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Articleid 50030063

Compile data set for download or QSAR
Found 29 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
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50290785
PNG
(CHEMBL406357 | Pneumocandin analogue)
Show SMILES CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)CCN2C(=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)Cc1ccc2OC(O)Cc2c1)[C@@H](O)CC(N)=O
Show InChI InChI=1S/C52H82N8O16/c1-5-27(2)18-28(3)12-10-8-6-7-9-11-13-41(68)55-34-22-32(62)25-54-50(73)46-36(64)16-17-59(46)52(75)45(38(66)24-40(53)67)58-49(72)44(37(65)20-30-14-15-39-31(19-30)21-42(69)76-39)57-48(71)35-23-33(63)26-60(35)51(74)43(29(4)61)56-47(34)70/h14-15,19,27-29,32-38,42-46,61-66,69H,5-13,16-18,20-26H2,1-4H3,(H2,53,67)(H,54,73)(H,55,68)(H,56,70)(H,57,71)(H,58,72)/t27?,28?,29-,32-,33-,34-,35+,36+,37+,38+,42?,43+,44+,45+,46+/m1/s1
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n/an/a 30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.


Bioorg Med Chem Lett 7: 2879-2884 (1997)


Article DOI: 10.1016/S0960-894X(97)10107-X
BindingDB Entry DOI: 10.7270/Q2D79BDP
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50290778
PNG
(CHEMBL414690 | Pneumocandin analogue)
Show SMILES CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=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)c(NC(=O)CN)c1)[C@@H](O)CC(N)=O
Show InChI InChI=1S/C52H84N10O18/c1-5-25(2)18-26(3)12-10-8-6-7-9-11-13-38(70)56-31-21-36(68)48(76)60-50(78)43-34(66)16-17-61(43)52(80)41(35(67)22-37(54)69)58-49(77)42(45(73)44(72)28-14-15-33(65)30(19-28)55-39(71)23-53)59-47(75)32-20-29(64)24-62(32)51(79)40(27(4)63)57-46(31)74/h14-15,19,25-27,29,31-32,34-36,40-45,48,63-68,72-73,76H,5-13,16-18,20-24,53H2,1-4H3,(H2,54,69)(H,55,71)(H,56,70)(H,57,74)(H,58,77)(H,59,75)(H,60,78)/t25?,26?,27-,29-,31-,32+,34+,35+,36-,40+,41+,42+,43+,44-,45-,48-/m1/s1
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n/an/a 35n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.


Bioorg Med Chem Lett 7: 2879-2884 (1997)


Article DOI: 10.1016/S0960-894X(97)10107-X
BindingDB Entry DOI: 10.7270/Q2D79BDP
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50290798
PNG
(CHEMBL268721 | Pneumocandin analogue)
Show SMILES CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=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)c(N)c1)[C@@H](O)CC(N)=O
Show InChI InChI=1S/C50H81N9O17/c1-5-24(2)18-25(3)12-10-8-6-7-9-11-13-37(67)53-30-21-35(65)46(72)57-48(74)41-33(63)16-17-58(41)50(76)39(34(64)22-36(52)66)55-47(73)40(43(69)42(68)27-14-15-32(62)29(51)19-27)56-45(71)31-20-28(61)23-59(31)49(75)38(26(4)60)54-44(30)70/h14-15,19,24-26,28,30-31,33-35,38-43,46,60-65,68-69,72H,5-13,16-18,20-23,51H2,1-4H3,(H2,52,66)(H,53,67)(H,54,70)(H,55,73)(H,56,71)(H,57,74)/t24?,25?,26-,28-,30-,31+,33+,34+,35-,38+,39+,40+,41+,42-,43-,46-/m1/s1
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n/an/a 40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.


Bioorg Med Chem Lett 7: 2879-2884 (1997)


Article DOI: 10.1016/S0960-894X(97)10107-X
BindingDB Entry DOI: 10.7270/Q2D79BDP
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50290784
PNG
(CHEMBL413522 | Pneumocandin analogue)
Show SMILES CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)CCN2C(=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)Cc1ccc(O)c(N)c1)[C@@H](O)CC(N)=O
Show InChI InChI=1S/C50H81N9O15/c1-5-26(2)18-27(3)12-10-8-6-7-9-11-13-40(68)54-33-21-30(61)24-53-48(72)44-36(64)16-17-58(44)50(74)43(38(66)23-39(52)67)57-47(71)42(37(65)20-29-14-15-35(63)32(51)19-29)56-46(70)34-22-31(62)25-59(34)49(73)41(28(4)60)55-45(33)69/h14-15,19,26-28,30-31,33-34,36-38,41-44,60-66H,5-13,16-18,20-25,51H2,1-4H3,(H2,52,67)(H,53,72)(H,54,68)(H,55,69)(H,56,70)(H,57,71)/t26?,27?,28-,30-,31-,33-,34+,36+,37+,38+,41+,42+,43+,44+/m1/s1
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n/an/a 50n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.


Bioorg Med Chem Lett 7: 2879-2884 (1997)


Article DOI: 10.1016/S0960-894X(97)10107-X
BindingDB Entry DOI: 10.7270/Q2D79BDP
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50290792
PNG
(CHEMBL441213 | Pneumocandin analogue)
Show SMILES CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)CCN2C(=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)Cc1ccc(O)c(CCO)c1)[C@@H](O)CC(N)=O
Show InChI InChI=1S/C52H84N8O16/c1-5-28(2)20-29(3)12-10-8-6-7-9-11-13-42(70)55-35-23-33(63)26-54-50(74)46-38(66)16-18-59(46)52(76)45(40(68)25-41(53)69)58-49(73)44(39(67)22-31-14-15-37(65)32(21-31)17-19-61)57-48(72)36-24-34(64)27-60(36)51(75)43(30(4)62)56-47(35)71/h14-15,21,28-30,33-36,38-40,43-46,61-68H,5-13,16-20,22-27H2,1-4H3,(H2,53,69)(H,54,74)(H,55,70)(H,56,71)(H,57,72)(H,58,73)/t28?,29?,30-,33-,34-,35-,36+,38+,39+,40+,43+,44+,45+,46+/m1/s1
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n/an/a 60n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.


Bioorg Med Chem Lett 7: 2879-2884 (1997)


Article DOI: 10.1016/S0960-894X(97)10107-X
BindingDB Entry DOI: 10.7270/Q2D79BDP
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50290777
PNG
(CHEMBL428264 | Pneumocandin analogue)
Show SMILES CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)CCN2C(=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)Cc1ccc(O)cc1)[C@@H](O)CC(N)=O
Show InChI InChI=1S/C50H80N8O15/c1-5-27(2)20-28(3)12-10-8-6-7-9-11-13-40(67)53-34-22-32(61)25-52-48(71)44-36(63)18-19-57(44)50(73)43(38(65)24-39(51)66)56-47(70)42(37(64)21-30-14-16-31(60)17-15-30)55-46(69)35-23-33(62)26-58(35)49(72)41(29(4)59)54-45(34)68/h14-17,27-29,32-38,41-44,59-65H,5-13,18-26H2,1-4H3,(H2,51,66)(H,52,71)(H,53,67)(H,54,68)(H,55,69)(H,56,70)/t27?,28?,29-,32-,33-,34-,35+,36+,37+,38+,41+,42+,43+,44+/m1/s1
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n/an/a 70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.


Bioorg Med Chem Lett 7: 2879-2884 (1997)


Article DOI: 10.1016/S0960-894X(97)10107-X
BindingDB Entry DOI: 10.7270/Q2D79BDP
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50290803
PNG
(CHEMBL407395 | Pneumocandin analogue)
Show SMILES CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=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)c(NC(=O)CCN)c1)[C@@H](O)CC(N)=O
Show InChI InChI=1S/C53H86N10O18/c1-5-26(2)20-27(3)12-10-8-6-7-9-11-13-39(71)57-32-23-37(69)49(77)61-51(79)44-35(67)17-19-62(44)53(81)42(36(68)24-38(55)70)59-50(78)43(46(74)45(73)29-14-15-34(66)31(21-29)56-40(72)16-18-54)60-48(76)33-22-30(65)25-63(33)52(80)41(28(4)64)58-47(32)75/h14-15,21,26-28,30,32-33,35-37,41-46,49,64-69,73-74,77H,5-13,16-20,22-25,54H2,1-4H3,(H2,55,70)(H,56,72)(H,57,71)(H,58,75)(H,59,78)(H,60,76)(H,61,79)/t26?,27?,28-,30-,32-,33+,35+,36+,37-,41+,42+,43+,44+,45-,46-,49-/m1/s1
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n/an/a 70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.


Bioorg Med Chem Lett 7: 2879-2884 (1997)


Article DOI: 10.1016/S0960-894X(97)10107-X
BindingDB Entry DOI: 10.7270/Q2D79BDP
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50290797
PNG
(CHEMBL267988 | Pneumocandin analogue)
Show SMILES CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=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](O)CC(N)=O
Show InChI InChI=1S/C50H80N8O17/c1-5-25(2)20-26(3)12-10-8-6-7-9-11-13-37(66)52-31-22-35(64)46(71)56-48(73)41-33(62)18-19-57(41)50(75)39(34(63)23-36(51)65)54-47(72)40(43(68)42(67)28-14-16-29(60)17-15-28)55-45(70)32-21-30(61)24-58(32)49(74)38(27(4)59)53-44(31)69/h14-17,25-27,30-35,38-43,46,59-64,67-68,71H,5-13,18-24H2,1-4H3,(H2,51,65)(H,52,66)(H,53,69)(H,54,72)(H,55,70)(H,56,73)/t25?,26?,27-,30-,31-,32+,33+,34+,35-,38+,39+,40+,41+,42-,43-,46-/m1/s1
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n/an/a 70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.


Bioorg Med Chem Lett 7: 2879-2884 (1997)


Article DOI: 10.1016/S0960-894X(97)10107-X
BindingDB Entry DOI: 10.7270/Q2D79BDP
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50290793
PNG
(CHEMBL410837 | Pneumocandin analogue)
Show SMILES CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)CCN2C(=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)Cc1ccc(O)c(C=C)c1)[C@@H](O)CC(N)=O
Show InChI InChI=1S/C52H82N8O15/c1-6-28(3)20-29(4)14-12-10-8-9-11-13-15-42(69)55-35-23-33(62)26-54-50(73)46-38(65)18-19-59(46)52(75)45(40(67)25-41(53)68)58-49(72)44(39(66)22-31-16-17-37(64)32(7-2)21-31)57-48(71)36-24-34(63)27-60(36)51(74)43(30(5)61)56-47(35)70/h7,16-17,21,28-30,33-36,38-40,43-46,61-67H,2,6,8-15,18-20,22-27H2,1,3-5H3,(H2,53,68)(H,54,73)(H,55,69)(H,56,70)(H,57,71)(H,58,72)/t28?,29?,30-,33-,34-,35-,36+,38+,39+,40+,43+,44+,45+,46+/m1/s1
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n/an/a 80n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.


Bioorg Med Chem Lett 7: 2879-2884 (1997)


Article DOI: 10.1016/S0960-894X(97)10107-X
BindingDB Entry DOI: 10.7270/Q2D79BDP
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50290796
PNG
(CHEMBL439260 | Pneumocandin analogue)
Show SMILES CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=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)c(NC(C)=O)c1)[C@@H](O)CC(N)=O
Show InChI InChI=1S/C52H83N9O18/c1-6-25(2)19-26(3)13-11-9-7-8-10-12-14-39(70)55-32-22-37(68)48(75)59-50(77)43-35(66)17-18-60(43)52(79)41(36(67)23-38(53)69)57-49(76)42(45(72)44(71)29-15-16-34(65)31(20-29)54-28(5)63)58-47(74)33-21-30(64)24-61(33)51(78)40(27(4)62)56-46(32)73/h15-16,20,25-27,30,32-33,35-37,40-45,48,62,64-68,71-72,75H,6-14,17-19,21-24H2,1-5H3,(H2,53,69)(H,54,63)(H,55,70)(H,56,73)(H,57,76)(H,58,74)(H,59,77)/t25?,26?,27-,30-,32-,33+,35+,36+,37-,40+,41+,42+,43+,44-,45-,48-/m1/s1
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n/an/a 90n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.


Bioorg Med Chem Lett 7: 2879-2884 (1997)


Article DOI: 10.1016/S0960-894X(97)10107-X
BindingDB Entry DOI: 10.7270/Q2D79BDP
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50290791
PNG
(CHEMBL408285 | Pneumocandin analogue)
Show SMILES CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)CCN2C(=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)Cc1ccc(O)c(O)c1)[C@@H](O)CC(N)=O
Show InChI InChI=1S/C50H80N8O16/c1-5-26(2)18-27(3)12-10-8-6-7-9-11-13-40(68)53-32-21-30(60)24-52-48(72)44-35(63)16-17-57(44)50(74)43(38(66)23-39(51)67)56-47(71)42(37(65)20-29-14-15-34(62)36(64)19-29)55-46(70)33-22-31(61)25-58(33)49(73)41(28(4)59)54-45(32)69/h14-15,19,26-28,30-33,35,37-38,41-44,59-66H,5-13,16-18,20-25H2,1-4H3,(H2,51,67)(H,52,72)(H,53,68)(H,54,69)(H,55,70)(H,56,71)/t26?,27?,28-,30-,31-,32-,33+,35+,37+,38+,41+,42+,43+,44+/m1/s1
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n/an/a 100n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.


Bioorg Med Chem Lett 7: 2879-2884 (1997)


Article DOI: 10.1016/S0960-894X(97)10107-X
BindingDB Entry DOI: 10.7270/Q2D79BDP
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50290801
PNG
(CHEMBL384968 | Pneumocandin analogue)
Show SMILES CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=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)c(I)c1)[C@@H](O)CC(N)=O
Show InChI InChI=1S/C50H79IN8O17/c1-5-24(2)18-25(3)12-10-8-6-7-9-11-13-37(67)53-30-21-35(65)46(72)57-48(74)41-33(63)16-17-58(41)50(76)39(34(64)22-36(52)66)55-47(73)40(43(69)42(68)27-14-15-32(62)29(51)19-27)56-45(71)31-20-28(61)23-59(31)49(75)38(26(4)60)54-44(30)70/h14-15,19,24-26,28,30-31,33-35,38-43,46,60-65,68-69,72H,5-13,16-18,20-23H2,1-4H3,(H2,52,66)(H,53,67)(H,54,70)(H,55,73)(H,56,71)(H,57,74)/t24?,25?,26-,28-,30-,31+,33+,34+,35-,38+,39+,40+,41+,42-,43-,46-/m1/s1
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n/an/a 100n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.


Bioorg Med Chem Lett 7: 2879-2884 (1997)


Article DOI: 10.1016/S0960-894X(97)10107-X
BindingDB Entry DOI: 10.7270/Q2D79BDP
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50290775
PNG
(CHEMBL415669 | Pneumocandin analogue)
Show SMILES CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)CCN2C(=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)Cc1ccc(O)c(I)c1)[C@@H](O)CC(N)=O
Show InChI InChI=1S/C50H79IN8O15/c1-5-26(2)18-27(3)12-10-8-6-7-9-11-13-40(68)54-33-21-30(61)24-53-48(72)44-36(64)16-17-58(44)50(74)43(38(66)23-39(52)67)57-47(71)42(37(65)20-29-14-15-35(63)32(51)19-29)56-46(70)34-22-31(62)25-59(34)49(73)41(28(4)60)55-45(33)69/h14-15,19,26-28,30-31,33-34,36-38,41-44,60-66H,5-13,16-18,20-25H2,1-4H3,(H2,52,67)(H,53,72)(H,54,68)(H,55,69)(H,56,70)(H,57,71)/t26?,27?,28-,30-,31-,33-,34+,36+,37+,38+,41+,42+,43+,44+/m1/s1
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n/an/a 100n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.


Bioorg Med Chem Lett 7: 2879-2884 (1997)


Article DOI: 10.1016/S0960-894X(97)10107-X
BindingDB Entry DOI: 10.7270/Q2D79BDP
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50290782
PNG
(CHEMBL385665 | Pneumocandin analogue)
Show SMILES CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)CCN2C(=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)Cc1ccc(O)c(CC=C)c1)[C@@H](O)CC(N)=O
Show InChI InChI=1S/C53H84N8O15/c1-6-14-33-22-32(17-18-38(33)65)23-40(67)45-50(73)59-46(41(68)26-42(54)69)53(76)60-20-19-39(66)47(60)51(74)55-27-34(63)24-36(56-43(70)16-13-11-9-8-10-12-15-30(4)21-29(3)7-2)48(71)57-44(31(5)62)52(75)61-28-35(64)25-37(61)49(72)58-45/h6,17-18,22,29-31,34-37,39-41,44-47,62-68H,1,7-16,19-21,23-28H2,2-5H3,(H2,54,69)(H,55,74)(H,56,70)(H,57,71)(H,58,72)(H,59,73)/t29?,30?,31-,34-,35-,36-,37+,39+,40+,41+,44+,45+,46+,47+/m1/s1
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n/an/a 120n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.


Bioorg Med Chem Lett 7: 2879-2884 (1997)


Article DOI: 10.1016/S0960-894X(97)10107-X
BindingDB Entry DOI: 10.7270/Q2D79BDP
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50290780
PNG
(CHEMBL412195 | Pneumocandin analogue)
Show SMILES CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=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)c(NC(=O)CCC(O)=O)c1)[C@@H](O)CC(N)=O
Show InChI InChI=1S/C54H85N9O20/c1-5-26(2)20-27(3)12-10-8-6-7-9-11-13-39(71)57-32-23-37(69)50(79)61-52(81)45-35(67)18-19-62(45)54(83)43(36(68)24-38(55)70)59-51(80)44(47(76)46(75)29-14-15-34(66)31(21-29)56-40(72)16-17-41(73)74)60-49(78)33-22-30(65)25-63(33)53(82)42(28(4)64)58-48(32)77/h14-15,21,26-28,30,32-33,35-37,42-47,50,64-69,75-76,79H,5-13,16-20,22-25H2,1-4H3,(H2,55,70)(H,56,72)(H,57,71)(H,58,77)(H,59,80)(H,60,78)(H,61,81)(H,73,74)/t26?,27?,28-,30-,32-,33+,35+,36+,37-,42+,43+,44+,45+,46-,47-,50-/m1/s1
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n/an/a 150n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.


Bioorg Med Chem Lett 7: 2879-2884 (1997)


Article DOI: 10.1016/S0960-894X(97)10107-X
BindingDB Entry DOI: 10.7270/Q2D79BDP
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50290788
PNG
(CHEMBL438185 | Pneumocandin analogue)
Show SMILES CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)CCN2C(=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)Cc1ccc(O)c(\C=C\C(=O)OC)c1)[C@@H](O)CC(N)=O
Show InChI InChI=1S/C54H84N8O17/c1-6-29(2)21-30(3)13-11-9-7-8-10-12-14-43(71)57-36-24-34(64)27-56-52(76)48-39(67)19-20-61(48)54(78)47(41(69)26-42(55)70)60-51(75)46(40(68)23-32-15-17-38(66)33(22-32)16-18-44(72)79-5)59-50(74)37-25-35(65)28-62(37)53(77)45(31(4)63)58-49(36)73/h15-18,22,29-31,34-37,39-41,45-48,63-69H,6-14,19-21,23-28H2,1-5H3,(H2,55,70)(H,56,76)(H,57,71)(H,58,73)(H,59,74)(H,60,75)/b18-16+/t29?,30?,31-,34-,35-,36-,37+,39+,40+,41+,45+,46+,47+,48+/m1/s1
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n/an/a 150n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.


Bioorg Med Chem Lett 7: 2879-2884 (1997)


Article DOI: 10.1016/S0960-894X(97)10107-X
BindingDB Entry DOI: 10.7270/Q2D79BDP
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50290781
PNG
(CHEMBL387275 | Pneumocandin analogue)
Show SMILES CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)CCN2C(=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)Cc1ccc(O)c(CCN)c1)[C@@H](O)CC(N)=O
Show InChI InChI=1S/C52H85N9O15/c1-5-28(2)20-29(3)12-10-8-6-7-9-11-13-42(70)56-35-23-33(63)26-55-50(74)46-38(66)17-19-60(46)52(76)45(40(68)25-41(54)69)59-49(73)44(39(67)22-31-14-15-37(65)32(21-31)16-18-53)58-48(72)36-24-34(64)27-61(36)51(75)43(30(4)62)57-47(35)71/h14-15,21,28-30,33-36,38-40,43-46,62-68H,5-13,16-20,22-27,53H2,1-4H3,(H2,54,69)(H,55,74)(H,56,70)(H,57,71)(H,58,72)(H,59,73)/t28?,29?,30-,33-,34-,35-,36+,38+,39+,40+,43+,44+,45+,46+/m1/s1
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n/an/a 200n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.


Bioorg Med Chem Lett 7: 2879-2884 (1997)


Article DOI: 10.1016/S0960-894X(97)10107-X
BindingDB Entry DOI: 10.7270/Q2D79BDP
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50290789
PNG
(CHEMBL408469 | Pneumocandin analogue)
Show SMILES CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=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)c(c1)N=[N+]=[N-])[C@@H](O)CC(N)=O
Show InChI InChI=1S/C50H79N11O17/c1-5-24(2)18-25(3)12-10-8-6-7-9-11-13-37(69)53-30-21-35(67)46(74)57-48(76)41-33(65)16-17-60(41)50(78)39(34(66)22-36(51)68)55-47(75)40(43(71)42(70)27-14-15-32(64)29(19-27)58-59-52)56-45(73)31-20-28(63)23-61(31)49(77)38(26(4)62)54-44(30)72/h14-15,19,24-26,28,30-31,33-35,38-43,46,62-67,70-71,74H,5-13,16-18,20-23H2,1-4H3,(H2,51,68)(H,53,69)(H,54,72)(H,55,75)(H,56,73)(H,57,76)/t24?,25?,26-,28-,30-,31+,33+,34+,35-,38+,39+,40+,41+,42-,43-,46-/m1/s1
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n/an/a 200n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.


Bioorg Med Chem Lett 7: 2879-2884 (1997)


Article DOI: 10.1016/S0960-894X(97)10107-X
BindingDB Entry DOI: 10.7270/Q2D79BDP
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50290783
PNG
(CHEMBL386826 | Pneumocandin analogue)
Show SMILES CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)CCN2C(=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)Cc1ccc(O)c(c1)N=[N+]=[N-])[C@@H](O)CC(N)=O
Show InChI InChI=1S/C50H79N11O15/c1-5-26(2)18-27(3)12-10-8-6-7-9-11-13-40(70)54-33-21-30(63)24-53-48(74)44-36(66)16-17-60(44)50(76)43(38(68)23-39(51)69)57-47(73)42(37(67)20-29-14-15-35(65)32(19-29)58-59-52)56-46(72)34-22-31(64)25-61(34)49(75)41(28(4)62)55-45(33)71/h14-15,19,26-28,30-31,33-34,36-38,41-44,62-68H,5-13,16-18,20-25H2,1-4H3,(H2,51,69)(H,53,74)(H,54,70)(H,55,71)(H,56,72)(H,57,73)/t26?,27?,28-,30-,31-,33-,34+,36+,37+,38+,41+,42+,43+,44+/m1/s1
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n/an/a 200n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.


Bioorg Med Chem Lett 7: 2879-2884 (1997)


Article DOI: 10.1016/S0960-894X(97)10107-X
BindingDB Entry DOI: 10.7270/Q2D79BDP
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50290776
PNG
(CHEMBL412499 | Pneumocandin analogue)
Show SMILES CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)CCN2C(=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)Cc1ccc(O)c(CC)c1)[C@@H](O)CC(N)=O
Show InChI InChI=1S/C52H84N8O15/c1-6-28(3)20-29(4)14-12-10-8-9-11-13-15-42(69)55-35-23-33(62)26-54-50(73)46-38(65)18-19-59(46)52(75)45(40(67)25-41(53)68)58-49(72)44(39(66)22-31-16-17-37(64)32(7-2)21-31)57-48(71)36-24-34(63)27-60(36)51(74)43(30(5)61)56-47(35)70/h16-17,21,28-30,33-36,38-40,43-46,61-67H,6-15,18-20,22-27H2,1-5H3,(H2,53,68)(H,54,73)(H,55,69)(H,56,70)(H,57,71)(H,58,72)/t28?,29?,30-,33-,34-,35-,36+,38+,39+,40+,43+,44+,45+,46+/m1/s1
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n/an/a 260n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.


Bioorg Med Chem Lett 7: 2879-2884 (1997)


Article DOI: 10.1016/S0960-894X(97)10107-X
BindingDB Entry DOI: 10.7270/Q2D79BDP
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50290799
PNG
(CHEMBL405180 | Pneumocandin analogue)
Show SMILES CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)CCN2C(=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)Cc1ccc(O)c(CC\C=C/C(=O)OC)c1)[C@@H](O)CC(N)=O
Show InChI InChI=1S/C56H88N8O17/c1-6-31(2)23-32(3)15-11-9-7-8-10-12-17-45(73)59-38-26-36(66)29-58-54(78)50-41(69)21-22-63(50)56(80)49(43(71)28-44(57)72)62-53(77)48(42(70)25-34-19-20-40(68)35(24-34)16-13-14-18-46(74)81-5)61-52(76)39-27-37(67)30-64(39)55(79)47(33(4)65)60-51(38)75/h14,18-20,24,31-33,36-39,41-43,47-50,65-71H,6-13,15-17,21-23,25-30H2,1-5H3,(H2,57,72)(H,58,78)(H,59,73)(H,60,75)(H,61,76)(H,62,77)/b18-14-/t31?,32?,33-,36-,37-,38-,39+,41+,42+,43+,47+,48+,49+,50+/m1/s1
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n/an/a 450n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.


Bioorg Med Chem Lett 7: 2879-2884 (1997)


Article DOI: 10.1016/S0960-894X(97)10107-X
BindingDB Entry DOI: 10.7270/Q2D79BDP
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50290790
PNG
(CHEMBL263952 | Pneumocandin analogue)
Show SMILES CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)CCN2C(=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)Cc1ccc(O)c(CC\C=C\C(=O)OC)c1)[C@@H](O)CC(N)=O
Show InChI InChI=1S/C56H88N8O17/c1-6-31(2)23-32(3)15-11-9-7-8-10-12-17-45(73)59-38-26-36(66)29-58-54(78)50-41(69)21-22-63(50)56(80)49(43(71)28-44(57)72)62-53(77)48(42(70)25-34-19-20-40(68)35(24-34)16-13-14-18-46(74)81-5)61-52(76)39-27-37(67)30-64(39)55(79)47(33(4)65)60-51(38)75/h14,18-20,24,31-33,36-39,41-43,47-50,65-71H,6-13,15-17,21-23,25-30H2,1-5H3,(H2,57,72)(H,58,78)(H,59,73)(H,60,75)(H,61,76)(H,62,77)/b18-14+/t31?,32?,33-,36-,37-,38-,39+,41+,42+,43+,47+,48+,49+,50+/m1/s1
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n/an/a 550n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.


Bioorg Med Chem Lett 7: 2879-2884 (1997)


Article DOI: 10.1016/S0960-894X(97)10107-X
BindingDB Entry DOI: 10.7270/Q2D79BDP
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50290779
PNG
(CHEMBL264601 | Pneumocandin analogue)
Show SMILES CCCc1cc(C[C@H](O)[C@@H]2NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)[C@@H](C[C@@H](O)CNC(=O)[C@@H]3[C@@H](O)CCN3C(=O)[C@@H](NC2=O)[C@@H](O)CC(N)=O)NC(=O)CCCCCCCCC(C)CC(C)CC)[C@@H](C)O)ccc1O
Show InChI InChI=1S/C53H86N8O15/c1-6-14-33-22-32(17-18-38(33)65)23-40(67)45-50(73)59-46(41(68)26-42(54)69)53(76)60-20-19-39(66)47(60)51(74)55-27-34(63)24-36(56-43(70)16-13-11-9-8-10-12-15-30(4)21-29(3)7-2)48(71)57-44(31(5)62)52(75)61-28-35(64)25-37(61)49(72)58-45/h17-18,22,29-31,34-37,39-41,44-47,62-68H,6-16,19-21,23-28H2,1-5H3,(H2,54,69)(H,55,74)(H,56,70)(H,57,71)(H,58,72)(H,59,73)/t29?,30?,31-,34-,35-,36-,37+,39+,40+,41+,44+,45+,46+,47+/m1/s1
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n/an/a 600n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.


Bioorg Med Chem Lett 7: 2879-2884 (1997)


Article DOI: 10.1016/S0960-894X(97)10107-X
BindingDB Entry DOI: 10.7270/Q2D79BDP
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50290786
PNG
(CHEMBL406668 | Pneumocandin analogue)
Show SMILES CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=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)c(NC(=O)CS)c1)[C@@H](O)CC(N)=O
Show InChI InChI=1S/C52H83N9O18S/c1-5-25(2)18-26(3)12-10-8-6-7-9-11-13-38(69)55-31-21-36(67)48(75)59-50(77)43-34(65)16-17-60(43)52(79)41(35(66)22-37(53)68)57-49(76)42(45(72)44(71)28-14-15-33(64)30(19-28)54-39(70)24-80)58-47(74)32-20-29(63)23-61(32)51(78)40(27(4)62)56-46(31)73/h14-15,19,25-27,29,31-32,34-36,40-45,48,62-67,71-72,75,80H,5-13,16-18,20-24H2,1-4H3,(H2,53,68)(H,54,70)(H,55,69)(H,56,73)(H,57,76)(H,58,74)(H,59,77)/t25?,26?,27-,29-,31-,32+,34+,35+,36-,40+,41+,42+,43+,44-,45-,48-/m1/s1
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n/an/a 800n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.


Bioorg Med Chem Lett 7: 2879-2884 (1997)


Article DOI: 10.1016/S0960-894X(97)10107-X
BindingDB Entry DOI: 10.7270/Q2D79BDP
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50290800
PNG
(CHEMBL262998 | Pneumocandin analogue)
Show SMILES CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=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)c(c1)[N+]([O-])=O)[C@@H](O)CC(N)=O
Show InChI InChI=1S/C50H79N9O19/c1-5-24(2)18-25(3)12-10-8-6-7-9-11-13-37(67)52-29-21-35(65)46(72)56-48(74)41-33(63)16-17-57(41)50(76)39(34(64)22-36(51)66)54-47(73)40(43(69)42(68)27-14-15-32(62)30(19-27)59(77)78)55-45(71)31-20-28(61)23-58(31)49(75)38(26(4)60)53-44(29)70/h14-15,19,24-26,28-29,31,33-35,38-43,46,60-65,68-69,72H,5-13,16-18,20-23H2,1-4H3,(H2,51,66)(H,52,67)(H,53,70)(H,54,73)(H,55,71)(H,56,74)/t24?,25?,26-,28-,29-,31+,33+,34+,35-,38+,39+,40+,41+,42-,43-,46-/m1/s1
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n/an/a 2.90E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.


Bioorg Med Chem Lett 7: 2879-2884 (1997)


Article DOI: 10.1016/S0960-894X(97)10107-X
BindingDB Entry DOI: 10.7270/Q2D79BDP
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50290794
PNG
(CHEMBL268666 | Pneumocandin analogue)
Show SMILES CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)CCN2C(=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)Cc1ccc(O)c(c1)C(=O)OC)[C@@H](O)CC(N)=O
Show InChI InChI=1S/C52H82N8O17/c1-6-27(2)19-28(3)13-11-9-7-8-10-12-14-41(69)55-34-22-31(62)25-54-49(73)45-37(65)17-18-59(45)51(75)44(39(67)24-40(53)68)58-48(72)43(38(66)21-30-15-16-36(64)33(20-30)52(76)77-5)57-47(71)35-23-32(63)26-60(35)50(74)42(29(4)61)56-46(34)70/h15-16,20,27-29,31-32,34-35,37-39,42-45,61-67H,6-14,17-19,21-26H2,1-5H3,(H2,53,68)(H,54,73)(H,55,69)(H,56,70)(H,57,71)(H,58,72)/t27?,28?,29-,31-,32-,34-,35+,37+,38+,39+,42+,43+,44+,45+/m1/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.


Bioorg Med Chem Lett 7: 2879-2884 (1997)


Article DOI: 10.1016/S0960-894X(97)10107-X
BindingDB Entry DOI: 10.7270/Q2D79BDP
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50290795
PNG
(CHEMBL261821 | Pneumocandin analogue)
Show SMILES CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)CCN2C(=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)Cc1ccc(O)c(c1)[N+]([O-])=O)[C@@H](O)CC(N)=O
Show InChI InChI=1S/C50H79N9O17/c1-5-26(2)18-27(3)12-10-8-6-7-9-11-13-40(68)53-32-21-30(61)24-52-48(72)44-36(64)16-17-57(44)50(74)43(38(66)23-39(51)67)56-47(71)42(37(65)20-29-14-15-35(63)33(19-29)59(75)76)55-46(70)34-22-31(62)25-58(34)49(73)41(28(4)60)54-45(32)69/h14-15,19,26-28,30-32,34,36-38,41-44,60-66H,5-13,16-18,20-25H2,1-4H3,(H2,51,67)(H,52,72)(H,53,68)(H,54,69)(H,55,70)(H,56,71)/t26?,27?,28-,30-,31-,32-,34+,36+,37+,38+,41+,42+,43+,44+/m1/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.


Bioorg Med Chem Lett 7: 2879-2884 (1997)


Article DOI: 10.1016/S0960-894X(97)10107-X
BindingDB Entry DOI: 10.7270/Q2D79BDP
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50290802
PNG
(CHEMBL385431 | Pneumocandin analogue)
Show SMILES CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)CCN2C(=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)Cc1ccc(O)c(C=O)c1)[C@@H](O)CC(N)=O
Show InChI InChI=1S/C51H80N8O16/c1-5-27(2)18-28(3)12-10-8-6-7-9-11-13-41(69)54-34-21-32(62)24-53-49(73)45-37(65)16-17-58(45)51(75)44(39(67)23-40(52)68)57-48(72)43(38(66)20-30-14-15-36(64)31(19-30)26-60)56-47(71)35-22-33(63)25-59(35)50(74)42(29(4)61)55-46(34)70/h14-15,19,26-29,32-35,37-39,42-45,61-67H,5-13,16-18,20-25H2,1-4H3,(H2,52,68)(H,53,73)(H,54,69)(H,55,70)(H,56,71)(H,57,72)/t27?,28?,29-,32-,33-,34-,35+,37+,38+,39+,42+,43+,44+,45+/m1/s1
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n/an/a>5.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.


Bioorg Med Chem Lett 7: 2879-2884 (1997)


Article DOI: 10.1016/S0960-894X(97)10107-X
BindingDB Entry DOI: 10.7270/Q2D79BDP
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50290787
PNG
(CHEMBL407083 | Pneumocandin analogue)
Show SMILES CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=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)c1cc(I)c(O)c(I)c1)[C@@H](O)CC(N)=O
Show InChI InChI=1S/C50H78I2N8O17/c1-5-23(2)16-24(3)12-10-8-6-7-9-11-13-36(67)54-30-20-34(65)46(73)58-48(75)40-32(63)14-15-59(40)50(77)38(33(64)21-35(53)66)56-47(74)39(43(70)41(68)26-17-28(51)42(69)29(52)18-26)57-45(72)31-19-27(62)22-60(31)49(76)37(25(4)61)55-44(30)71/h17-18,23-25,27,30-34,37-41,43,46,61-65,68-70,73H,5-16,19-22H2,1-4H3,(H2,53,66)(H,54,67)(H,55,71)(H,56,74)(H,57,72)(H,58,75)/t23?,24?,25-,27-,30-,31+,32+,33+,34-,37+,38+,39+,40+,41-,43-,46-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.


Bioorg Med Chem Lett 7: 2879-2884 (1997)


Article DOI: 10.1016/S0960-894X(97)10107-X
BindingDB Entry DOI: 10.7270/Q2D79BDP
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%