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Compile Data Set for Download or QSAR

Found 43 hits Enz. Inhib. hit(s) with Target = 'Chitin synthase 1'   
Target
(Institution)
LigandTarget
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
Chitin synthase


(Candida albicans)
BDBM50089536
PNG
(5-[(6,6-Dimethyl-hepta-2,4-diynyl)-methyl-amino]-3...)
Show SMILES CN(CC#CC#CC(C)(C)C)c1cccc2NC(=O)CCc12
Show InChI InChI=1S/C19H22N2O/c1-19(2,3)13-6-5-7-14-21(4)17-10-8-9-16-15(17)11-12-18(22)20-16/h8-10H,11-12,14H2,1-4H3,(H,20,22)
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n/an/a 0.140n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1


Bioorg Med Chem Lett 10: 1459-62 (2000)

More data for this
Ligand-Target Pair
Chitin synthase 1


(Saccharomyces cerevisiae)
BDBM50089541
PNG
((R)-[(S)-(2S,3S,4S)-2-Amino-4-hydroxy-4-(5-hydroxy...)
Show SMILES C[C@@H]([C@H](N)C(=O)N[C@@H]([C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C(O)=O)[C@H](O)c1ccc(O)cn1
Show InChI InChI=1S/C20H25N5O10/c1-7(13(28)9-3-2-8(26)6-22-9)11(21)17(31)24-12(19(32)33)16-14(29)15(30)18(35-16)25-5-4-10(27)23-20(25)34/h2-7,11-16,18,26,28-30H,21H2,1H3,(H,24,31)(H,32,33)(H,23,27,34)/t7-,11-,12-,13-,14-,15+,16+,18+/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Universidad Nacional de Rosario

Curated by ChEMBL


Assay Description
Inhibition of chitin synthase 1 in Saccharomyces cerevisiae assessed as incorporation of [14C]-N-Acetylglucosamine after 90 mins


Citation and Details
More data for this
Ligand-Target Pair
Chitin synthase 1


(Saccharomyces cerevisiae)
BDBM50089541
PNG
((R)-[(S)-(2S,3S,4S)-2-Amino-4-hydroxy-4-(5-hydroxy...)
Show SMILES C[C@@H]([C@H](N)C(=O)N[C@@H]([C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C(O)=O)[C@H](O)c1ccc(O)cn1
Show InChI InChI=1S/C20H25N5O10/c1-7(13(28)9-3-2-8(26)6-22-9)11(21)17(31)24-12(19(32)33)16-14(29)15(30)18(35-16)25-5-4-10(27)23-20(25)34/h2-7,11-16,18,26,28-30H,21H2,1H3,(H,24,31)(H,32,33)(H,23,27,34)/t7-,11-,12-,13-,14-,15+,16+,18+/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Universidad Nacional de Rosario

Curated by ChEMBL


Assay Description
Inhibition of chitin synthase 1 in Saccharomyces cerevisiae after 90 mins in presence of trypsin


Citation and Details
More data for this
Ligand-Target Pair
Chitin synthase


(Candida albicans)
BDBM50089557
PNG
(5-[Butyl-((E)-6,6-dimethyl-hept-2-en-4-ynyl)-amino...)
Show SMILES CCCCN(C\C=C\C#CC(C)(C)C)c1cccc2NC(=O)CCc12
Show InChI InChI=1S/C22H30N2O/c1-5-6-16-24(17-9-7-8-15-22(2,3)4)20-12-10-11-19-18(20)13-14-21(25)23-19/h7,9-12H,5-6,13-14,16-17H2,1-4H3,(H,23,25)/b9-7+
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n/an/a 0.350n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1


Bioorg Med Chem Lett 10: 1459-62 (2000)

More data for this
Ligand-Target Pair
Chitin synthase


(Candida albicans)
BDBM50089551
PNG
(5-[((E)-6,6-Dimethyl-hept-2-en-4-ynyl)-propyl-amin...)
Show SMILES CCCN(C\C=C\C#CC(C)(C)C)c1cccc2NC(=O)CCc12
Show InChI InChI=1S/C21H28N2O/c1-5-15-23(16-8-6-7-14-21(2,3)4)19-11-9-10-18-17(19)12-13-20(24)22-18/h6,8-11H,5,12-13,15-16H2,1-4H3,(H,22,24)/b8-6+
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n/an/a 0.680n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1


Bioorg Med Chem Lett 10: 1459-62 (2000)

More data for this
Ligand-Target Pair
Chitin synthase


(Candida albicans)
BDBM50089540
PNG
(CHEMBL32125 | Phosphoric acid 5-[(6,6-dimethyl-hep...)
Show SMILES CCOP(=O)(OCC)OC1Cc2c(NC1=O)cccc2N(C)CC#CC#CC(C)(C)C
Show InChI InChI=1S/C23H31N2O5P/c1-7-28-31(27,29-8-2)30-21-17-18-19(24-22(21)26)13-12-14-20(18)25(6)16-11-9-10-15-23(3,4)5/h12-14,21H,7-8,16-17H2,1-6H3,(H,24,26)
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n/an/a 0.760n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1


Bioorg Med Chem Lett 10: 1459-62 (2000)

More data for this
Ligand-Target Pair
Chitin synthase


(Candida albicans)
BDBM50089563
PNG
(5-[((E)-6,6-Dimethyl-hept-2-en-4-ynyl)-ethyl-amino...)
Show SMILES CCN(C\C=C\C#CC(C)(C)C)c1cccc2NC(=O)CCc12
Show InChI InChI=1S/C20H26N2O/c1-5-22(15-8-6-7-14-20(2,3)4)18-11-9-10-17-16(18)12-13-19(23)21-17/h6,8-11H,5,12-13,15H2,1-4H3,(H,21,23)/b8-6+
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n/an/a 0.900n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1


Bioorg Med Chem Lett 10: 1459-62 (2000)

More data for this
Ligand-Target Pair
Chitin synthase


(Candida albicans)
BDBM50089538
PNG
(5-[((E)-6,6-Dimethyl-hept-2-en-4-ynyl)-pentyl-amin...)
Show SMILES CCCCCN(C\C=C\C#CC(C)(C)C)c1cccc2NC(=O)CCc12
Show InChI InChI=1S/C23H32N2O/c1-5-6-9-17-25(18-10-7-8-16-23(2,3)4)21-13-11-12-20-19(21)14-15-22(26)24-20/h7,10-13H,5-6,9,14-15,17-18H2,1-4H3,(H,24,26)/b10-7+
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n/an/a 1.10n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1


Bioorg Med Chem Lett 10: 1459-62 (2000)

More data for this
Ligand-Target Pair
Chitin synthase


(Candida albicans)
BDBM50089559
PNG
(5-[((E)-6,6-Dimethyl-hept-2-en-4-ynyl)-isopropyl-a...)
Show SMILES CC(C)N(C\C=C\C#CC(C)(C)C)c1cccc2NC(=O)CCc12
Show InChI InChI=1S/C21H28N2O/c1-16(2)23(15-8-6-7-14-21(3,4)5)19-11-9-10-18-17(19)12-13-20(24)22-18/h6,8-11,16H,12-13,15H2,1-5H3,(H,22,24)/b8-6+
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n/an/a 1.23n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1


Bioorg Med Chem Lett 10: 1459-62 (2000)

More data for this
Ligand-Target Pair
Chitin synthase


(Candida albicans)
BDBM50089543
PNG
(5-[((E)-6,6-Dimethyl-hept-2-en-4-ynyl)-methyl-amin...)
Show SMILES CN(C\C=C\C#CC(C)(C)C)c1cccc2NC(=O)CCc12
Show InChI InChI=1S/C19H24N2O/c1-19(2,3)13-6-5-7-14-21(4)17-10-8-9-16-15(17)11-12-18(22)20-16/h5,7-10H,11-12,14H2,1-4H3,(H,20,22)/b7-5+
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n/an/a 2.77n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1


Bioorg Med Chem Lett 10: 1459-62 (2000)

More data for this
Ligand-Target Pair
Chitin synthase


(Candida albicans)
BDBM50089547
PNG
(5-[(6,6-Dimethyl-hepta-2,4-diynyl)-methyl-amino]-3...)
Show SMILES CN(CC#CC#CC(C)(C)C)c1cccc2NC(=O)C(O)Cc12
Show InChI InChI=1S/C19H22N2O2/c1-19(2,3)11-6-5-7-12-21(4)16-10-8-9-15-14(16)13-17(22)18(23)20-15/h8-10,17,22H,12-13H2,1-4H3,(H,20,23)
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n/an/a 3n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1


Bioorg Med Chem Lett 10: 1459-62 (2000)

More data for this
Ligand-Target Pair
Chitin synthase


(Candida albicans)
BDBM50089537
PNG
(5-{[4-(3,3-Dimethyl-but-1-ynyl)-benzyl]-methyl-ami...)
Show SMILES CN(Cc1ccc(cc1)C#CC(C)(C)C)c1cccc2NC(=O)CCc12
Show InChI InChI=1S/C23H26N2O/c1-23(2,3)15-14-17-8-10-18(11-9-17)16-25(4)21-7-5-6-20-19(21)12-13-22(26)24-20/h5-11H,12-13,16H2,1-4H3,(H,24,26)
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n/an/a 7.22n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1


Bioorg Med Chem Lett 10: 1459-62 (2000)

More data for this
Ligand-Target Pair
Chitin synthase


(Candida albicans)
BDBM50089560
PNG
(5-(Hepta-2,4-diynyl-methyl-amino)-3,4-dihydro-1H-q...)
Show SMILES CCC#CC#CCN(C)c1cccc2NC(=O)CCc12
Show InChI InChI=1S/C17H18N2O/c1-3-4-5-6-7-13-19(2)16-10-8-9-15-14(16)11-12-17(20)18-15/h8-10H,3,11-13H2,1-2H3,(H,18,20)
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n/an/a 7.88n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1


Bioorg Med Chem Lett 10: 1459-62 (2000)

More data for this
Ligand-Target Pair
Chitin synthase


(Candida albicans)
BDBM50089550
PNG
(5-[(6,6-Dimethyl-hept-4-ynyl)-methyl-amino]-3,4-di...)
Show SMILES CN(CCCC#CC(C)(C)C)c1cccc2NC(=O)CCc12
Show InChI InChI=1S/C19H26N2O/c1-19(2,3)13-6-5-7-14-21(4)17-10-8-9-16-15(17)11-12-18(22)20-16/h8-10H,5,7,11-12,14H2,1-4H3,(H,20,22)
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n/an/a 8.95n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1


Bioorg Med Chem Lett 10: 1459-62 (2000)

More data for this
Ligand-Target Pair
Chitin synthase


(Candida albicans)
BDBM50089562
PNG
(3-Amino-5-[(6,6-dimethyl-hepta-2,4-diynyl)-methyl-...)
Show SMILES CN(CC#CC#CC(C)(C)C)c1cccc2NC(=O)C(N)Cc12
Show InChI InChI=1S/C19H23N3O/c1-19(2,3)11-6-5-7-12-22(4)17-10-8-9-16-14(17)13-15(20)18(23)21-16/h8-10,15H,12-13,20H2,1-4H3,(H,21,23)
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n/an/a 12.3n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1


Bioorg Med Chem Lett 10: 1459-62 (2000)

More data for this
Ligand-Target Pair
Chitin synthase


(Candida albicans)
BDBM50089561
PNG
(5-[((Z)-6,6-Dimethyl-hept-2-en-4-ynyl)-methyl-amin...)
Show SMILES CN(C\C=C/C#CC(C)(C)C)c1cccc2NC(=O)CCc12
Show InChI InChI=1S/C19H24N2O/c1-19(2,3)13-6-5-7-14-21(4)17-10-8-9-16-15(17)11-12-18(22)20-16/h5,7-10H,11-12,14H2,1-4H3,(H,20,22)/b7-5-
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n/an/a 13.2n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1


Bioorg Med Chem Lett 10: 1459-62 (2000)

More data for this
Ligand-Target Pair
Chitin synthase


(Candida albicans)
BDBM50089535
PNG
((R)-2-Amino-3-methyl-butyric acid 5-[(6,6-dimethyl...)
Show SMILES CC(C)[C@@H](N)C(=O)OC1Cc2c(NC1=O)cccc2N(C)CC#CC#CC(C)(C)C
Show InChI InChI=1S/C24H31N3O3/c1-16(2)21(25)23(29)30-20-15-17-18(26-22(20)28)11-10-12-19(17)27(6)14-9-7-8-13-24(3,4)5/h10-12,16,20-21H,14-15,25H2,1-6H3,(H,26,28)/t20?,21-/m1/s1
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n/an/a 14.9n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1


Bioorg Med Chem Lett 10: 1459-62 (2000)

More data for this
Ligand-Target Pair
Chitin synthase


(Candida albicans)
BDBM50089556
PNG
(5-[Benzyl-((E)-6,6-dimethyl-hept-2-en-4-ynyl)-amin...)
Show SMILES CC(C)(C)C#C\C=C\CN(Cc1ccccc1)c1cccc2NC(=O)CCc12
Show InChI InChI=1S/C25H28N2O/c1-25(2,3)17-8-5-9-18-27(19-20-11-6-4-7-12-20)23-14-10-13-22-21(23)15-16-24(28)26-22/h4-7,9-14H,15-16,18-19H2,1-3H3,(H,26,28)/b9-5+
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n/an/a 54n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1


Bioorg Med Chem Lett 10: 1459-62 (2000)

More data for this
Ligand-Target Pair
Chitin synthase


(Candida albicans)
BDBM50089548
PNG
(5-((E)-6,6-Dimethyl-hept-2-en-4-ynylamino)-3,4-dih...)
Show SMILES CC(C)(C)C#C\C=C\CNc1cccc2NC(=O)CCc12
Show InChI InChI=1S/C18H22N2O/c1-18(2,3)12-5-4-6-13-19-15-8-7-9-16-14(15)10-11-17(21)20-16/h4,6-9,19H,10-11,13H2,1-3H3,(H,20,21)/b6-4+
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n/an/a 70.9n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1


Bioorg Med Chem Lett 10: 1459-62 (2000)

More data for this
Ligand-Target Pair
Chitin synthase


(Candida albicans)
BDBM50089546
PNG
(5-((E)-6,6-Dimethyl-hept-2-en-4-ynylamino)-1H-quin...)
Show SMILES CC(C)(C)C#C\C=C\CNc1cccc2[nH]c(=O)ccc12
Show InChI InChI=1S/C18H20N2O/c1-18(2,3)12-5-4-6-13-19-15-8-7-9-16-14(15)10-11-17(21)20-16/h4,6-11,19H,13H2,1-3H3,(H,20,21)/b6-4+
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n/an/a 71n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1


Bioorg Med Chem Lett 10: 1459-62 (2000)

More data for this
Ligand-Target Pair
Chitin synthase


(Candida albicans)
BDBM50089546
PNG
(5-((E)-6,6-Dimethyl-hept-2-en-4-ynylamino)-1H-quin...)
Show SMILES CC(C)(C)C#C\C=C\CNc1cccc2[nH]c(=O)ccc12
Show InChI InChI=1S/C18H20N2O/c1-18(2,3)12-5-4-6-13-19-15-8-7-9-16-14(15)10-11-17(21)20-16/h4,6-11,19H,13H2,1-3H3,(H,20,21)/b6-4+
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n/an/a 71.3n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1


Bioorg Med Chem Lett 10: 1459-62 (2000)

More data for this
Ligand-Target Pair
Chitin synthase


(Candida albicans)
BDBM50089558
PNG
(5-[(6-Hydroxy-6-methyl-hepta-2,4-diynyl)-methyl-am...)
Show SMILES CN(CC#CC#CC(C)(C)O)c1cccc2NC(=O)CCc12
Show InChI InChI=1S/C18H20N2O2/c1-18(2,22)12-5-4-6-13-20(3)16-9-7-8-15-14(16)10-11-17(21)19-15/h7-9,22H,10-11,13H2,1-3H3,(H,19,21)
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n/an/a 213n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1


Bioorg Med Chem Lett 10: 1459-62 (2000)

More data for this
Ligand-Target Pair
Chitin synthase


(Candida albicans)
BDBM50089553
PNG
(CHEMBL32687 | N-((E)-6,6-Dimethyl-hept-2-en-4-ynyl...)
Show SMILES CC(C)(C)C#C\C=C\CN(c1cccc2NC(=O)CCc12)S(C)(=O)=O
Show InChI InChI=1S/C19H24N2O3S/c1-19(2,3)13-6-5-7-14-21(25(4,23)24)17-10-8-9-16-15(17)11-12-18(22)20-16/h5,7-10H,11-12,14H2,1-4H3,(H,20,22)/b7-5+
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n/an/a 391n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1


Bioorg Med Chem Lett 10: 1459-62 (2000)

More data for this
Ligand-Target Pair
Chitin synthase 1


(Saccharomyces cerevisiae)
BDBM50231813
PNG
((2S,4aR,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-11-...)
Show SMILES COC(=O)[C@@]1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O
Show InChI InChI=1S/C36H56O11/c1-31(30(44)45-6)11-13-36(29(42)43)14-12-34(4)19(20(36)15-31)7-8-24-32(2)16-21(38)27(47-28-26(41)25(40)22(39)17-46-28)33(3,18-37)23(32)9-10-35(24,34)5/h7,20-28,37-41H,8-18H2,1-6H3,(H,42,43)/t20-,21-,22+,23+,24+,25-,26+,27-,28-,31-,32-,33-,34+,35+,36-/m0/s1
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n/an/a>400n/an/an/an/an/an/a



Universidad Nacional de Rosario

Curated by ChEMBL


Assay Description
Inhibition of chitin synthase 1 in Saccharomyces cerevisiae assessed as incorporation of [14C]-N-Acetylglucosamine after 90 mins


Citation and Details
More data for this
Ligand-Target Pair
Chitin synthase 1


(Saccharomyces cerevisiae)
BDBM50231813
PNG
((2S,4aR,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-11-...)
Show SMILES COC(=O)[C@@]1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O
Show InChI InChI=1S/C36H56O11/c1-31(30(44)45-6)11-13-36(29(42)43)14-12-34(4)19(20(36)15-31)7-8-24-32(2)16-21(38)27(47-28-26(41)25(40)22(39)17-46-28)33(3,18-37)23(32)9-10-35(24,34)5/h7,20-28,37-41H,8-18H2,1-6H3,(H,42,43)/t20-,21-,22+,23+,24+,25-,26+,27-,28-,31-,32-,33-,34+,35+,36-/m0/s1
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n/an/a>400n/an/an/an/an/an/a



Universidad Nacional de Rosario

Curated by ChEMBL


Assay Description
Inhibition of chitin synthase 1 in Saccharomyces cerevisiae assessed as incorporation of [14C]N-Acetylglucosamine after 90 mins


Citation and Details
More data for this
Ligand-Target Pair
Chitin synthase


(Candida albicans)
BDBM50089552
PNG
(CHEMBL416596 | N-((E)-6,6-Dimethyl-hept-2-en-4-yny...)
Show SMILES CC(=O)N(C\C=C\C#CC(C)(C)C)c1cccc2NC(=O)CCc12
Show InChI InChI=1S/C20H24N2O2/c1-15(23)22(14-7-5-6-13-20(2,3)4)18-10-8-9-17-16(18)11-12-19(24)21-17/h5,7-10H,11-12,14H2,1-4H3,(H,21,24)/b7-5+
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n/an/a 775n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1


Bioorg Med Chem Lett 10: 1459-62 (2000)

More data for this
Ligand-Target Pair
Chitin synthase


(Candida albicans)
BDBM50089554
PNG
(CHEMBL35365 | N-[3-((E)-6,6-Dimethyl-hept-2-en-4-y...)
Show SMILES CC(=O)Nc1cccc(NC\C=C\C#CC(C)(C)C)c1
Show InChI InChI=1S/C17H22N2O/c1-14(20)19-16-10-8-9-15(13-16)18-12-7-5-6-11-17(2,3)4/h5,7-10,13,18H,12H2,1-4H3,(H,19,20)/b7-5+
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n/an/a 1.00E+3n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1


Bioorg Med Chem Lett 10: 1459-62 (2000)

More data for this
Ligand-Target Pair
Chitin synthase


(Candida albicans)
BDBM50089555
PNG
(5-[(6-Methoxy-6-methyl-hepta-2,4-diynyl)-methyl-am...)
Show SMILES COC(C)(C)C#CC#CCN(C)c1cccc2NC(=O)CCc12
Show InChI InChI=1S/C19H22N2O2/c1-19(2,23-4)13-6-5-7-14-21(3)17-10-8-9-16-15(17)11-12-18(22)20-16/h8-10H,11-12,14H2,1-4H3,(H,20,22)
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n/an/a 1.03E+3n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1


Bioorg Med Chem Lett 10: 1459-62 (2000)

More data for this
Ligand-Target Pair
Chitin synthase


(Candida albicans)
BDBM50089541
PNG
((R)-[(S)-(2S,3S,4S)-2-Amino-4-hydroxy-4-(5-hydroxy...)
Show SMILES C[C@@H]([C@H](N)C(=O)N[C@@H]([C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C(O)=O)[C@H](O)c1ccc(O)cn1
Show InChI InChI=1S/C20H25N5O10/c1-7(13(28)9-3-2-8(26)6-22-9)11(21)17(31)24-12(19(32)33)16-14(29)15(30)18(35-16)25-5-4-10(27)23-20(25)34/h2-7,11-16,18,26,28-30H,21H2,1H3,(H,24,31)(H,32,33)(H,23,27,34)/t7-,11-,12-,13-,14-,15+,16+,18+/m0/s1
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n/an/a 3.20E+3n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1


Bioorg Med Chem Lett 10: 1459-62 (2000)

More data for this
Ligand-Target Pair
Chitin synthase


(Candida albicans)
BDBM50089545
PNG
(((E)-6,6-Dimethyl-hept-2-en-4-ynyl)-quinolin-5-yl-...)
Show SMILES CC(C)(C)C#C\C=C\CNc1cccc2ncccc12
Show InChI InChI=1S/C18H20N2/c1-18(2,3)12-5-4-6-13-19-16-10-7-11-17-15(16)9-8-14-20-17/h4,6-11,14,19H,13H2,1-3H3/b6-4+
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n/an/a 4.50E+3n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1


Bioorg Med Chem Lett 10: 1459-62 (2000)

More data for this
Ligand-Target Pair
Chitin synthase


(Candida albicans)
BDBM50089539
PNG
(5-((E)-6,6-Dimethyl-hept-2-en-4-ynylamino)-chromen...)
Show SMILES CC(C)(C)C#C\C=C\CNc1cccc2oc(=O)ccc12
Show InChI InChI=1S/C18H19NO2/c1-18(2,3)12-5-4-6-13-19-15-8-7-9-16-14(15)10-11-17(20)21-16/h4,6-11,19H,13H2,1-3H3/b6-4+
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n/an/a 1.20E+4n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1


Bioorg Med Chem Lett 10: 1459-62 (2000)

More data for this
Ligand-Target Pair
Chitin synthase


(Candida albicans)
BDBM50089549
PNG
(5-[Methyl-(5-phenyl-penta-2,4-diynyl)-amino]-3,4-d...)
Show SMILES CN(CC#CC#Cc1ccccc1)c1cccc2NC(=O)CCc12
Show InChI InChI=1S/C21H18N2O/c1-23(16-7-3-6-11-17-9-4-2-5-10-17)20-13-8-12-19-18(20)14-15-21(24)22-19/h2,4-5,8-10,12-13H,14-16H2,1H3,(H,22,24)
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n/an/a 1.37E+4n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1


Bioorg Med Chem Lett 10: 1459-62 (2000)

More data for this
Ligand-Target Pair
Chitin synthase


(Candida albicans)
BDBM50089542
PNG
(5-((E)-6,6-Dimethyl-hept-2-en-4-ynylamino)-1-methy...)
Show SMILES Cn1c2cccc(NC\C=C\C#CC(C)(C)C)c2ccc1=O
Show InChI InChI=1S/C19H22N2O/c1-19(2,3)13-6-5-7-14-20-16-9-8-10-17-15(16)11-12-18(22)21(17)4/h5,7-12,20H,14H2,1-4H3/b7-5+
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n/an/a 1.60E+4n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1


Bioorg Med Chem Lett 10: 1459-62 (2000)

More data for this
Ligand-Target Pair
Chitin synthase


(Candida albicans)
BDBM50089564
PNG
(5-[((E)-6,6-Dimethyl-hept-2-en-4-ynylamino)-methyl...)
Show SMILES CC(C)(C)C#C\C=C\CNCc1ccc(=O)[nH]c1
Show InChI InChI=1S/C15H20N2O/c1-15(2,3)9-5-4-6-10-16-11-13-7-8-14(18)17-12-13/h4,6-8,12,16H,10-11H2,1-3H3,(H,17,18)/b6-4+
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n/an/a 2.11E+5n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1


Bioorg Med Chem Lett 10: 1459-62 (2000)

More data for this
Ligand-Target Pair
Chitin synthase


(Candida albicans)
BDBM50089544
PNG
(5-(6,6-Dimethyl-heptylamino)-1H-quinolin-2-one | C...)
Show SMILES CC(C)(C)CCCCCNc1cccc2[nH]c(=O)ccc12
Show InChI InChI=1S/C18H26N2O/c1-18(2,3)12-5-4-6-13-19-15-8-7-9-16-14(15)10-11-17(21)20-16/h7-11,19H,4-6,12-13H2,1-3H3,(H,20,21)
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n/an/a>3.50E+5n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1


Bioorg Med Chem Lett 10: 1459-62 (2000)

More data for this
Ligand-Target Pair
Chitin synthase


(Candida albicans)
BDBM50367322
PNG
(CHEMBL1791178)
Show SMILES NC(C(O)C(O)COC(N)=O)C(=O)NC([C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(C(O)=O)c(=O)[nH]c1=O)C(O)=O
Show InChI InChI=1S/C17H23N5O14/c18-5(7(24)4(23)2-35-16(19)33)12(28)20-6(15(31)32)10-8(25)9(26)13(36-10)22-1-3(14(29)30)11(27)21-17(22)34/h1,4-10,13,23-26H,2,18H2,(H2,19,33)(H,20,28)(H,29,30)(H,31,32)(H,21,27,34)/t4?,5?,6?,7?,8-,9+,10+,13+/m0/s1
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590n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant (KI) for the mmf chitin synthetase assay performed at constant inhibitor and varying substrate concentrations


J Med Chem 29: 802-9 (1986)

More data for this
Ligand-Target Pair
Chitin synthase


(Candida albicans)
BDBM50367323
PNG
(CHEMBL1791436)
Show SMILES CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)NC(C(O)C(O)COC(N)=O)C(=O)NC([C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(C(O)=O)c(=O)[nH]c1=O)C(O)=O
Show InChI InChI=1S/C34H46N6O16/c1-2-3-4-5-9-12-20(42)36-18(13-16-10-7-6-8-11-16)28(47)37-21(23(43)19(41)15-55-33(35)53)29(48)38-22(32(51)52)26-24(44)25(45)30(56-26)40-14-17(31(49)50)27(46)39-34(40)54/h6-8,10-11,14,18-19,21-26,30,41,43-45H,2-5,9,12-13,15H2,1H3,(H2,35,53)(H,36,42)(H,37,47)(H,38,48)(H,49,50)(H,51,52)(H,39,46,54)/t18?,19?,21?,22?,23?,24-,25+,26+,30+/m0/s1
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7.15E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for the inhibitory activity against chitin synthetase


J Med Chem 29: 802-9 (1986)

More data for this
Ligand-Target Pair
Chitin synthase


(Candida albicans)
BDBM50367324
PNG
(CHEMBL1791438)
Show SMILES NC(Cc1ccccc1)C(=O)NC(=Cc1ccccc1)C(=O)NC([C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C(O)=O
Show InChI InChI=1S/C28H29N5O9/c29-17(13-15-7-3-1-4-8-15)24(37)30-18(14-16-9-5-2-6-10-16)25(38)32-20(27(39)40)23-21(35)22(36)26(42-23)33-12-11-19(34)31-28(33)41/h1-12,14,17,20-23,26,35-36H,13,29H2,(H,30,37)(H,32,38)(H,39,40)(H,31,34,41)/t17?,20?,21-,22+,23+,26+/m0/s1
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1.13E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for the inhibitory activity against chitin synthetase


J Med Chem 29: 802-9 (1986)

More data for this
Ligand-Target Pair
Chitin synthase


(Candida albicans)
BDBM50367327
PNG
(CHEMBL1791441)
Show SMILES CCCNC(CC(C)C)C(=O)NC([C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C(O)=O
Show InChI InChI=1S/C19H30N4O8/c1-4-6-20-10(8-9(2)3)16(27)22-12(18(28)29)15-13(25)14(26)17(31-15)23-7-5-11(24)21-19(23)30/h5,7,9-10,12-15,17,20,25-26H,4,6,8H2,1-3H3,(H,22,27)(H,28,29)(H,21,24,30)/t10?,12?,13-,14+,15+,17+/m0/s1
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1.45E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for the inhibitory activity against chitin synthetase


J Med Chem 29: 802-9 (1986)

More data for this
Ligand-Target Pair
Chitin synthase


(Candida albicans)
BDBM50367325
PNG
(CHEMBL1791435)
Show SMILES CCCCC(NC)C(=O)NC([C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C(O)=O
Show InChI InChI=1S/C17H26N4O8/c1-3-4-5-8(18-2)14(25)20-10(16(26)27)13-11(23)12(24)15(29-13)21-7-6-9(22)19-17(21)28/h6-8,10-13,15,18,23-24H,3-5H2,1-2H3,(H,20,25)(H,26,27)(H,19,22,28)/t8?,10?,11-,12+,13+,15+/m0/s1
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2.18E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant (KI) for the mmf chitin synthetase assay performed at constant inhibitor and varying substrate concentrations


J Med Chem 29: 802-9 (1986)

More data for this
Ligand-Target Pair
Chitin synthase


(Candida albicans)
BDBM50367326
PNG
(CHEMBL1791440)
Show SMILES CCCCC(N)C(=O)NC([C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C(N)=O
Show InChI InChI=1S/C16H25N5O7/c1-2-3-4-7(17)14(26)20-9(13(18)25)12-10(23)11(24)15(28-12)21-6-5-8(22)19-16(21)27/h5-7,9-12,15,23-24H,2-4,17H2,1H3,(H2,18,25)(H,20,26)(H,19,22,27)/t7?,9?,10-,11+,12+,15+/m0/s1
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2.46E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant (KI) for the mmf chitin synthetase assay performed at constant inhibitor and varying substrate concentrations


J Med Chem 29: 802-9 (1986)

More data for this
Ligand-Target Pair
Chitin synthase


(Candida albicans)
BDBM50367320
PNG
(CHEMBL1791437)
Show SMILES NOC(Cc1ccccc1)C(=O)NC([C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C(O)=O
Show InChI InChI=1S/C19H22N4O9/c20-32-10(8-9-4-2-1-3-5-9)16(27)22-12(18(28)29)15-13(25)14(26)17(31-15)23-7-6-11(24)21-19(23)30/h1-7,10,12-15,17,25-26H,8,20H2,(H,22,27)(H,28,29)(H,21,24,30)/t10?,12?,13-,14+,15+,17+/m0/s1
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9.78E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant (KI) for the mmf chitin synthetase assay performed at constant inhibitor and varying substrate concentrations


J Med Chem 29: 802-9 (1986)

More data for this
Ligand-Target Pair
Chitin synthase


(Candida albicans)
BDBM50367321
PNG
(CHEMBL1791439)
Show SMILES N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC([C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C(O)=O
Show InChI InChI=1S/C21H23N5O8/c22-11(7-9-8-23-12-4-2-1-3-10(9)12)18(30)25-14(20(31)32)17-15(28)16(29)19(34-17)26-6-5-13(27)24-21(26)33/h1-6,8,11,14-17,19,23,28-29H,7,22H2,(H,25,30)(H,31,32)(H,24,27,33)/t11-,14?,15-,16+,17+,19+/m0/s1
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1.06E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant (KI) for the mmf chitin synthetase assay performed at constant inhibitor and varying substrate concentrations


J Med Chem 29: 802-9 (1986)

More data for this
Ligand-Target Pair