/C22H24N2O4/c25-13-18-19(26)20(27)21(28)22-23-17(12-24(18)22)11-8-14-6-9-16(10-7-14)15-4-2-1-3-5-15/h1-7,9-10,12,18-21,25-28H,8,11,13H2/t18-,19-,20+,21-/m1/s1
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 1.63E+5n/an/an/an/an/an/an/an/a



Nankai University

Curated by ChEMBL


Assay Description
Inhibition of human Hex A using 4-MU-GlcNAc as substrate after 10 mins by Lineweaver Burk plot analysis

Bioorg Med Chem Lett 22: 6854-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.042
BindingDB Entry DOI: 10.7270/Q2KP838N
More data for this
Ligand-Target Pair
Beta-galactosidase


(Bos taurus (Bovine))		BDBM108221
PNG
(5-(hydroxymethyl)-2-[3-(4-phenylphenyl)propyl]- 5H...)
Show SMILES OCC1C(O)C(O)C(O)c2nc(CCCc3ccc(cc3)-c3ccccc3)cn12
Show InChI InChI=1S/C23H26N2O4/c26-14-19-20(27)21(28)22(29)23-24-18(13-25(19)23)8-4-5-15-9-11-17(12-10-15)16-6-2-1-3-7-16/h1-3,6-7,9-13,19-22,26-29H,4-5,8,14H2
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n/an/a 0.00400n/an/an/an/a10.637



Nankai University



Assay Description
In a 96-well plates, 10µL of commercial enzyme solutions without (control) or with 20µL of inhibitor were incubated at 37°C for 5 min....

Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50234138
PNG
(CHEMBL4084635)
Show SMILES [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[H][C@@]1(O[C@H]2[C@H](O)[C@@H](NS([O-])(=O)=O)[C@@H](OC)O[C@@H]2COS([O-])(=O)=O)O[C@@H](C([O-])=O)[C@@]([H])(O[C@@H]2O[C@H](COS([O-])(=O)=O)[C@@]([H])(O[C@@H]3O[C@H](C([O-])=O)[C@@]([H])(O[C@H]4O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]4NS([O-])(=O)=O)[C@H](O)[C@H]3O)[C@H](OS([O-])(=O)=O)[C@H]2NS([O-])(=O)=O)[C@H](O)[C@H]1OS([O-])(=O)=O |r|
Show InChI InChI=1S/C31H53N3O49S8.10Na/c1-69-27-9(33-85(48,49)50)13(37)17(6(74-27)3-71-88(57,58)59)76-31-22(83-91(66,67)68)16(40)21(24(81-31)26(43)44)79-29-10(34-86(51,52)53)19(82-90(63,64)65)18(7(75-29)4-72-89(60,61)62)77-30-15(39)14(38)20(23(80-30)25(41)42)78-28-8(32-84(45,46)47)12(36)11(35)5(73-28)2-70-87(54,55)56;;;;;;;;;;/h5-24,27-40H,2-4H2,1H3,(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68);;;;;;;;;;/q;10*+1/p-10/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20+,21+,22-,23+,24-,27+,28-,29+,30-,31-;;;;;;;;;;/m1........../s1
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n/an/a 0.978n/an/an/an/an/an/a



Nankai University

Curated by ChEMBL


Assay Description
Inhibition of factor 10a (unknown origin) using S-2765 as substrate preincubated with AT-3 followed by factor 10a addition for 60 secs and subsequent...

Eur J Med Chem 126: 1039-1055 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.004
BindingDB Entry DOI: 10.7270/Q2Z321W5
More data for this
Ligand-Target Pair
Beta-galactosidase


(Bos taurus (Bovine))		BDBM108222
PNG
(2-[3-(4-cyclohexylphenyl)propyl]-5-(hydroxymethyl)...)
Show SMILES OCC1C(O)C(O)C(O)c2nc(CCCc3ccc(cc3)C3CCCCC3)cn12
Show InChI InChI=1S/C23H32N2O4/c26-14-19-20(27)21(28)22(29)23-24-18(13-25(19)23)8-4-5-15-9-11-17(12-10-15)16-6-2-1-3-7-16/h9-13,16,19-22,26-29H,1-8,14H2
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n/an/a 1n/an/an/an/a10.637



Nankai University



Assay Description
In a 96-well plates, 10µL of commercial enzyme solutions without (control) or with 20µL of inhibitor were incubated at 37°C for 5 min....

Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50234135
PNG
(CHEMBL4072190)
Show SMILES [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[H][C@@]1(O[C@H]2[C@H](O)[C@@H](NS([O-])(=O)=O)[C@@H](OC)O[C@@H]2COS([O-])(=O)=O)O[C@@H](C([O-])=O)[C@@]([H])(O[C@@H]2O[C@H](COS([O-])(=O)=O)[C@@]([H])(O[C@@H]3O[C@H](C([O-])=O)[C@@]([H])(O[C@H]4O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]4NC=O)[C@H](O)[C@H]3O)[C@H](OS([O-])(=O)=O)[C@H]2NS([O-])(=O)=O)[C@H](O)[C@H]1OS([O-])(=O)=O |r|
Show InChI InChI=1S/C32H53N3O47S7.9Na/c1-68-28-10(34-83(47,48)49)14(39)18(7(73-28)3-70-86(56,57)58)75-32-23(82-89(65,66)67)17(42)22(25(80-32)27(45)46)78-30-11(35-84(50,51)52)20(81-88(62,63)64)19(8(74-30)4-71-87(59,60)61)76-31-16(41)15(40)21(24(79-31)26(43)44)77-29-9(33-5-36)13(38)12(37)6(72-29)2-69-85(53,54)55;;;;;;;;;/h5-25,28-32,34-35,37-42H,2-4H2,1H3,(H,33,36)(H,43,44)(H,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67);;;;;;;;;/q;9*+1/p-9/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17+,18-,19-,20-,21+,22+,23-,24+,25-,28+,29-,30+,31-,32-;;;;;;;;;/m1........./s1
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n/an/a 1.14n/an/an/an/an/an/a



Nankai University

Curated by ChEMBL


Assay Description
Inhibition of factor 10a (unknown origin) using S-2765 as substrate preincubated with AT-3 followed by factor 10a addition for 60 secs and subsequent...

Eur J Med Chem 126: 1039-1055 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.004
BindingDB Entry DOI: 10.7270/Q2Z321W5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50234131
PNG
(CHEMBL4081127)
Show SMILES [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[H][C@@]1(O[C@H]2[C@H](O)[C@H]([C@@H](OC)O[C@@H]2COS([O-])(=O)=O)N(C)S([O-])(=O)=O)O[C@@H](C([O-])=O)[C@@]([H])(O[C@@H]2O[C@H](COS([O-])(=O)=O)[C@@]([H])(O[C@@H]3O[C@H](C([O-])=O)[C@@]([H])(O[C@H]4O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]4NS([O-])(=O)=O)[C@H](O)[C@H]3O)[C@H](OS([O-])(=O)=O)[C@H]2NS([O-])(=O)=O)[C@H](O)[C@H]1OS([O-])(=O)=O |r|
Show InChI InChI=1S/C32H55N3O49S8.10Na/c1-35(87(52,53)54)11-14(38)18(7(76-30(11)70-2)4-72-89(58,59)60)77-32-23(84-92(67,68)69)17(41)22(25(82-32)27(44)45)80-29-10(34-86(49,50)51)20(83-91(64,65)66)19(8(75-29)5-73-90(61,62)63)78-31-16(40)15(39)21(24(81-31)26(42)43)79-28-9(33-85(46,47)48)13(37)12(36)6(74-28)3-71-88(55,56)57;;;;;;;;;;/h6-25,28-34,36-41H,3-5H2,1-2H3,(H,42,43)(H,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69);;;;;;;;;;/q;10*+1/p-10/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17+,18-,19-,20-,21+,22+,23-,24+,25-,28-,29+,30+,31-,32-;;;;;;;;;;/m1........../s1
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n/an/a 1.65n/an/an/an/an/an/a



Nankai University

Curated by ChEMBL


Assay Description
Inhibition of factor 10a (unknown origin) using S-2765 as substrate preincubated with AT-3 followed by factor 10a addition for 60 secs and subsequent...

Eur J Med Chem 126: 1039-1055 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.004
BindingDB Entry DOI: 10.7270/Q2Z321W5
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))		BDBM108216
PNG
(5-(hydroxymethyl)-2-(2-phenylethyl)-5H,6H,7H,8H- i...)
Show SMILES OCC1C(O)C(O)C(O)c2nc(CCc3ccccc3)cn12
Show InChI InChI=1S/C16H20N2O4/c19-9-12-13(20)14(21)15(22)16-17-11(8-18(12)16)7-6-10-4-2-1-3-5-10/h1-5,8,12-15,19-22H,6-7,9H2
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n/an/a 2.04n/an/an/an/a7.0n/a



Nankai University



Assay Description
The assays were performed at 37°C with 4-MU-β-ᴅ-Glu as the substrate in Mcllvaine buffer (sodium citrate (100mM) and sodium phosphate...

Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))		BDBM108220
PNG
(5-(hydroxymethyl)-2-[3-(4-methoxyphenyl)propyl]- 5...)
Show SMILES COc1ccc(CCCc2cn3C(CO)C(O)C(O)C(O)c3n2)cc1
Show InChI InChI=1S/C18H24N2O5/c1-25-13-7-5-11(6-8-13)3-2-4-12-9-20-14(10-21)15(22)16(23)17(24)18(20)19-12/h5-9,14-17,21-24H,2-4,10H2,1H3
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n/an/a 2.97n/an/an/an/a5.2n/a



Nankai University



Assay Description
The assays were performed at 37°C with 4-MU-β-ᴅ-Glu as the substrate in Mcllvaine buffer (sodium citrate (100mM) and sodium phosphate...

Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50234136
PNG
(CHEMBL4082681)
Show SMILES [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CC.[H][C@@]1(O[C@H]2[C@H](O)[C@@H](NS([O-])(=O)=O)[C@H](OC)O[C@@H]2COS([O-])(=O)=O)O[C@@H](C([O-])=O)[C@@]([H])(O[C@@H]2O[C@H](COS([O-])(=O)=O)[C@@]([H])(O[C@@H]3O[C@H](C([O-])=O)[C@@]([H])(O[C@H]4O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]4NS([O-])(=O)=O)[C@H](O)[C@H]3O)[C@H](OS([O-])(=O)=O)[C@H]2NS([O-])(=O)=O)[C@H](O)[C@H]1OS([O-])(=O)=O |r|
Show InChI InChI=1S/C31H53N3O49S8.C2H6.10Na/c1-69-27-9(33-85(48,49)50)13(37)17(6(74-27)3-71-88(57,58)59)76-31-22(83-91(66,67)68)16(40)21(24(81-31)26(43)44)79-29-10(34-86(51,52)53)19(82-90(63,64)65)18(7(75-29)4-72-89(60,61)62)77-30-15(39)14(38)20(23(80-30)25(41)42)78-28-8(32-84(45,46)47)12(36)11(35)5(73-28)2-70-87(54,55)56;1-2;;;;;;;;;;/h5-24,27-40H,2-4H2,1H3,(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68);1-2H3;;;;;;;;;;/q;;10*+1/p-10/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20+,21+,22-,23+,24-,27-,28-,29+,30-,31-;;;;;;;;;;;/m1.........../s1
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n/an/a 3n/an/an/an/an/an/a



Nankai University

Curated by ChEMBL


Assay Description
Inhibition of factor 10a (unknown origin) using S-2765 as substrate preincubated with AT-3 followed by factor 10a addition for 60 secs and subsequent...

Eur J Med Chem 126: 1039-1055 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.004
BindingDB Entry DOI: 10.7270/Q2Z321W5
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))		BDBM108220
PNG
(5-(hydroxymethyl)-2-[3-(4-methoxyphenyl)propyl]- 5...)
Show SMILES COc1ccc(CCCc2cn3C(CO)C(O)C(O)C(O)c3n2)cc1
Show InChI InChI=1S/C18H24N2O5/c1-25-13-7-5-11(6-8-13)3-2-4-12-9-20-14(10-21)15(22)16(23)17(24)18(20)19-12/h5-9,14-17,21-24H,2-4,10H2,1H3
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n/an/a 3.62n/an/an/an/a7.0n/a



Nankai University



Assay Description
The assays were performed at 37°C with 4-MU-β-ᴅ-Glu as the substrate in Mcllvaine buffer (sodium citrate (100mM) and sodium phosphate...

Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))		BDBM108216
PNG
(5-(hydroxymethyl)-2-(2-phenylethyl)-5H,6H,7H,8H- i...)
Show SMILES OCC1C(O)C(O)C(O)c2nc(CCc3ccccc3)cn12
Show InChI InChI=1S/C16H20N2O4/c19-9-12-13(20)14(21)15(22)16-17-11(8-18(12)16)7-6-10-4-2-1-3-5-10/h1-5,8,12-15,19-22H,6-7,9H2
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n/an/a 3.71n/an/an/an/a5.2n/a



Nankai University



Assay Description
The assays were performed at 37°C with 4-MU-β-ᴅ-Glu as the substrate in Mcllvaine buffer (sodium citrate (100mM) and sodium phosphate...

Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
Prunasin hydrolase


(Prunus dulcis (Almond))		BDBM108222
PNG
(2-[3-(4-cyclohexylphenyl)propyl]-5-(hydroxymethyl)...)
Show SMILES OCC1C(O)C(O)C(O)c2nc(CCCc3ccc(cc3)C3CCCCC3)cn12
Show InChI InChI=1S/C23H32N2O4/c26-14-19-20(27)21(28)22(29)23-24-18(13-25(19)23)8-4-5-15-9-11-17(12-10-15)16-6-2-1-3-7-16/h9-13,16,19-22,26-29H,1-8,14H2
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n/an/a 4n/an/an/an/a10.637



Nankai University



Assay Description
In a 96-well plates, 10µL of commercial enzyme solutions without (control) or with 20µL of inhibitor were incubated at 37°C for 5 min....

Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))		BDBM50485177
PNG
(CHEMBL2036478)
Show SMILES CCC(C)C(c1nc2ccccc2o1)n1cc(\C=C\C(=O)NO)nn1
Show InChI InChI=1S/C17H19N5O3/c1-3-11(2)16(17-18-13-6-4-5-7-14(13)25-17)22-10-12(19-21-22)8-9-15(23)20-24/h4-11,16,24H,3H2,1-2H3,(H,20,23)/b9-8+
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n/an/a 4n/an/an/an/an/an/a



Nankai University

Curated by ChEMBL


Assay Description
Inhibition of HDAC in human HeLa cell nuclear extracts using Ac-Arg-Gly-Lys(Ac)-AMC substrate by fluorimetry

J Med Chem 55: 3066-75 (2012)


Article DOI: 10.1021/jm201496g
BindingDB Entry DOI: 10.7270/Q2V40Z27
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))		BDBM108217
PNG
(2-(3,3-dimethylbutyl)-5-(hydroxymethyl)- 5H,6H,7H,...)
Show SMILES CC(C)(C)CCc1cn2C(CO)C(O)C(O)C(O)c2n1
Show InChI InChI=1S/C14H24N2O4/c1-14(2,3)5-4-8-6-16-9(7-17)10(18)11(19)12(20)13(16)15-8/h6,9-12,17-20H,4-5,7H2,1-3H3
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n/an/a 4.26n/an/an/an/a7.0n/a



Nankai University



Assay Description
The assays were performed at 37°C with 4-MU-β-ᴅ-Glu as the substrate in Mcllvaine buffer (sodium citrate (100mM) and sodium phosphate...

Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))		BDBM108219
PNG
(5-(hydroxymethyl)-2-[3-(4-methylphenyl)propyl]- 5H...)
Show SMILES Cc1ccc(CCCc2cn3C(CO)C(O)C(O)C(O)c3n2)cc1
Show InChI InChI=1S/C18H24N2O4/c1-11-5-7-12(8-6-11)3-2-4-13-9-20-14(10-21)15(22)16(23)17(24)18(20)19-13/h5-9,14-17,21-24H,2-4,10H2,1H3
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n/an/a 4.73n/an/an/an/a7.0n/a



Nankai University



Assay Description
The assays were performed at 37°C with 4-MU-β-ᴅ-Glu as the substrate in Mcllvaine buffer (sodium citrate (100mM) and sodium phosphate...

Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))		BDBM108223
PNG
(2-[3-(4-fluorophenyl)propyl]-5-(hydroxymethyl)- 5H...)
Show SMILES OCC1C(O)C(O)C(O)c2nc(CCCc3ccc(F)cc3)cn12
Show InChI InChI=1S/C17H21FN2O4/c18-11-6-4-10(5-7-11)2-1-3-12-8-20-13(9-21)14(22)15(23)16(24)17(20)19-12/h4-8,13-16,21-24H,1-3,9H2
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n/an/a 4.75n/an/an/an/a7.0n/a



Nankai University



Assay Description
The assays were performed at 37°C with 4-MU-β-ᴅ-Glu as the substrate in Mcllvaine buffer (sodium citrate (100mM) and sodium phosphate...

Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))		BDBM50485179
PNG
(CHEMBL2036476)
Show SMILES CC(C)C(c1nc2ccccc2s1)n1cc(\C=C\C(=O)NO)nn1
Show InChI InChI=1S/C16H17N5O2S/c1-10(2)15(16-17-12-5-3-4-6-13(12)24-16)21-9-11(18-20-21)7-8-14(22)19-23/h3-10,15,23H,1-2H3,(H,19,22)/b8-7+
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n/an/a 5n/an/an/an/an/an/a



Nankai University

Curated by ChEMBL


Assay Description
Inhibition of HDAC in human HeLa cell nuclear extracts using Ac-Arg-Gly-Lys(Ac)-AMC substrate by fluorimetry

J Med Chem 55: 3066-75 (2012)


Article DOI: 10.1021/jm201496g
BindingDB Entry DOI: 10.7270/Q2V40Z27
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))		BDBM108218
PNG
(5-(hydroxymethyl)-2-octyl-5H,6H,7H,8H-imidazo[1,2-...)
Show SMILES CCCCCCCCc1cn2C(CO)C(O)C(O)C(O)c2n1
Show InChI InChI=1S/C16H28N2O4/c1-2-3-4-5-6-7-8-11-9-18-12(10-19)13(20)14(21)15(22)16(18)17-11/h9,12-15,19-22H,2-8,10H2,1H3
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n/an/a 5.05n/an/an/an/a7.0n/a



Nankai University



Assay Description
The assays were performed at 37°C with 4-MU-β-ᴅ-Glu as the substrate in Mcllvaine buffer (sodium citrate (100mM) and sodium phosphate...

Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))		BDBM108221
PNG
(5-(hydroxymethyl)-2-[3-(4-phenylphenyl)propyl]- 5H...)
Show SMILES OCC1C(O)C(O)C(O)c2nc(CCCc3ccc(cc3)-c3ccccc3)cn12
Show InChI InChI=1S/C23H26N2O4/c26-14-19-20(27)21(28)22(29)23-24-18(13-25(19)23)8-4-5-15-9-11-17(12-10-15)16-6-2-1-3-7-16/h1-3,6-7,9-13,19-22,26-29H,4-5,8,14H2
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n/an/a 5.11n/an/an/an/a7.0n/a



Nankai University



Assay Description
The assays were performed at 37°C with 4-MU-β-ᴅ-Glu as the substrate in Mcllvaine buffer (sodium citrate (100mM) and sodium phosphate...

Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))		BDBM108221
PNG
(5-(hydroxymethyl)-2-[3-(4-phenylphenyl)propyl]- 5H...)
Show SMILES OCC1C(O)C(O)C(O)c2nc(CCCc3ccc(cc3)-c3ccccc3)cn12
Show InChI InChI=1S/C23H26N2O4/c26-14-19-20(27)21(28)22(29)23-24-18(13-25(19)23)8-4-5-15-9-11-17(12-10-15)16-6-2-1-3-7-16/h1-3,6-7,9-13,19-22,26-29H,4-5,8,14H2
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n/an/a 5.27n/an/an/an/a5.2n/a



Nankai University



Assay Description
The assays were performed at 37°C with 4-MU-β-ᴅ-Glu as the substrate in Mcllvaine buffer (sodium citrate (100mM) and sodium phosphate...

Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))		BDBM108217
PNG
(2-(3,3-dimethylbutyl)-5-(hydroxymethyl)- 5H,6H,7H,...)
Show SMILES CC(C)(C)CCc1cn2C(CO)C(O)C(O)C(O)c2n1
Show InChI InChI=1S/C14H24N2O4/c1-14(2,3)5-4-8-6-16-9(7-17)10(18)11(19)12(20)13(16)15-8/h6,9-12,17-20H,4-5,7H2,1-3H3
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n/an/a 5.34n/an/an/an/a5.2n/a



Nankai University



Assay Description
The assays were performed at 37°C with 4-MU-β-ᴅ-Glu as the substrate in Mcllvaine buffer (sodium citrate (100mM) and sodium phosphate...

Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))		BDBM108219
PNG
(5-(hydroxymethyl)-2-[3-(4-methylphenyl)propyl]- 5H...)
Show SMILES Cc1ccc(CCCc2cn3C(CO)C(O)C(O)C(O)c3n2)cc1
Show InChI InChI=1S/C18H24N2O4/c1-11-5-7-12(8-6-11)3-2-4-13-9-20-14(10-21)15(22)16(23)17(24)18(20)19-13/h5-9,14-17,21-24H,2-4,10H2,1H3
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n/an/a 5.44n/an/an/an/a5.2n/a



Nankai University



Assay Description
The assays were performed at 37°C with 4-MU-β-ᴅ-Glu as the substrate in Mcllvaine buffer (sodium citrate (100mM) and sodium phosphate...

Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
Oligo-1,6-glucosidase IMA1


(Saccharomyces cerevisiae S288c (Baker's yeast))		BDBM108221
PNG
(5-(hydroxymethyl)-2-[3-(4-phenylphenyl)propyl]- 5H...)
Show SMILES OCC1C(O)C(O)C(O)c2nc(CCCc3ccc(cc3)-c3ccccc3)cn12
Show InChI InChI=1S/C23H26N2O4/c26-14-19-20(27)21(28)22(29)23-24-18(13-25(19)23)8-4-5-15-9-11-17(12-10-15)16-6-2-1-3-7-16/h1-3,6-7,9-13,19-22,26-29H,4-5,8,14H2
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n/an/a 6n/an/an/an/a10.637



Nankai University



Assay Description
In a 96-well plates, 10µL of commercial enzyme solutions without (control) or with 20µL of inhibitor were incubated at 37°C for 5 min....

Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))		BDBM108223
PNG
(2-[3-(4-fluorophenyl)propyl]-5-(hydroxymethyl)- 5H...)
Show SMILES OCC1C(O)C(O)C(O)c2nc(CCCc3ccc(F)cc3)cn12
Show InChI InChI=1S/C17H21FN2O4/c18-11-6-4-10(5-7-11)2-1-3-12-8-20-13(9-21)14(22)15(23)16(24)17(20)19-12/h4-8,13-16,21-24H,1-3,9H2
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n/an/a 6.23n/an/an/an/a5.2n/a



Nankai University



Assay Description
The assays were performed at 37°C with 4-MU-β-ᴅ-Glu as the substrate in Mcllvaine buffer (sodium citrate (100mM) and sodium phosphate...

Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))		BDBM108224
PNG
(N-phenyl-4-[6,7,8-trihydroxy-5-(hydroxymethyl)- 5H...)
Show SMILES OCC1C(O)C(O)C(O)c2nc(CCCC(=O)Nc3ccccc3)cn12
Show InChI InChI=1S/C18H23N3O5/c22-10-13-15(24)16(25)17(26)18-20-12(9-21(13)18)7-4-8-14(23)19-11-5-2-1-3-6-11/h1-3,5-6,9,13,15-17,22,24-26H,4,7-8,10H2,(H,19,23)
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n/an/a 6.96n/an/an/an/a5.2n/a



Nankai University



Assay Description
The assays were performed at 37°C with 4-MU-β-ᴅ-Glu as the substrate in Mcllvaine buffer (sodium citrate (100mM) and sodium phosphate...

Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))		BDBM50485172
PNG
(CHEMBL2036482)
Show SMILES CC(C)[C@@H](c1nc2ccccc2o1)n1cc(\C=C\C(=O)NO)nn1 |r|
Show InChI InChI=1S/C16H17N5O3/c1-10(2)15(16-17-12-5-3-4-6-13(12)24-16)21-9-11(18-20-21)7-8-14(22)19-23/h3-10,15,23H,1-2H3,(H,19,22)/b8-7+/t15-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Nankai University

Curated by ChEMBL


Assay Description
Inhibition of HDAC in human HeLa cell nuclear extracts using Ac-Arg-Gly-Lys(Ac)-AMC substrate by fluorimetry

J Med Chem 55: 3066-75 (2012)


Article DOI: 10.1021/jm201496g
BindingDB Entry DOI: 10.7270/Q2V40Z27
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))		BDBM108224
PNG
(N-phenyl-4-[6,7,8-trihydroxy-5-(hydroxymethyl)- 5H...)
Show SMILES OCC1C(O)C(O)C(O)c2nc(CCCC(=O)Nc3ccccc3)cn12
Show InChI InChI=1S/C18H23N3O5/c22-10-13-15(24)16(25)17(26)18-20-12(9-21(13)18)7-4-8-14(23)19-11-5-2-1-3-6-11/h1-3,5-6,9,13,15-17,22,24-26H,4,7-8,10H2,(H,19,23)
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n/an/a 7.67n/an/an/an/a7.0n/a



Nankai University



Assay Description
The assays were performed at 37°C with 4-MU-β-ᴅ-Glu as the substrate in Mcllvaine buffer (sodium citrate (100mM) and sodium phosphate...

Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))		BDBM108222
PNG
(2-[3-(4-cyclohexylphenyl)propyl]-5-(hydroxymethyl)...)
Show SMILES OCC1C(O)C(O)C(O)c2nc(CCCc3ccc(cc3)C3CCCCC3)cn12
Show InChI InChI=1S/C23H32N2O4/c26-14-19-20(27)21(28)22(29)23-24-18(13-25(19)23)8-4-5-15-9-11-17(12-10-15)16-6-2-1-3-7-16/h9-13,16,19-22,26-29H,1-8,14H2
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n/an/a 7.80n/an/an/an/a7.0n/a



Nankai University



Assay Description
The assays were performed at 37°C with 4-MU-β-ᴅ-Glu as the substrate in Mcllvaine buffer (sodium citrate (100mM) and sodium phosphate...

Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))		BDBM108218
PNG
(5-(hydroxymethyl)-2-octyl-5H,6H,7H,8H-imidazo[1,2-...)
Show SMILES CCCCCCCCc1cn2C(CO)C(O)C(O)C(O)c2n1
Show InChI InChI=1S/C16H28N2O4/c1-2-3-4-5-6-7-8-11-9-18-12(10-19)13(20)14(21)15(22)16(18)17-11/h9,12-15,19-22H,2-8,10H2,1H3
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n/an/a 8.39n/an/an/an/a5.2n/a



Nankai University



Assay Description
The assays were performed at 37°C with 4-MU-β-ᴅ-Glu as the substrate in Mcllvaine buffer (sodium citrate (100mM) and sodium phosphate...

Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))		BDBM108222
PNG
(2-[3-(4-cyclohexylphenyl)propyl]-5-(hydroxymethyl)...)
Show SMILES OCC1C(O)C(O)C(O)c2nc(CCCc3ccc(cc3)C3CCCCC3)cn12
Show InChI InChI=1S/C23H32N2O4/c26-14-19-20(27)21(28)22(29)23-24-18(13-25(19)23)8-4-5-15-9-11-17(12-10-15)16-6-2-1-3-7-16/h9-13,16,19-22,26-29H,1-8,14H2
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n/an/a 8.42n/an/an/an/a5.2n/a



Nankai University



Assay Description
The assays were performed at 37°C with 4-MU-β-ᴅ-Glu as the substrate in Mcllvaine buffer (sodium citrate (100mM) and sodium phosphate...

Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50234139
PNG
(CHEMBL4100670)
Show SMILES [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[H][C@@]1(O[C@H]2[C@H](O)[C@@H](NS([O-])(=O)=O)[C@@H](OC)O[C@@H]2COS([O-])(=O)=O)O[C@@H](C([O-])=O)[C@@]([H])(O[C@@H]2O[C@H](COS([O-])(=O)=O)[C@@]([H])(O[C@@H]3O[C@H](C([O-])=O)[C@@]([H])(O[C@H]4O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]4NS([O-])(=O)=O)[C@H](O)[C@H]3O)[C@H](OS([O-])(=O)=O)[C@H]2NS([O-])(=O)=O)[C@H](OS([O-])(=O)=O)[C@H]1OS([O-])(=O)=O |r|
Show InChI InChI=1S/C31H53N3O52S9.11Na/c1-71-27-9(33-88(47,48)49)13(37)16(6(76-27)3-73-91(56,57)58)78-31-24(86-95(68,69)70)21(85-94(65,66)67)20(23(83-31)26(42)43)81-29-10(34-89(50,51)52)18(84-93(62,63)64)17(7(77-29)4-74-92(59,60)61)79-30-15(39)14(38)19(22(82-30)25(40)41)80-28-8(32-87(44,45)46)12(36)11(35)5(75-28)2-72-90(53,54)55;;;;;;;;;;;/h5-24,27-39H,2-4H2,1H3,(H,40,41)(H,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70);;;;;;;;;;;/q;11*+1/p-11/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23-,24-,27+,28-,29+,30-,31-;;;;;;;;;;;/m1.........../s1
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n/an/a 9.25n/an/an/an/an/an/a



Nankai University

Curated by ChEMBL


Assay Description
Inhibition of factor 10a (unknown origin) using S-2765 as substrate preincubated with AT-3 followed by factor 10a addition for 60 secs and subsequent...

Eur J Med Chem 126: 1039-1055 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.004
BindingDB Entry DOI: 10.7270/Q2Z321W5
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))		BDBM108225
PNG
(2,2-dimethyl-N-phenyl-5-[6,7,8-trihydroxy-5- (hydr...)
Show SMILES CC(C)(CCCc1cn2C(CO)C(O)C(O)C(O)c2n1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C21H29N3O5/c1-21(2,20(29)23-13-7-4-3-5-8-13)10-6-9-14-11-24-15(12-25)16(26)17(27)18(28)19(24)22-14/h3-5,7-8,11,15-18,25-28H,6,9-10,12H2,1-2H3,(H,23,29)
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n/an/a 11.5n/an/an/an/a7.0n/a



Nankai University



Assay Description
The assays were performed at 37°C with 4-MU-β-ᴅ-Glu as the substrate in Mcllvaine buffer (sodium citrate (100mM) and sodium phosphate...

Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))		BDBM108225
PNG
(2,2-dimethyl-N-phenyl-5-[6,7,8-trihydroxy-5- (hydr...)
Show SMILES CC(C)(CCCc1cn2C(CO)C(O)C(O)C(O)c2n1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C21H29N3O5/c1-21(2,20(29)23-13-7-4-3-5-8-13)10-6-9-14-11-24-15(12-25)16(26)17(27)18(28)19(24)22-14/h3-5,7-8,11,15-18,25-28H,6,9-10,12H2,1-2H3,(H,23,29)
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n/an/a 12n/an/an/an/a5.2n/a



Nankai University



Assay Description
The assays were performed at 37°C with 4-MU-β-ᴅ-Glu as the substrate in Mcllvaine buffer (sodium citrate (100mM) and sodium phosphate...

Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))		BDBM50485174
PNG
(CHEMBL2036479)
Show SMILES CC(C)CC(c1nc2ccccc2o1)n1cc(\C=C\C(=O)NO)nn1
Show InChI InChI=1S/C17H19N5O3/c1-11(2)9-14(17-18-13-5-3-4-6-15(13)25-17)22-10-12(19-21-22)7-8-16(23)20-24/h3-8,10-11,14,24H,9H2,1-2H3,(H,20,23)/b8-7+
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n/an/a 19n/an/an/an/an/an/a



Nankai University

Curated by ChEMBL


Assay Description
Inhibition of HDAC in human HeLa cell nuclear extracts using Ac-Arg-Gly-Lys(Ac)-AMC substrate by fluorimetry

J Med Chem 55: 3066-75 (2012)


Article DOI: 10.1021/jm201496g
BindingDB Entry DOI: 10.7270/Q2V40Z27
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50234132
PNG
(CHEMBL4085202)
Show SMILES [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[H][C@@]1(O[C@H]2[C@H](O)[C@@H](NS([O-])(=O)=O)[C@@H](OC)O[C@@H]2COS([O-])(=O)=O)O[C@@]2([H])C(=O)N[C@]3([H])[C@@H](OS([O-])(=O)=O)[C@]([H])(O[C@@H]4O[C@H](C([O-])=O)[C@@]([H])(O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS([O-])(=O)=O)[C@H](O)[C@H]4O)[C@@H](COS([O-])(=O)=O)O[C@@]3([H])O[C@]2([H])[C@H](O)[C@H]1OS([O-])(=O)=O |r|
Show InChI InChI=1S/C31H51N3O45S7.8Na/c1-65-27-9(34-81(47,48)49)13(37)17(6(70-27)3-67-83(53,54)55)72-31-22(79-86(62,63)64)16(40)21-23(76-31)25(41)32-10-19(78-85(59,60)61)18(7(71-29(10)75-21)4-68-84(56,57)58)73-30-15(39)14(38)20(24(77-30)26(42)43)74-28-8(33-80(44,45)46)12(36)11(35)5(69-28)2-66-82(50,51)52;;;;;;;;/h5-24,27-31,33-40H,2-4H2,1H3,(H,32,41)(H,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64);;;;;;;;/q;8*+1/p-8/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20+,21-,22-,23-,24+,27+,28-,29+,30-,31-;;;;;;;;/m1......../s1
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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PubMed
n/an/a 19.9n/an/an/an/an/an/a



Nankai University

Curated by ChEMBL


Assay Description
Inhibition of factor 10a (unknown origin) using S-2765 as substrate preincubated with AT-3 followed by factor 10a addition for 60 secs and subsequent...

Eur J Med Chem 126: 1039-1055 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.004
BindingDB Entry DOI: 10.7270/Q2Z321W5
More data for this
Ligand-Target Pair
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