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PubMed code 20813534

Compile data set for download or QSAR
Found 17 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-1,3-glucan synthase


(Candida albicans)
BDBM50327037
PNG
(CHEMBL1253515 | aculeacin A)
Show SMILES CCCCCCCCCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@@H](C)O
Show InChI InChI=1S/C50H81N7O16/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-36(63)51-33-24-35(62)46(69)55-48(71)40-41(64)27(2)25-57(40)50(73)38(29(4)59)53-47(70)39(43(66)42(65)30-19-21-31(60)22-20-30)54-45(68)34-23-32(61)26-56(34)49(72)37(28(3)58)52-44(33)67/h19-22,27-29,32-35,37-43,46,58-62,64-66,69H,5-18,23-26H2,1-4H3,(H,51,63)(H,52,67)(H,53,70)(H,54,68)(H,55,71)/t27-,28+,29+,32+,33-,34-,35+,37-,38-,39-,40-,41-,42-,43-,46+/m0/s1
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n/an/a 8.00E+3n/an/an/an/an/an/a



Inner Mongolia University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans 1,3 beta-D-glucan synthase


Bioorg Med Chem 18: 7009-14 (2010)


Article DOI: 10.1016/j.bmc.2010.08.022
BindingDB Entry DOI: 10.7270/Q2DV1K28
More data for this
Ligand-Target Pair
Beta-1,3-glucan synthase


(Candida albicans)
BDBM50327021
PNG
(((1R,2R,3R,5S)-5-((5-amino-1-(4-(octyloxy)phenylam...)
Show SMILES CCCCCCCCOc1ccc(NC(=O)C(CCCN)NC(=O)[C@]2(O)C[C@@H](O)[C@@H](O)[C@@H](C2)OC(=O)\C=C\c2ccc(O)c(O)c2)cc1
Show InChI InChI=1S/C35H49N3O10/c1-2-3-4-5-6-7-19-47-25-14-12-24(13-15-25)37-33(44)26(9-8-18-36)38-34(45)35(46)21-29(41)32(43)30(22-35)48-31(42)17-11-23-10-16-27(39)28(40)20-23/h10-17,20,26,29-30,32,39-41,43,46H,2-9,18-19,21-22,36H2,1H3,(H,37,44)(H,38,45)/b17-11+/t26?,29-,30-,32-,35+/m1/s1
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n/an/a 1.50E+4n/an/an/an/an/an/a



Inner Mongolia University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans 1,3 beta-D-glucan synthase


Bioorg Med Chem 18: 7009-14 (2010)


Article DOI: 10.1016/j.bmc.2010.08.022
BindingDB Entry DOI: 10.7270/Q2DV1K28
More data for this
Ligand-Target Pair
Beta-1,3-glucan synthase


(Candida albicans)
BDBM50327029
PNG
(5-amino-2-(3-(3,4-dihydroxyphenyl)acrylamido)-N-(4...)
Show SMILES CCCCCCCCOc1ccc(NC(=O)C(CCCN)NC(=O)\C=C\c2ccc(O)c(O)c2)cc1
Show InChI InChI=1S/C28H39N3O5/c1-2-3-4-5-6-7-19-36-23-14-12-22(13-15-23)30-28(35)24(9-8-18-29)31-27(34)17-11-21-10-16-25(32)26(33)20-21/h10-17,20,24,32-33H,2-9,18-19,29H2,1H3,(H,30,35)(H,31,34)/b17-11+
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n/an/a 2.20E+4n/an/an/an/an/an/a



Inner Mongolia University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans 1,3 beta-D-glucan synthase


Bioorg Med Chem 18: 7009-14 (2010)


Article DOI: 10.1016/j.bmc.2010.08.022
BindingDB Entry DOI: 10.7270/Q2DV1K28
More data for this
Ligand-Target Pair
Beta-1,3-glucan synthase


(Candida albicans)
BDBM50327034
PNG
(3-tert-butoxy-2-(3-(3,4-dihydroxyphenyl)acrylamido...)
Show SMILES CCCCCCCCOc1ccc(NC(=O)C(NC(=O)\C=C\c2ccc(O)c(O)c2)C(C)OC(C)(C)C)cc1
Show InChI InChI=1S/C31H44N2O6/c1-6-7-8-9-10-11-20-38-25-16-14-24(15-17-25)32-30(37)29(22(2)39-31(3,4)5)33-28(36)19-13-23-12-18-26(34)27(35)21-23/h12-19,21-22,29,34-35H,6-11,20H2,1-5H3,(H,32,37)(H,33,36)/b19-13+
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n/an/a 3.70E+4n/an/an/an/an/an/a



Inner Mongolia University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans 1,3 beta-D-glucan synthase


Bioorg Med Chem 18: 7009-14 (2010)


Article DOI: 10.1016/j.bmc.2010.08.022
BindingDB Entry DOI: 10.7270/Q2DV1K28
More data for this
Ligand-Target Pair
Beta-1,3-glucan synthase


(Candida albicans)
BDBM50327022
PNG
(((1R,2R,3R,5S)-2,3,5-trihydroxy-5-((4-(octyloxy)ph...)
Show SMILES CCCCCCCCOc1ccc(NC(=O)[C@]2(O)C[C@@H](O)[C@@H](O)[C@@H](C2)OC(=O)\C=C\c2ccc(O)c(O)c2)cc1
Show InChI InChI=1S/C30H39NO9/c1-2-3-4-5-6-7-16-39-22-12-10-21(11-13-22)31-29(37)30(38)18-25(34)28(36)26(19-30)40-27(35)15-9-20-8-14-23(32)24(33)17-20/h8-15,17,25-26,28,32-34,36,38H,2-7,16,18-19H2,1H3,(H,31,37)/b15-9+/t25-,26-,28-,30+/m1/s1
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n/an/a 4.10E+4n/an/an/an/an/an/a



Inner Mongolia University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans 1,3 beta-D-glucan synthase


Bioorg Med Chem 18: 7009-14 (2010)


Article DOI: 10.1016/j.bmc.2010.08.022
BindingDB Entry DOI: 10.7270/Q2DV1K28
More data for this
Ligand-Target Pair
Beta-1,3-glucan synthase


(Candida albicans)
BDBM50327024
PNG
(3-((1S,3R,4R,5R)-3-((E)-3-(3,4-dihydroxyphenyl)acr...)
Show SMILES CCCCCCCCOc1ccc(NC(=O)C(CC(O)=O)NC(=O)[C@]2(O)C[C@@H](O)[C@@H](O)[C@@H](C2)OC(=O)\C=C\c2ccc(O)c(O)c2)cc1
Show InChI InChI=1S/C34H44N2O12/c1-2-3-4-5-6-7-16-47-23-12-10-22(11-13-23)35-32(44)24(18-29(40)41)36-33(45)34(46)19-27(39)31(43)28(20-34)48-30(42)15-9-21-8-14-25(37)26(38)17-21/h8-15,17,24,27-28,31,37-39,43,46H,2-7,16,18-20H2,1H3,(H,35,44)(H,36,45)(H,40,41)/b15-9+/t24?,27-,28-,31-,34+/m1/s1
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n/an/a>4.80E+4n/an/an/an/an/an/a



Inner Mongolia University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans 1,3 beta-D-glucan synthase


Bioorg Med Chem 18: 7009-14 (2010)


Article DOI: 10.1016/j.bmc.2010.08.022
BindingDB Entry DOI: 10.7270/Q2DV1K28
More data for this
Ligand-Target Pair
Beta-1,3-glucan synthase


(Candida albicans)
BDBM50327023
PNG
(((1R,2R,3R,5S)-2,3,5-trihydroxy-5-((3-hydroxy-1-(4...)
Show SMILES CCCCCCCCOc1ccc(NC(=O)C(NC(=O)[C@]2(O)C[C@@H](O)[C@@H](O)[C@@H](C2)OC(=O)\C=C\c2ccc(O)c(O)c2)C(C)O)cc1
Show InChI InChI=1S/C34H46N2O11/c1-3-4-5-6-7-8-17-46-24-13-11-23(12-14-24)35-32(43)30(21(2)37)36-33(44)34(45)19-27(40)31(42)28(20-34)47-29(41)16-10-22-9-15-25(38)26(39)18-22/h9-16,18,21,27-28,30-31,37-40,42,45H,3-8,17,19-20H2,1-2H3,(H,35,43)(H,36,44)/b16-10+/t21?,27-,28-,30?,31-,34+/m1/s1
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n/an/a>4.90E+4n/an/an/an/an/an/a



Inner Mongolia University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans 1,3 beta-D-glucan synthase


Bioorg Med Chem 18: 7009-14 (2010)


Article DOI: 10.1016/j.bmc.2010.08.022
BindingDB Entry DOI: 10.7270/Q2DV1K28
More data for this
Ligand-Target Pair
Beta-1,3-glucan synthase


(Candida albicans)
BDBM50327033
PNG
(CHEMBL1253514 | tert-butyl 4-(3-(3,4-dihydroxyphen...)
Show SMILES CCCCCCCCOc1ccc(NC(=O)C(CCCNC(=O)OC(C)(C)C)NC(=O)C=Cc2ccc(O)c(O)c2)cc1
Show InChI InChI=1S/C33H47N3O7/c1-5-6-7-8-9-10-22-42-26-17-15-25(16-18-26)35-31(40)27(12-11-21-34-32(41)43-33(2,3)4)36-30(39)20-14-24-13-19-28(37)29(38)23-24/h13-20,23,27,37-38H,5-12,21-22H2,1-4H3,(H,34,41)(H,35,40)(H,36,39)
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n/an/a 5.20E+4n/an/an/an/an/an/a



Inner Mongolia University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans 1,3 beta-D-glucan synthase


Bioorg Med Chem 18: 7009-14 (2010)


Article DOI: 10.1016/j.bmc.2010.08.022
BindingDB Entry DOI: 10.7270/Q2DV1K28
More data for this
Ligand-Target Pair
Beta-1,3-glucan synthase


(Candida albicans)
BDBM50327025
PNG
((1S,3R,4S,5R)-N-(5-amino-1-(4-(octyloxy)phenylamin...)
Show SMILES CCCCCCCCOc1ccc(NC(=O)C(CCCN)NC(=O)[C@@]2(O)C[C@@H](O)[C@H](O)[C@H](O)C2)cc1
Show InChI InChI=1S/C26H43N3O7/c1-2-3-4-5-6-7-15-36-19-12-10-18(11-13-19)28-24(33)20(9-8-14-27)29-25(34)26(35)16-21(30)23(32)22(31)17-26/h10-13,20-23,30-32,35H,2-9,14-17,27H2,1H3,(H,28,33)(H,29,34)/t20?,21-,22-,23-,26+/m1/s1
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n/an/a 5.30E+4n/an/an/an/an/an/a



Inner Mongolia University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans 1,3 beta-D-glucan synthase


Bioorg Med Chem 18: 7009-14 (2010)


Article DOI: 10.1016/j.bmc.2010.08.022
BindingDB Entry DOI: 10.7270/Q2DV1K28
More data for this
Ligand-Target Pair
Beta-1,3-glucan synthase


(Candida albicans)
BDBM50327035
PNG
(CHEMBL1255007 | tert-butyl 3-(3-(3,4-dihydroxyphen...)
Show SMILES CCCCCCCCOc1ccc(NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)\C=C\c2ccc(O)c(O)c2)cc1
Show InChI InChI=1S/C31H42N2O7/c1-5-6-7-8-9-10-19-39-24-15-13-23(14-16-24)32-30(38)25(21-29(37)40-31(2,3)4)33-28(36)18-12-22-11-17-26(34)27(35)20-22/h11-18,20,25,34-35H,5-10,19,21H2,1-4H3,(H,32,38)(H,33,36)/b18-12+
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n/an/a 5.80E+4n/an/an/an/an/an/a



Inner Mongolia University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans 1,3 beta-D-glucan synthase


Bioorg Med Chem 18: 7009-14 (2010)


Article DOI: 10.1016/j.bmc.2010.08.022
BindingDB Entry DOI: 10.7270/Q2DV1K28
More data for this
Ligand-Target Pair
Beta-1,3-glucan synthase


(Candida albicans)
BDBM50327028
PNG
(4-(4-(octyloxy)phenylamino)-4-oxo-3-((1S,3R,4S,5R)...)
Show SMILES CCCCCCCCOc1ccc(NC(=O)C(CC(O)=O)NC(=O)[C@@]2(O)C[C@@H](O)[C@H](O)[C@H](O)C2)cc1
Show InChI InChI=1S/C25H38N2O9/c1-2-3-4-5-6-7-12-36-17-10-8-16(9-11-17)26-23(33)18(13-21(30)31)27-24(34)25(35)14-19(28)22(32)20(29)15-25/h8-11,18-20,22,28-29,32,35H,2-7,12-15H2,1H3,(H,26,33)(H,27,34)(H,30,31)/t18?,19-,20-,22-,25+/m1/s1
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n/an/a>6.30E+4n/an/an/an/an/an/a



Inner Mongolia University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans 1,3 beta-D-glucan synthase


Bioorg Med Chem 18: 7009-14 (2010)


Article DOI: 10.1016/j.bmc.2010.08.022
BindingDB Entry DOI: 10.7270/Q2DV1K28
More data for this
Ligand-Target Pair
Beta-1,3-glucan synthase


(Candida albicans)
BDBM50327032
PNG
(3-(3-(3,4-dihydroxyphenyl)acrylamido)-4-(4-(octylo...)
Show SMILES CCCCCCCCOc1ccc(NC(=O)C(CC(O)=O)NC(=O)\C=C\c2ccc(O)c(O)c2)cc1
Show InChI InChI=1S/C27H34N2O7/c1-2-3-4-5-6-7-16-36-21-12-10-20(11-13-21)28-27(35)22(18-26(33)34)29-25(32)15-9-19-8-14-23(30)24(31)17-19/h8-15,17,22,30-31H,2-7,16,18H2,1H3,(H,28,35)(H,29,32)(H,33,34)/b15-9+
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n/an/a>6.40E+4n/an/an/an/an/an/a



Inner Mongolia University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans 1,3 beta-D-glucan synthase


Bioorg Med Chem 18: 7009-14 (2010)


Article DOI: 10.1016/j.bmc.2010.08.022
BindingDB Entry DOI: 10.7270/Q2DV1K28
More data for this
Ligand-Target Pair
Beta-1,3-glucan synthase


(Candida albicans)
BDBM50327027
PNG
((1S,3R,4S,5R)-1,3,4,5-tetrahydroxy-N-(3-hydroxy-1-...)
Show SMILES CCCCCCCCOc1ccc(NC(=O)C(NC(=O)[C@@]2(O)C[C@@H](O)[C@H](O)[C@H](O)C2)C(C)O)cc1
Show InChI InChI=1S/C25H40N2O8/c1-3-4-5-6-7-8-13-35-18-11-9-17(10-12-18)26-23(32)21(16(2)28)27-24(33)25(34)14-19(29)22(31)20(30)15-25/h9-12,16,19-22,28-31,34H,3-8,13-15H2,1-2H3,(H,26,32)(H,27,33)/t16?,19-,20-,21?,22-,25+/m1/s1
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Inner Mongolia University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans 1,3 beta-D-glucan synthase


Bioorg Med Chem 18: 7009-14 (2010)


Article DOI: 10.1016/j.bmc.2010.08.022
BindingDB Entry DOI: 10.7270/Q2DV1K28
More data for this
Ligand-Target Pair
Beta-1,3-glucan synthase


(Candida albicans)
BDBM50327031
PNG
(2-(3-(3,4-dihydroxyphenyl)acrylamido)-3-hydroxy-N-...)
Show SMILES CCCCCCCCOc1ccc(NC(=O)C(NC(=O)\C=C\c2ccc(O)c(O)c2)C(C)O)cc1
Show InChI InChI=1S/C27H36N2O6/c1-3-4-5-6-7-8-17-35-22-13-11-21(12-14-22)28-27(34)26(19(2)30)29-25(33)16-10-20-9-15-23(31)24(32)18-20/h9-16,18-19,26,30-32H,3-8,17H2,1-2H3,(H,28,34)(H,29,33)/b16-10+
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n/an/a>6.60E+4n/an/an/an/an/an/a



Inner Mongolia University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans 1,3 beta-D-glucan synthase


Bioorg Med Chem 18: 7009-14 (2010)


Article DOI: 10.1016/j.bmc.2010.08.022
BindingDB Entry DOI: 10.7270/Q2DV1K28
More data for this
Ligand-Target Pair
Beta-1,3-glucan synthase


(Candida albicans)
BDBM50327026
PNG
((1S,3R,4S,5R)-1,3,4,5-tetrahydroxy-N-(4-(octyloxy)...)
Show SMILES CCCCCCCCOc1ccc(NC(=O)[C@@]2(O)C[C@@H](O)[C@H](O)[C@H](O)C2)cc1
Show InChI InChI=1S/C21H33NO6/c1-2-3-4-5-6-7-12-28-16-10-8-15(9-11-16)22-20(26)21(27)13-17(23)19(25)18(24)14-21/h8-11,17-19,23-25,27H,2-7,12-14H2,1H3,(H,22,26)/t17-,18-,19-,21+/m1/s1
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n/an/a>8.10E+4n/an/an/an/an/an/a



Inner Mongolia University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans 1,3 beta-D-glucan synthase


Bioorg Med Chem 18: 7009-14 (2010)


Article DOI: 10.1016/j.bmc.2010.08.022
BindingDB Entry DOI: 10.7270/Q2DV1K28
More data for this
Ligand-Target Pair
Beta-1,3-glucan synthase


(Candida albicans)
BDBM50327030
PNG
(3-(3,4-dihydroxyphenyl)-N-(4-(octyloxy)phenyl)acry...)
Show SMILES CCCCCCCCOc1ccc(NC(=O)\C=C\c2ccc(O)c(O)c2)cc1
Show InChI InChI=1S/C23H29NO4/c1-2-3-4-5-6-7-16-28-20-12-10-19(11-13-20)24-23(27)15-9-18-8-14-21(25)22(26)17-18/h8-15,17,25-26H,2-7,16H2,1H3,(H,24,27)/b15-9+
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n/an/a>8.40E+4n/an/an/an/an/an/a



Inner Mongolia University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans 1,3 beta-D-glucan synthase


Bioorg Med Chem 18: 7009-14 (2010)


Article DOI: 10.1016/j.bmc.2010.08.022
BindingDB Entry DOI: 10.7270/Q2DV1K28
More data for this
Ligand-Target Pair
Beta-1,3-glucan synthase


(Candida albicans)
BDBM50327036
PNG
((1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acry...)
Show SMILES O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)C(O)=O
Show InChI InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
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n/an/a>9.00E+4n/an/an/an/an/an/a



Inner Mongolia University

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans 1,3 beta-D-glucan synthase


Bioorg Med Chem 18: 7009-14 (2010)


Article DOI: 10.1016/j.bmc.2010.08.022
BindingDB Entry DOI: 10.7270/Q2DV1K28
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%