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Compile Data Set for Download or QSAR

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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
More data for this
Ligand-Target Pair
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


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
KEGG

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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


J Nat Prod 71: 1720-5 (2008)

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


J Nat Prod 71: 1720-5 (2008)

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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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 1.20n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1


Citation and Details
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 2.80n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1


Citation and Details
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


Citation and Details
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 7.20n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1


Citation and Details
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 7.90n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1


Citation and Details
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 9n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1


Citation and Details
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 12n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1


Citation and Details
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 13n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1


Citation and Details
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 15n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1


Citation and Details
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


Citation and Details
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 70n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1


Citation and Details
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 71n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory of Candida albicans chitin synthase 1


Citation and Details
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


Citation and Details
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


Citation and Details
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


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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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


J Nat Prod 71: 1720-5 (2008)

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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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


J Nat Prod 71: 1720-5 (2008)

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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
More data for this
Ligand-Target Pair