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Compile Data Set for Download or QSAR

Found 71 hits with Last Name = 'douglas' and Initial = 'c'   
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


(Candida albicans (Yeast))		BDBM50285488
PNG
(1N-[23-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-20...)
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)CCN(C)C
Show InChI InChI=1S/C52H86N8O16/c1-7-28(2)24-29(3)14-12-10-8-9-11-13-15-39(67)53-34-26-38(66)48(72)57-50(74)43-37(65)21-23-59(43)52(76)41(36(64)20-22-58(5)6)55-49(73)42(45(69)44(68)31-16-18-32(62)19-17-31)56-47(71)35-25-33(63)27-60(35)51(75)40(30(4)61)54-46(34)70/h16-19,28-30,33-38,40-45,48,61-66,68-69,72H,7-15,20-27H2,1-6H3,(H,53,67)(H,54,70)(H,55,73)(H,56,71)(H,57,74)/t28?,29?,30-,33-,34+,35+,36-,37+,38-,40+,41+,42+,43+,44+,45+,48-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of Beta-1,3-glucan synthase using a crude membrane of Candida albicans (MY 1208).

Bioorg Med Chem Lett 5: 2357-2362 (1995)


Article DOI: 10.1016/0960-894X(95)00407-K
BindingDB Entry DOI: 10.7270/Q29886Z7
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase


(Candida albicans (Yeast))		BDBM50285491
PNG
(10,12-Dimethyl-tetradecanoic acid [6-[1,2-dihydrox...)
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)CCNC(N)=N
Show InChI InChI=1S/C51H84N10O16/c1-5-26(2)22-27(3)12-10-8-6-7-9-11-13-37(68)55-32-24-36(67)46(73)59-48(75)41-35(66)19-21-60(41)50(77)39(34(65)18-20-54-51(52)53)57-47(74)40(43(70)42(69)29-14-16-30(63)17-15-29)58-45(72)33-23-31(64)25-61(33)49(76)38(28(4)62)56-44(32)71/h14-17,26-28,31-36,38-43,46,62-67,69-70,73H,5-13,18-25H2,1-4H3,(H,55,68)(H,56,71)(H,57,74)(H,58,72)(H,59,75)(H4,52,53,54)/t26?,27?,28-,31-,32+,33+,34-,35+,36-,38+,39+,40+,41+,42+,43+,46-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of Beta-1,3-glucan synthase using a crude membrane of Candida albicans (MY 1208).

Bioorg Med Chem Lett 5: 2357-2362 (1995)


Article DOI: 10.1016/0960-894X(95)00407-K
BindingDB Entry DOI: 10.7270/Q29886Z7
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase


(Candida albicans (Yeast))		BDBM50285479
PNG
(10,12-Dimethyl-tetradecanoic acid [6-[1,2-dihydrox...)
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)CCNC
Show InChI InChI=1S/C51H84N8O16/c1-6-27(2)23-28(3)13-11-9-7-8-10-12-14-38(66)53-33-25-37(65)47(71)57-49(73)42-36(64)20-22-58(42)51(75)40(35(63)19-21-52-5)55-48(72)41(44(68)43(67)30-15-17-31(61)18-16-30)56-46(70)34-24-32(62)26-59(34)50(74)39(29(4)60)54-45(33)69/h15-18,27-29,32-37,39-44,47,52,60-65,67-68,71H,6-14,19-26H2,1-5H3,(H,53,66)(H,54,69)(H,55,72)(H,56,70)(H,57,73)/t27?,28?,29-,32-,33+,34+,35-,36+,37-,39+,40+,41+,42+,43+,44+,47-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of Beta-1,3-glucan synthase using a crude membrane of Candida albicans (MY 1208).

Bioorg Med Chem Lett 5: 2357-2362 (1995)


Article DOI: 10.1016/0960-894X(95)00407-K
BindingDB Entry DOI: 10.7270/Q29886Z7
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase


(Candida albicans (Yeast))		BDBM50285475
PNG
(1N-[23-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-20...)
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+](C)(C)C
Show InChI InChI=1S/C53H88N8O16/c1-8-29(2)25-30(3)15-13-11-9-10-12-14-16-40(68)54-35-27-39(67)49(73)58-51(75)44-38(66)21-23-59(44)53(77)42(37(65)22-24-61(5,6)7)56-50(74)43(46(70)45(69)32-17-19-33(63)20-18-32)57-48(72)36-26-34(64)28-60(36)52(76)41(31(4)62)55-47(35)71/h17-20,29-31,34-39,41-46,49,62,64-67,69-70,73H,8-16,21-28H2,1-7H3,(H5-,54,55,56,57,58,63,68,71,72,74,75)/p+1/t29?,30?,31-,34-,35+,36+,37-,38+,39-,41+,42+,43+,44+,45+,46+,49-/m1/s1
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n/an/a 9n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of Beta-1,3-glucan synthase using a crude membrane of Candida albicans (MY 1208).

Bioorg Med Chem Lett 5: 2357-2362 (1995)


Article DOI: 10.1016/0960-894X(95)00407-K
BindingDB Entry DOI: 10.7270/Q29886Z7
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase


(Candida albicans (Yeast))		BDBM50285481
PNG
(10,12-Dimethyl-tetradecanoic acid {3-(3-amino-1-hy...)
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)CCN
Show InChI InChI=1S/C50H82N8O14/c1-5-28(2)22-29(3)12-10-8-6-7-9-11-13-40(66)53-35-24-33(61)26-52-48(70)44-38(64)19-21-57(44)50(72)43(37(63)18-20-51)56-47(69)42(39(65)23-31-14-16-32(60)17-15-31)55-46(68)36-25-34(62)27-58(36)49(71)41(30(4)59)54-45(35)67/h14-17,28-30,33-39,41-44,59-65H,5-13,18-27,51H2,1-4H3,(H,52,70)(H,53,66)(H,54,67)(H,55,68)(H,56,69)/t28?,29?,30-,33-,34-,35+,36+,37-,38+,39-,41+,42+,43+,44+/m1/s1
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n/an/a 10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of Beta-1,3-glucan synthase using a crude membrane of Candida albicans (MY 1208).

Bioorg Med Chem Lett 5: 2357-2362 (1995)


Article DOI: 10.1016/0960-894X(95)00407-K
BindingDB Entry DOI: 10.7270/Q29886Z7
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase


(Candida albicans (Yeast))		BDBM50043898
PNG
(10,12-Dimethyl-tetradecanoic acid [3-(3-amino-1-hy...)
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)CCN
Show InChI InChI=1S/C50H82N8O16/c1-5-26(2)22-27(3)12-10-8-6-7-9-11-13-37(65)52-32-24-36(64)46(70)56-48(72)41-35(63)19-21-57(41)50(74)39(34(62)18-20-51)54-47(71)40(43(67)42(66)29-14-16-30(60)17-15-29)55-45(69)33-23-31(61)25-58(33)49(73)38(28(4)59)53-44(32)68/h14-17,26-28,31-36,38-43,46,59-64,66-67,70H,5-13,18-25,51H2,1-4H3,(H,52,65)(H,53,68)(H,54,71)(H,55,69)(H,56,72)/t26?,27?,28-,31-,32+,33+,34-,35+,36-,38+,39+,40+,41+,42+,43+,46-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of Beta-1,3-glucan synthase using a crude membrane of Candida albicans (MY 1208).

Bioorg Med Chem Lett 5: 2357-2362 (1995)


Article DOI: 10.1016/0960-894X(95)00407-K
BindingDB Entry DOI: 10.7270/Q29886Z7
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8509
PNG
((2R)-2-[(4-fluoro-3-methylbenzene)sulfonamido]-4-(...)
Show SMILES Cc1cc(ccc1F)S(=O)(=O)N[C@H](CCNC(=O)C[NH3+])C(=O)NO |r|
Show InChI InChI=1S/C13H19FN4O5S/c1-8-6-9(2-3-10(8)14)24(22,23)18-11(13(20)17-21)4-5-16-12(19)7-15/h2-3,6,11,18,21H,4-5,7,15H2,1H3,(H,16,19)(H,17,20)/p+1/t11-/m1/s1
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n/an/a 37n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
The assay was performed in a 96-well plate, each well contained substrate peptide, LF, and the test compound. The C-terminally fluorophore of substra...

Bioorg Med Chem Lett 16: 964-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q2K35RV4
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase


(Candida albicans (Yeast))		BDBM50285478
PNG
(1N-{20-[2-(6-aminohexylcarbamoyl)-1-hydroxyethyl]-...)
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(=O)NCCCCCCN
Show InChI InChI=1S/C56H93N9O15/c1-5-33(2)26-34(3)16-12-8-6-7-9-13-17-45(73)60-40-28-38(68)31-59-54(78)50-42(70)22-25-64(50)56(80)49(44(72)30-46(74)58-24-15-11-10-14-23-57)63-53(77)48(43(71)27-36-18-20-37(67)21-19-36)62-52(76)41-29-39(69)32-65(41)55(79)47(35(4)66)61-51(40)75/h18-21,33-35,38-44,47-50,66-72H,5-17,22-32,57H2,1-4H3,(H,58,74)(H,59,78)(H,60,73)(H,61,75)(H,62,76)(H,63,77)/t33?,34?,35-,38-,39-,40+,41+,42+,43-,44-,47+,48+,49+,50+/m1/s1
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n/an/a 38n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of Beta-1,3-glucan synthase using a crude membrane of Candida albicans (MY 1208).

Bioorg Med Chem Lett 5: 2357-2362 (1995)


Article DOI: 10.1016/0960-894X(95)00407-K
BindingDB Entry DOI: 10.7270/Q29886Z7
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8513
PNG
((2R)-5-[(aminiumylmethanimidoyl)amino]-2-[(4-fluor...)
Show SMILES Cc1cc(ccc1F)S(=O)(=O)N[C@H](CCCN=C(N)[NH3+])C(=O)NO |r,w:16.16|
Show InChI InChI=1S/C13H20FN5O4S/c1-8-7-9(4-5-10(8)14)24(22,23)19-11(12(20)18-21)3-2-6-17-13(15)16/h4-5,7,11,19,21H,2-3,6H2,1H3,(H,18,20)(H4,15,16,17)/p+1/t11-/m1/s1
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n/an/a 40n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
The assay was performed in a 96-well plate, each well contained substrate peptide, LF, and the test compound. The C-terminally fluorophore of substra...

Bioorg Med Chem Lett 16: 964-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q2K35RV4
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8501
PNG
((2R)-2-cyclohexyl-2-[(4-fluoro-3-methylbenzene)sul...)
Show SMILES Cc1cc(ccc1F)S(=O)(=O)N[C@H](C1CCCCC1)C(=O)NO |r|
Show InChI InChI=1S/C15H21FN2O4S/c1-10-9-12(7-8-13(10)16)23(21,22)18-14(15(19)17-20)11-5-3-2-4-6-11/h7-9,11,14,18,20H,2-6H2,1H3,(H,17,19)/t14-/m1/s1
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n/an/a 42n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
The assay was performed in a 96-well plate, each well contained substrate peptide, LF, and the test compound. The C-terminally fluorophore of substra...

Bioorg Med Chem Lett 16: 964-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q2K35RV4
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8512
PNG
((2R)-3-(2-aminiumylethoxy)-2-[(4-fluoro-3-methylbe...)
Show SMILES Cc1cc(ccc1F)S(=O)(=O)N[C@H](COCC[NH3+])C(=O)NO |r|
Show InChI InChI=1S/C12H18FN3O5S/c1-8-6-9(2-3-10(8)13)22(19,20)16-11(12(17)15-18)7-21-5-4-14/h2-3,6,11,16,18H,4-5,7,14H2,1H3,(H,15,17)/p+1/t11-/m1/s1
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n/an/a 48n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
The assay was performed in a 96-well plate, each well contained substrate peptide, LF, and the test compound. The C-terminally fluorophore of substra...

Bioorg Med Chem Lett 16: 964-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q2K35RV4
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8502
PNG
((2R)-2-[(4-fluoro-3-methylbenzene)sulfonamido]-N-h...)
Show SMILES Cc1cc(ccc1F)S(=O)(=O)N[C@@H](C(=O)NO)c1ccccc1 |r|
Show InChI InChI=1S/C15H15FN2O4S/c1-10-9-12(7-8-13(10)16)23(21,22)18-14(15(19)17-20)11-5-3-2-4-6-11/h2-9,14,18,20H,1H3,(H,17,19)/t14-/m1/s1
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n/an/a 50n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
The assay was performed in a 96-well plate, each well contained substrate peptide, LF, and the test compound. The C-terminally fluorophore of substra...

Bioorg Med Chem Lett 16: 964-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q2K35RV4
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8507
PNG
((2R)-3-cyclopropyl-2-[(4-fluoro-3-methylbenzene)su...)
Show SMILES Cc1cc(ccc1F)S(=O)(=O)N[C@H](CC1CC1)C(=O)NO |r|
Show InChI InChI=1S/C13H17FN2O4S/c1-8-6-10(4-5-11(8)14)21(19,20)16-12(13(17)15-18)7-9-2-3-9/h4-6,9,12,16,18H,2-3,7H2,1H3,(H,15,17)/t12-/m1/s1
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n/an/a 51n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
The assay was performed in a 96-well plate, each well contained substrate peptide, LF, and the test compound. The C-terminally fluorophore of substra...

Bioorg Med Chem Lett 16: 964-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q2K35RV4
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8503
PNG
((2R)-2-[(4-fluoro-3-methylbenzene)sulfonamido]-N-h...)
Show SMILES Cc1cc(ccc1F)S(=O)(=O)N[C@H](C1CCOCC1)C(=O)NO |r|
Show InChI InChI=1S/C14H19FN2O5S/c1-9-8-11(2-3-12(9)15)23(20,21)17-13(14(18)16-19)10-4-6-22-7-5-10/h2-3,8,10,13,17,19H,4-7H2,1H3,(H,16,18)/t13-/m1/s1
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n/an/a 54n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
The assay was performed in a 96-well plate, each well contained substrate peptide, LF, and the test compound. The C-terminally fluorophore of substra...

Bioorg Med Chem Lett 16: 964-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q2K35RV4
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Lethal factor


(Bacillus anthracis)		BDBM8511
PNG
((2R)-2-[(4-fluoro-3-methylbenzene)sulfonamido]-4-(...)
Show SMILES Cc1cc(ccc1F)S(=O)(=O)N[C@H](CCNC(=O)C(C)(C)[NH3+])C(=O)NO |r|
Show InChI InChI=1S/C15H23FN4O5S/c1-9-8-10(4-5-11(9)16)26(24,25)20-12(13(21)19-23)6-7-18-14(22)15(2,3)17/h4-5,8,12,20,23H,6-7,17H2,1-3H3,(H,18,22)(H,19,21)/p+1/t12-/m1/s1
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n/an/a 57n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
The assay was performed in a 96-well plate, each well contained substrate peptide, LF, and the test compound. The C-terminally fluorophore of substra...

Bioorg Med Chem Lett 16: 964-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q2K35RV4
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8510
PNG
((2R)-2-[(4-fluoro-3-methylbenzene)sulfonamido]-4-[...)
Show SMILES C[C@H]([NH3+])C(=O)NCC[C@@H](NS(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO |r|
Show InChI InChI=1S/C14H21FN4O5S/c1-8-7-10(3-4-11(8)15)25(23,24)19-12(14(21)18-22)5-6-17-13(20)9(2)16/h3-4,7,9,12,19,22H,5-6,16H2,1-2H3,(H,17,20)(H,18,21)/p+1/t9-,12+/m0/s1
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n/an/a 59n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
The assay was performed in a 96-well plate, each well contained substrate peptide, LF, and the test compound. The C-terminally fluorophore of substra...

Bioorg Med Chem Lett 16: 964-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q2K35RV4
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8500
PNG
((2R)-2-cyclopentyl-2-[(4-fluoro-3-methylbenzene)su...)
Show SMILES Cc1cc(ccc1F)S(=O)(=O)N[C@H](C1CCCC1)C(=O)NO |r|
Show InChI InChI=1S/C14H19FN2O4S/c1-9-8-11(6-7-12(9)15)22(20,21)17-13(14(18)16-19)10-4-2-3-5-10/h6-8,10,13,17,19H,2-5H2,1H3,(H,16,18)/t13-/m1/s1
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n/an/a 64n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
The assay was performed in a 96-well plate, each well contained substrate peptide, LF, and the test compound. The C-terminally fluorophore of substra...

Bioorg Med Chem Lett 16: 964-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q2K35RV4
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8508
PNG
((2R,3S)-3-cyclopropyl-2-[(4-fluoro-3-methylbenzene...)
Show SMILES C[C@H]([C@@H](NS(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO)C1CC1 |r|
Show InChI InChI=1S/C14H19FN2O4S/c1-8-7-11(5-6-12(8)15)22(20,21)17-13(14(18)16-19)9(2)10-3-4-10/h5-7,9-10,13,17,19H,3-4H2,1-2H3,(H,16,18)/t9-,13+/m0/s1
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n/an/a 65n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
The assay was performed in a 96-well plate, each well contained substrate peptide, LF, and the test compound. The C-terminally fluorophore of substra...

Bioorg Med Chem Lett 16: 964-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q2K35RV4
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8506
PNG
((2R)-2-[(4-fluoro-3-methylbenzene)sulfonamido]-N-h...)
Show SMILES CC[C@@H](C)[C@@H](NS(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO |r|
Show InChI InChI=1S/C13H19FN2O4S/c1-4-8(2)12(13(17)15-18)16-21(19,20)10-5-6-11(14)9(3)7-10/h5-8,12,16,18H,4H2,1-3H3,(H,15,17)/t8-,12-/m1/s1
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n/an/a 67n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
The assay was performed in a 96-well plate, each well contained substrate peptide, LF, and the test compound. The C-terminally fluorophore of substra...

Bioorg Med Chem Lett 16: 964-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q2K35RV4
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8505
PNG
((2R,3S)-2-[(4-fluoro-3-methylbenzene)sulfonamido]-...)
Show SMILES CC[C@H](C)[C@@H](NS(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO |r|
Show InChI InChI=1S/C13H19FN2O4S/c1-4-8(2)12(13(17)15-18)16-21(19,20)10-5-6-11(14)9(3)7-10/h5-8,12,16,18H,4H2,1-3H3,(H,15,17)/t8-,12+/m0/s1
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n/an/a 67n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
The assay was performed in a 96-well plate, each well contained substrate peptide, LF, and the test compound. The C-terminally fluorophore of substra...

Bioorg Med Chem Lett 16: 964-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q2K35RV4
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase


(Candida albicans (Yeast))		BDBM50285493
PNG
(10,12-Dimethyl-tetradecanoic acid {3-(2-carbamoyl-...)
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
Tested for inhibition of Beta-1,3-glucan synthase using a crude membrane of Candida albicans (MY 1208).

Bioorg Med Chem Lett 5: 2357-2362 (1995)


Article DOI: 10.1016/0960-894X(95)00407-K
BindingDB Entry DOI: 10.7270/Q29886Z7
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8496
PNG
((2R)-2-[(4-fluoro-3-methylbenzene)sulfonamido]-N-h...)
Show SMILES CCCC[C@@H](NS(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO |r|
Show InChI InChI=1S/C13H19FN2O4S/c1-3-4-5-12(13(17)15-18)16-21(19,20)10-6-7-11(14)9(2)8-10/h6-8,12,16,18H,3-5H2,1-2H3,(H,15,17)/t12-/m1/s1
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n/an/a 70n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
The assay was performed in a 96-well plate, each well contained substrate peptide, LF, and the test compound. The C-terminally fluorophore of substra...

Bioorg Med Chem Lett 16: 964-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q2K35RV4
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase


(Candida albicans (Yeast))		BDBM50043897
PNG
(10,12-Dimethyl-tetradecanoic acid [3-(2-carbamoyl-...)
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
Tested for inhibition of Beta-1,3-glucan synthase using a crude membrane of Candida albicans (MY 1208).

Bioorg Med Chem Lett 5: 2357-2362 (1995)


Article DOI: 10.1016/0960-894X(95)00407-K
BindingDB Entry DOI: 10.7270/Q29886Z7
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8514
PNG
(4-[(3R)-3-[(4-fluoro-3-methylbenzene)sulfonamido]-...)
Show SMILES Cc1cc(ccc1F)S(=O)(=O)N[C@H](CCc1c[nH]c[nH+]1)C(=O)NO |r|
Show InChI InChI=1S/C14H17FN4O4S/c1-9-6-11(3-4-12(9)15)24(22,23)19-13(14(20)18-21)5-2-10-7-16-8-17-10/h3-4,6-8,13,19,21H,2,5H2,1H3,(H,16,17)(H,18,20)/p+1/t13-/m1/s1
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n/an/a 75n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
The assay was performed in a 96-well plate, each well contained substrate peptide, LF, and the test compound. The C-terminally fluorophore of substra...

Bioorg Med Chem Lett 16: 964-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q2K35RV4
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase


(Candida albicans (Yeast))		BDBM50285476
PNG
(10,12-Dimethyl-tetradecanoic acid {11,20,25-trihyd...)
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(=O)NO
Show InChI InChI=1S/C50H80N8O16/c1-5-27(2)20-28(3)12-10-8-6-7-9-11-13-39(66)52-34-22-32(61)25-51-48(71)44-36(63)18-19-57(44)50(73)43(38(65)24-40(67)56-74)55-47(70)42(37(64)21-30-14-16-31(60)17-15-30)54-46(69)35-23-33(62)26-58(35)49(72)41(29(4)59)53-45(34)68/h14-17,27-29,32-38,41-44,59-65,74H,5-13,18-26H2,1-4H3,(H,51,71)(H,52,66)(H,53,68)(H,54,69)(H,55,70)(H,56,67)/t27?,28?,29-,32-,33-,34+,35+,36+,37-,38-,41+,42+,43+,44+/m1/s1
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n/an/a 80n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of Beta-1,3-glucan synthase using a crude membrane of Candida albicans (MY 1208).

Bioorg Med Chem Lett 5: 2357-2362 (1995)


Article DOI: 10.1016/0960-894X(95)00407-K
BindingDB Entry DOI: 10.7270/Q29886Z7
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8495
PNG
((2R)-2-[(4-fluoro-3-methylbenzene)sulfonamido]-N-h...)
Show SMILES CC[C@@H](NS(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO |r|
Show InChI InChI=1S/C11H15FN2O4S/c1-3-10(11(15)13-16)14-19(17,18)8-4-5-9(12)7(2)6-8/h4-6,10,14,16H,3H2,1-2H3,(H,13,15)/t10-/m1/s1
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n/an/a 100n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
The assay was performed in a 96-well plate, each well contained substrate peptide, LF, and the test compound. The C-terminally fluorophore of substra...

Bioorg Med Chem Lett 16: 964-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q2K35RV4
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase


(Candida albicans (Yeast))		BDBM50285489
PNG
(10,12-Dimethyl-tetradecanoic acid [3-(2-cyano-1-hy...)
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
Show InChI InChI=1S/C50H78N8O16/c1-5-26(2)22-27(3)12-10-8-6-7-9-11-13-37(65)52-32-24-36(64)46(70)56-48(72)41-35(63)19-21-57(41)50(74)39(34(62)18-20-51)54-47(71)40(43(67)42(66)29-14-16-30(60)17-15-29)55-45(69)33-23-31(61)25-58(33)49(73)38(28(4)59)53-44(32)68/h14-17,26-28,31-36,38-43,46,59-64,66-67,70H,5-13,18-19,21-25H2,1-4H3,(H,52,65)(H,53,68)(H,54,71)(H,55,69)(H,56,72)/t26?,27?,28-,31-,32+,33+,34-,35+,36-,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
Tested for inhibition of Beta-1,3-glucan synthase using a crude membrane of Candida albicans (MY 1208).

Bioorg Med Chem Lett 5: 2357-2362 (1995)


Article DOI: 10.1016/0960-894X(95)00407-K
BindingDB Entry DOI: 10.7270/Q29886Z7
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase


(Candida albicans (Yeast))		BDBM50285480
PNG
(10,12-Dimethyl-tetradecanoic acid {3-(2-cyano-1-hy...)
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
Show InChI InChI=1S/C50H78N8O14/c1-5-28(2)22-29(3)12-10-8-6-7-9-11-13-40(66)53-35-24-33(61)26-52-48(70)44-38(64)19-21-57(44)50(72)43(37(63)18-20-51)56-47(69)42(39(65)23-31-14-16-32(60)17-15-31)55-46(68)36-25-34(62)27-58(36)49(71)41(30(4)59)54-45(35)67/h14-17,28-30,33-39,41-44,59-65H,5-13,18-19,21-27H2,1-4H3,(H,52,70)(H,53,66)(H,54,67)(H,55,68)(H,56,69)/t28?,29?,30-,33-,34-,35+,36+,37-,38+,39-,41+,42+,43+,44+/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of Beta-1,3-glucan synthase using a crude membrane of Candida albicans (MY 1208).

Bioorg Med Chem Lett 5: 2357-2362 (1995)


Article DOI: 10.1016/0960-894X(95)00407-K
BindingDB Entry DOI: 10.7270/Q29886Z7
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase


(Candida albicans (Yeast))		BDBM50285490
PNG
(10,12-Dimethyl-tetradecanoic acid {3-(2-hydrazinoc...)
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(=O)NN
Show InChI InChI=1S/C50H81N9O15/c1-5-27(2)20-28(3)12-10-8-6-7-9-11-13-39(67)53-34-22-32(62)25-52-48(72)44-36(64)18-19-58(44)50(74)43(38(66)24-40(68)57-51)56-47(71)42(37(65)21-30-14-16-31(61)17-15-30)55-46(70)35-23-33(63)26-59(35)49(73)41(29(4)60)54-45(34)69/h14-17,27-29,32-38,41-44,60-66H,5-13,18-26,51H2,1-4H3,(H,52,72)(H,53,67)(H,54,69)(H,55,70)(H,56,71)(H,57,68)/t27?,28?,29-,32-,33-,34+,35+,36+,37-,38-,41+,42+,43+,44+/m1/s1
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n/an/a 110n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of Beta-1,3-glucan synthase using a crude membrane of Candida albicans (MY 1208).

Bioorg Med Chem Lett 5: 2357-2362 (1995)


Article DOI: 10.1016/0960-894X(95)00407-K
BindingDB Entry DOI: 10.7270/Q29886Z7
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8498
PNG
((2R)-2-cyclopropyl-2-[(4-fluoro-3-methylbenzene)su...)
Show SMILES Cc1cc(ccc1F)S(=O)(=O)N[C@H](C1CC1)C(=O)NO |r|
Show InChI InChI=1S/C12H15FN2O4S/c1-7-6-9(4-5-10(7)13)20(18,19)15-11(8-2-3-8)12(16)14-17/h4-6,8,11,15,17H,2-3H2,1H3,(H,14,16)/t11-/m1/s1
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n/an/a 120n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
The assay was performed in a 96-well plate, each well contained substrate peptide, LF, and the test compound. The C-terminally fluorophore of substra...

Bioorg Med Chem Lett 16: 964-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q2K35RV4
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8504
PNG
(2-[(4-fluoro-3-methylbenzene)sulfonamido]-N-hydrox...)
Show SMILES Cc1cc(ccc1F)S(=O)(=O)NC(C1CCOC1)C(=O)NO
Show InChI InChI=1S/C13H17FN2O5S/c1-8-6-10(2-3-11(8)14)22(19,20)16-12(13(17)15-18)9-4-5-21-7-9/h2-3,6,9,12,16,18H,4-5,7H2,1H3,(H,15,17)
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n/an/a 120n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
The assay was performed in a 96-well plate, each well contained substrate peptide, LF, and the test compound. The C-terminally fluorophore of substra...

Bioorg Med Chem Lett 16: 964-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q2K35RV4
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase


(Candida albicans (Yeast))		BDBM50285485
PNG
(10,12-Dimethyl-tetradecanoic acid [11,20,25-trihyd...)
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)=S
Show InChI InChI=1S/C50H80N8O14S/c1-5-27(2)20-28(3)12-10-8-6-7-9-11-13-40(66)53-34-22-32(61)25-52-48(70)44-36(63)18-19-57(44)50(72)43(38(65)24-39(51)73)56-47(69)42(37(64)21-30-14-16-31(60)17-15-30)55-46(68)35-23-33(62)26-58(35)49(71)41(29(4)59)54-45(34)67/h14-17,27-29,32-38,41-44,59-65H,5-13,18-26H2,1-4H3,(H2,51,73)(H,52,70)(H,53,66)(H,54,67)(H,55,68)(H,56,69)/t27?,28?,29-,32-,33-,34+,35+,36+,37-,38-,41+,42+,43+,44+/m1/s1
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n/an/a 120n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of Beta-1,3-glucan synthase using a crude membrane of Candida albicans (MY 1208).

Bioorg Med Chem Lett 5: 2357-2362 (1995)


Article DOI: 10.1016/0960-894X(95)00407-K
BindingDB Entry DOI: 10.7270/Q29886Z7
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8499
PNG
((2R)-2-cyclobutyl-2-[(4-fluoro-3-methylbenzene)sul...)
Show SMILES Cc1cc(ccc1F)S(=O)(=O)N[C@H](C1CCC1)C(=O)NO |r|
Show InChI InChI=1S/C13H17FN2O4S/c1-8-7-10(5-6-11(8)14)21(19,20)16-12(13(17)15-18)9-3-2-4-9/h5-7,9,12,16,18H,2-4H2,1H3,(H,15,17)/t12-/m1/s1
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n/an/a 130n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
The assay was performed in a 96-well plate, each well contained substrate peptide, LF, and the test compound. The C-terminally fluorophore of substra...

Bioorg Med Chem Lett 16: 964-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q2K35RV4
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8479
PNG
((2R)-2-[(4-fluoro-3-methylbenzene)sulfonamido]-N-h...)
Show SMILES CC(C)[C@@H](NS(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO |r|
Show InChI InChI=1S/C12H17FN2O4S/c1-7(2)11(12(16)14-17)15-20(18,19)9-4-5-10(13)8(3)6-9/h4-7,11,15,17H,1-3H3,(H,14,16)/t11-/m1/s1
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n/an/a 130n/an/an/an/a7.022



Merck Research Laboratories



Assay Description
The assay was performed in a 96-well plate, each well contained substrate peptide, LF, and the test compound. The C-terminally fluorophore of substra...

Bioorg Med Chem Lett 16: 964-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q2K35RV4
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8494
PNG
((2R)-2-[(4-fluoro-3-methylbenzene)sulfonamido]-N-h...)
Show SMILES C[C@@H](NS(=O)(=O)c1ccc(F)c(C)c1)C(=O)NO |r|
Show InChI InChI=1S/C10H13FN2O4S/c1-6-5-8(3-4-9(6)11)18(16,17)13-7(2)10(14)12-15/h3-5,7,13,15H,1-2H3,(H,12,14)/t7-/m1/s1
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n/an/a 130n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
The assay was performed in a 96-well plate, each well contained substrate peptide, LF, and the test compound. The C-terminally fluorophore of substra...

Bioorg Med Chem Lett 16: 964-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q2K35RV4
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
1,3-beta-glucan synthase


(Candida albicans (Yeast))		BDBM50285487
PNG
(3-{18-(10,12-Dimethyl-tetradecanoylamino)-11,20,25...)
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(=O)OC
Show InChI InChI=1S/C51H81N7O16/c1-6-28(2)21-29(3)13-11-9-7-8-10-12-14-40(66)53-35-23-33(61)26-52-49(71)45-37(63)19-20-57(45)51(73)44(39(65)25-41(67)74-5)56-48(70)43(38(64)22-31-15-17-32(60)18-16-31)55-47(69)36-24-34(62)27-58(36)50(72)42(30(4)59)54-46(35)68/h15-18,28-30,33-39,42-45,59-65H,6-14,19-27H2,1-5H3,(H,52,71)(H,53,66)(H,54,68)(H,55,69)(H,56,70)/t28?,29?,30-,33-,34-,35+,36+,37+,38-,39-,42+,43+,44+,45+/m1/s1
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n/an/a 180n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of Beta-1,3-glucan synthase using a crude membrane of Candida albicans (MY 1208).

Bioorg Med Chem Lett 5: 2357-2362 (1995)


Article DOI: 10.1016/0960-894X(95)00407-K
BindingDB Entry DOI: 10.7270/Q29886Z7
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase


(Candida albicans (Yeast))		BDBM50285484
PNG
(10,12-Dimethyl-tetradecanoic acid {3-(1,3-dihydrox...)
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)CCO
Show InChI InChI=1S/C50H81N7O15/c1-5-28(2)22-29(3)12-10-8-6-7-9-11-13-40(66)52-35-24-33(61)26-51-48(70)44-38(64)18-20-56(44)50(72)43(37(63)19-21-58)55-47(69)42(39(65)23-31-14-16-32(60)17-15-31)54-46(68)36-25-34(62)27-57(36)49(71)41(30(4)59)53-45(35)67/h14-17,28-30,33-39,41-44,58-65H,5-13,18-27H2,1-4H3,(H,51,70)(H,52,66)(H,53,67)(H,54,68)(H,55,69)/t28?,29?,30-,33-,34-,35+,36+,37-,38+,39-,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
Tested for inhibition of Beta-1,3-glucan synthase using a crude membrane of Candida albicans (MY 1208).

Bioorg Med Chem Lett 5: 2357-2362 (1995)


Article DOI: 10.1016/0960-894X(95)00407-K
BindingDB Entry DOI: 10.7270/Q29886Z7
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase


(Candida albicans (Yeast))		BDBM50285492
PNG
(1N-[20-[3-di(cyanomethyl)amino-1-hydroxypropyl]-23...)
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)CCN(CC#N)CC#N
Show InChI InChI=1S/C54H84N10O16/c1-5-30(2)26-31(3)12-10-8-6-7-9-11-13-41(71)57-36-28-40(70)50(76)61-52(78)45-39(69)19-23-63(45)54(80)43(38(68)18-22-62(24-20-55)25-21-56)59-51(77)44(47(73)46(72)33-14-16-34(66)17-15-33)60-49(75)37-27-35(67)29-64(37)53(79)42(32(4)65)58-48(36)74/h14-17,30-32,35-40,42-47,50,65-70,72-73,76H,5-13,18-19,22-29H2,1-4H3,(H,57,71)(H,58,74)(H,59,77)(H,60,75)(H,61,78)/t30?,31?,32-,35-,36+,37+,38-,39+,40-,42+,43+,44+,45+,46+,47+,50-/m1/s1
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n/an/a>200n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of Beta-1,3-glucan synthase using a crude membrane of Candida albicans (MY 1208).

Bioorg Med Chem Lett 5: 2357-2362 (1995)


Article DOI: 10.1016/0960-894X(95)00407-K
BindingDB Entry DOI: 10.7270/Q29886Z7
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase


(Candida albicans (Yeast))		BDBM50285486
PNG
(1N-{20-[2-(5-carboxymethylcarbamoyl)-1-hydroxyethy...)
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(=O)NCCCCCC(=O)OC
Show InChI InChI=1S/C57H92N8O17/c1-6-33(2)26-34(3)16-12-9-7-8-10-13-17-45(73)60-40-28-38(68)31-59-55(79)51-42(70)23-25-64(51)57(81)50(44(72)30-46(74)58-24-15-11-14-18-47(75)82-5)63-54(78)49(43(71)27-36-19-21-37(67)22-20-36)62-53(77)41-29-39(69)32-65(41)56(80)48(35(4)66)61-52(40)76/h19-22,33-35,38-44,48-51,66-72H,6-18,23-32H2,1-5H3,(H,58,74)(H,59,79)(H,60,73)(H,61,76)(H,62,77)(H,63,78)/t33?,34?,35-,38-,39-,40+,41+,42+,43-,44-,48+,49+,50+,51+/m1/s1
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n/an/a 250n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of Beta-1,3-glucan synthase using a crude membrane of Candida albicans (MY 1208).

Bioorg Med Chem Lett 5: 2357-2362 (1995)


Article DOI: 10.1016/0960-894X(95)00407-K
BindingDB Entry DOI: 10.7270/Q29886Z7
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8476
PNG
((2R)-2-[(4-fluorobenzene)sulfonamido]-N-hydroxy-3-...)
Show SMILES CC(C)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)NO |r|
Show InChI InChI=1S/C11H15FN2O4S/c1-7(2)10(11(15)13-16)14-19(17,18)9-5-3-8(12)4-6-9/h3-7,10,14,16H,1-2H3,(H,13,15)/t10-/m1/s1
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n/an/a 290n/an/an/an/a7.022



Merck Research Laboratories



Assay Description
The assay was performed in a 96-well plate, each well contained substrate peptide, LF, and the test compound. The C-terminally fluorophore of substra...

Bioorg Med Chem Lett 16: 964-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q2K35RV4
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8497
PNG
((2R)-2-[(4-fluoro-3-methylbenzene)sulfonamido]-N-h...)
Show SMILES Cc1cc(ccc1F)S(=O)(=O)N[C@@H](C(=O)NO)C(C)(C)C |r|
Show InChI InChI=1S/C13H19FN2O4S/c1-8-7-9(5-6-10(8)14)21(19,20)16-11(12(17)15-18)13(2,3)4/h5-7,11,16,18H,1-4H3,(H,15,17)/t11-/m0/s1
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n/an/a 300n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
The assay was performed in a 96-well plate, each well contained substrate peptide, LF, and the test compound. The C-terminally fluorophore of substra...

Bioorg Med Chem Lett 16: 964-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q2K35RV4
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase


(Candida albicans (Yeast))		BDBM50285483
PNG
(10,12-Dimethyl-tetradecanoic acid [3-(3-acetylamin...)
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)CCNC(C)=O
Show InChI InChI=1S/C52H84N8O17/c1-6-27(2)23-28(3)13-11-9-7-8-10-12-14-39(68)54-34-25-38(67)48(73)58-50(75)43-37(66)20-22-59(43)52(77)41(36(65)19-21-53-30(5)62)56-49(74)42(45(70)44(69)31-15-17-32(63)18-16-31)57-47(72)35-24-33(64)26-60(35)51(76)40(29(4)61)55-46(34)71/h15-18,27-29,33-38,40-45,48,61,63-67,69-70,73H,6-14,19-26H2,1-5H3,(H,53,62)(H,54,68)(H,55,71)(H,56,74)(H,57,72)(H,58,75)/t27?,28?,29-,33-,34+,35+,36-,37+,38-,40+,41+,42+,43+,44+,45+,48-/m1/s1
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n/an/a 300n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of Beta-1,3-glucan synthase using a crude membrane of Candida albicans (MY 1208).

Bioorg Med Chem Lett 5: 2357-2362 (1995)


Article DOI: 10.1016/0960-894X(95)00407-K
BindingDB Entry DOI: 10.7270/Q29886Z7
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8478
PNG
((2R)-N-hydroxy-3-methyl-2-[(3-methylbenzene)sulfon...)
Show SMILES CC(C)[C@@H](NS(=O)(=O)c1cccc(C)c1)C(=O)NO |r|
Show InChI InChI=1S/C12H18N2O4S/c1-8(2)11(12(15)13-16)14-19(17,18)10-6-4-5-9(3)7-10/h4-8,11,14,16H,1-3H3,(H,13,15)/t11-/m1/s1
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n/an/a 400n/an/an/an/a7.022



Merck Research Laboratories



Assay Description
The assay was performed in a 96-well plate, each well contained substrate peptide, LF, and the test compound. The C-terminally fluorophore of substra...

Bioorg Med Chem Lett 16: 964-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q2K35RV4
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase


(Candida albicans (Yeast))		BDBM50285482
PNG
(3-{18-(10,12-Dimethyl-tetradecanoylamino)-11,20,25...)
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(O)=O
Show InChI InChI=1S/C50H79N7O16/c1-5-27(2)20-28(3)12-10-8-6-7-9-11-13-39(65)52-34-22-32(60)25-51-48(71)44-36(62)18-19-56(44)50(73)43(38(64)24-40(66)67)55-47(70)42(37(63)21-30-14-16-31(59)17-15-30)54-46(69)35-23-33(61)26-57(35)49(72)41(29(4)58)53-45(34)68/h14-17,27-29,32-38,41-44,58-64H,5-13,18-26H2,1-4H3,(H,51,71)(H,52,65)(H,53,68)(H,54,69)(H,55,70)(H,66,67)/t27?,28?,29-,32-,33-,34+,35+,36+,37-,38-,41+,42+,43+,44+/m1/s1
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n/an/a 400n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of Beta-1,3-glucan synthase using a crude membrane of Candida albicans (MY 1208).

Bioorg Med Chem Lett 5: 2357-2362 (1995)


Article DOI: 10.1016/0960-894X(95)00407-K
BindingDB Entry DOI: 10.7270/Q29886Z7
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8488
PNG
((2R)-2-[(4-fluoronaphthalene-1-)sulfonamido]-N-hyd...)
Show SMILES CC(C)[C@@H](NS(=O)(=O)c1ccc(F)c2ccccc12)C(=O)NO |r|
Show InChI InChI=1S/C15H17FN2O4S/c1-9(2)14(15(19)17-20)18-23(21,22)13-8-7-12(16)10-5-3-4-6-11(10)13/h3-9,14,18,20H,1-2H3,(H,17,19)/t14-/m1/s1
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n/an/a 460n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
The assay was performed in a 96-well plate, each well contained substrate peptide, LF, and the test compound. The C-terminally fluorophore of substra...

Bioorg Med Chem Lett 16: 964-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q2K35RV4
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8490
PNG
((2R)-2-{[4-fluoro-3-(hydroxymethyl)benzene]sulfona...)
Show SMILES CC(C)[C@@H](NS(=O)(=O)c1ccc(F)c(CO)c1)C(=O)NO |r|
Show InChI InChI=1S/C12H17FN2O5S/c1-7(2)11(12(17)14-18)15-21(19,20)9-3-4-10(13)8(5-9)6-16/h3-5,7,11,15-16,18H,6H2,1-2H3,(H,14,17)/t11-/m1/s1
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n/an/a 600n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
The assay was performed in a 96-well plate, each well contained substrate peptide, LF, and the test compound. The C-terminally fluorophore of substra...

Bioorg Med Chem Lett 16: 964-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q2K35RV4
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8493
PNG
((2R)-N-hydroxy-3-methyl-2-{[5-(1,2,3-thiadiazol-5-...)
Show SMILES CC(C)[C@@H](NS(=O)(=O)c1ccc(s1)-c1cnns1)C(=O)NO |r|
Show InChI InChI=1S/C11H14N4O4S3/c1-6(2)10(11(16)13-17)14-22(18,19)9-4-3-7(20-9)8-5-12-15-21-8/h3-6,10,14,17H,1-2H3,(H,13,16)/t10-/m1/s1
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n/an/a 810n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
The assay was performed in a 96-well plate, each well contained substrate peptide, LF, and the test compound. The C-terminally fluorophore of substra...

Bioorg Med Chem Lett 16: 964-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q2K35RV4
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase


(Candida albicans (Yeast))		BDBM50285477
PNG
(1N-{20-[2-(5-carboxycarbamoyl)-1-hydroxyethyl]-2,1...)
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(=O)NCCCCCC(O)=O
Show InChI InChI=1S/C56H90N8O17/c1-5-32(2)25-33(3)15-11-8-6-7-9-12-16-44(72)59-39-27-37(67)30-58-54(79)50-41(69)22-24-63(50)56(81)49(43(71)29-45(73)57-23-14-10-13-17-46(74)75)62-53(78)48(42(70)26-35-18-20-36(66)21-19-35)61-52(77)40-28-38(68)31-64(40)55(80)47(34(4)65)60-51(39)76/h18-21,32-34,37-43,47-50,65-71H,5-17,22-31H2,1-4H3,(H,57,73)(H,58,79)(H,59,72)(H,60,76)(H,61,77)(H,62,78)(H,74,75)/t32?,33?,34-,37-,38-,39+,40+,41+,42-,43-,47+,48+,49+,50+/m1/s1
UniProtKB/TrEMBL

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n/an/a 900n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of Beta-1,3-glucan synthase using a crude membrane of Candida albicans (MY 1208).

Bioorg Med Chem Lett 5: 2357-2362 (1995)


Article DOI: 10.1016/0960-894X(95)00407-K
BindingDB Entry DOI: 10.7270/Q29886Z7
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8466
PNG
((2R)-N-hydroxy-2-[(4-methoxybenzene)sulfonamido]-3...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N[C@H](C(C)C)C(=O)NO |r|
Show InChI InChI=1S/C12H18N2O5S/c1-8(2)11(12(15)13-16)14-20(17,18)10-6-4-9(19-3)5-7-10/h4-8,11,14,16H,1-3H3,(H,13,15)/t11-/m1/s1
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n/an/a 900n/an/an/an/a7.022



Merck Research Laboratories



Assay Description
The assay was performed in a 96-well plate, each well contained substrate peptide, LF, and the test compound. The C-terminally fluorophore of substra...

Bioorg Med Chem Lett 16: 964-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q2K35RV4
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8473
PNG
((2R)-2-benzenesulfonamido-N-hydroxy-3-methylbutana...)
Show SMILES CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NO |r|
Show InChI InChI=1S/C11H16N2O4S/c1-8(2)10(11(14)12-15)13-18(16,17)9-6-4-3-5-7-9/h3-8,10,13,15H,1-2H3,(H,12,14)/t10-/m1/s1
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n/an/a 1.10E+3n/an/an/an/a7.022



Merck Research Laboratories



Assay Description
The assay was performed in a 96-well plate, each well contained substrate peptide, LF, and the test compound. The C-terminally fluorophore of substra...

Bioorg Med Chem Lett 16: 964-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.10.088
BindingDB Entry DOI: 10.7270/Q2K35RV4
More data for this
Ligand-Target Pair
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