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Compile Data Set for Download or QSAR

Found 15 hits of ic50 data for polymerid = 1179   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Chitinase


(Aspergillus fumigatus)
BDBM10853
PNG
((2R,5S,8S,11S,15S)-8-benzyl-2,7-dimethyl-5-[3-({[(...)
Show SMILES CNC(=O)NC(=N)NCCC[C@@H]1NC(=O)[C@@H](C)NC(=O)C[C@H](NC(=O)C[C@H](NC(=O)[C@H](Cc2ccccc2)N(C)C1=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C29H41N9O10/c1-15-23(41)35-17(10-7-11-32-28(30)37-29(48)31-2)25(43)38(3)20(12-16-8-5-4-6-9-16)24(42)36-19(27(46)47)14-22(40)34-18(26(44)45)13-21(39)33-15/h4-6,8-9,15,17-20H,7,10-14H2,1-3H3,(H,33,39)(H,34,40)(H,35,41)(H,36,42)(H,44,45)(H,46,47)(H4,30,31,32,37,48)/t15-,17+,18+,19+,20+/m1/s1
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n/an/a 27n/an/an/an/a5.5n/a



University of Dundee



Assay Description
Inhibition of argifin and other peptide derivatives against AfchiB1 and hCHT.


Citation and Details
More data for this
Ligand-Target Pair
Chitinase


(Aspergillus fumigatus)
BDBM81508
PNG
(Bisdionin C)
Show SMILES Cn1cnc2n(C)c(=O)n(CCCn3c(=O)n(C)c4ncn(C)c4c3=O)c(=O)c12
Show InChI InChI=1S/C17H20N8O4/c1-20-8-18-12-10(20)14(26)24(16(28)22(12)3)6-5-7-25-15(27)11-13(19-9-21(11)2)23(4)17(25)29/h8-9H,5-7H2,1-4H3
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n/an/a 200n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Aspergillus fumigatus ChitinaseB1 expressed in Escherichia coli using 4-methyumbelliferyl-beta-B-N,N'-diacetylchitobiose after 10 mins


Citation and Details
More data for this
Ligand-Target Pair
Chitinase


(Aspergillus fumigatus)
BDBM10854
PNG
(4-[(1S,4R,10S,13S,16S,18R)-10-{3-[(acetamidomethan...)
Show SMILES CC(=O)NC(=N)NCCC[C@@H]1NC(=O)[C@H](CCCC(O)=O)NC(=O)[C@H](Cc2cnc[nH]2)N2[C@H](O)C[C@H](NC(=O)[C@H]3CCCN3C1=O)C2=O
Show InChI InChI=1S/C29H42N10O9/c1-15(40)34-29(30)32-9-3-6-18-27(47)38-10-4-7-20(38)25(45)37-19-12-22(41)39(28(19)48)21(11-16-13-31-14-33-16)26(46)35-17(24(44)36-18)5-2-8-23(42)43/h13-14,17-22,41H,2-12H2,1H3,(H,31,33)(H,35,46)(H,36,44)(H,37,45)(H,42,43)(H3,30,32,34,40)/t17-,18-,19-,20+,21-,22+/m0/s1
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n/an/a 500n/an/an/an/a5.537



University of Dundee



Assay Description
The IC50s of inhibitor against the human chitinase were determined using the fluorogenic substrate 4MU-NAG3. The fluorescence of the liberated 4MU wa...


Citation and Details
More data for this
Ligand-Target Pair
Chitinase


(Aspergillus fumigatus)
BDBM10853
PNG
((2R,5S,8S,11S,15S)-8-benzyl-2,7-dimethyl-5-[3-({[(...)
Show SMILES CNC(=O)NC(=N)NCCC[C@@H]1NC(=O)[C@@H](C)NC(=O)C[C@H](NC(=O)C[C@H](NC(=O)[C@H](Cc2ccccc2)N(C)C1=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C29H41N9O10/c1-15-23(41)35-17(10-7-11-32-28(30)37-29(48)31-2)25(43)38(3)20(12-16-8-5-4-6-9-16)24(42)36-19(27(46)47)14-22(40)34-18(26(44)45)13-21(39)33-15/h4-6,8-9,15,17-20H,7,10-14H2,1-3H3,(H,33,39)(H,34,40)(H,35,41)(H,36,42)(H,44,45)(H,46,47)(H4,30,31,32,37,48)/t15-,17+,18+,19+,20+/m1/s1
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n/an/a 1.10E+3n/an/an/an/a5.537



University of Dundee



Assay Description
The IC50s of inhibitor against the human chitinase were determined using the fluorogenic substrate 4MU-NAG3. The fluorescence of the liberated 4MU wa...


Citation and Details
More data for this
Ligand-Target Pair
Chitinase


(Aspergillus fumigatus)
BDBM81341
PNG
(Tetrapeptide)
Show SMILES CNC(=O)NC(N)=NCCC[C@H](NC(=O)[C@@H](C)NC(C)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C27H40N8O9/c1-15(31-16(2)36)22(39)32-18(11-8-12-30-26(28)34-27(44)29-3)24(41)35(4)20(13-17-9-6-5-7-10-17)23(40)33-19(25(42)43)14-21(37)38/h5-7,9-10,15,18-20H,8,11-14H2,1-4H3,(H,31,36)(H,32,39)(H,33,40)(H,37,38)(H,42,43)(H4,28,29,30,34,44)/t15-,18+,19+,20+/m1/s1
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n/an/a 4.30E+3n/an/an/an/a5.5n/a



University of Dundee



Assay Description
Inhibition of argifin and other peptide derivatives against AfchiB1 and hCHT.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Chitinase


(Aspergillus fumigatus)
BDBM50388141
PNG
(CHEMBL1232048)
Show SMILES Cn1cnc2n(C)c(=O)n(CCn3c(=O)n(C)c4ncn(C)c4c3=O)c(=O)c12
Show InChI InChI=1S/C16H18N8O4/c1-19-7-17-11-9(19)13(25)23(15(27)21(11)3)5-6-24-14(26)10-12(18-8-20(10)2)22(4)16(24)28/h7-8H,5-6H2,1-4H3
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n/an/a 4.80E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Aspergillus fumigatus ChitinaseB1 expressed in Escherichia coli using 4-methyumbelliferyl-beta-B-N,N'-diacetylchitobiose after 10 mins


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Chitinase


(Aspergillus fumigatus)
BDBM81342
PNG
(Tripeptide)
Show SMILES CNC(=O)NC(N)=NCCC[C@H](NC(C)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C24H35N7O8/c1-14(32)28-16(10-7-11-27-23(25)30-24(39)26-2)21(36)31(3)18(12-15-8-5-4-6-9-15)20(35)29-17(22(37)38)13-19(33)34/h4-6,8-9,16-18H,7,10-13H2,1-3H3,(H,28,32)(H,29,35)(H,33,34)(H,37,38)(H4,25,26,27,30,39)/t16-,17-,18-/m0/s1
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n/an/a 5.10E+3n/an/an/an/a5.5n/a



University of Dundee



Assay Description
Inhibition of argifin and other peptide derivatives against AfchiB1 and hCHT.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Chitinase


(Aspergillus fumigatus)
BDBM50388143
PNG
(CHEMBL2058174)
Show SMILES Cn1cnc2n(C)c(=O)n(CCCCCn3c(=O)n(C)c4ncn(C)c4c3=O)c(=O)c12
Show InChI InChI=1S/C19H24N8O4/c1-22-10-20-14-12(22)16(28)26(18(30)24(14)3)8-6-5-7-9-27-17(29)13-15(21-11-23(13)2)25(4)19(27)31/h10-11H,5-9H2,1-4H3
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Article
n/an/a 5.70E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Aspergillus fumigatus ChitinaseB1 expressed in Escherichia coli using 4-methyumbelliferyl-beta-B-N,N'-diacetylchitobiose after 10 mins


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Chitinase


(Aspergillus fumigatus)
BDBM50388142
PNG
(CHEMBL2058173)
Show SMILES Cn1cnc2n(C)c(=O)n(CCCCn3c(=O)n(C)c4ncn(C)c4c3=O)c(=O)c12
Show InChI InChI=1S/C18H22N8O4/c1-21-9-19-13-11(21)15(27)25(17(29)23(13)3)7-5-6-8-26-16(28)12-14(20-10-22(12)2)24(4)18(26)30/h9-10H,5-8H2,1-4H3
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n/an/a 9.00E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Aspergillus fumigatus ChitinaseB1 expressed in Escherichia coli using 4-methyumbelliferyl-beta-B-N,N'-diacetylchitobiose after 10 mins


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Chitinase


(Aspergillus fumigatus)
BDBM50257243
PNG
((2S)-2-[[(2S)-2-acetamido-5-[[N-(methylcarbamoyl)c...)
Show SMILES CNC(=O)NC(N)=NCCC[C@H](NC(C)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C20H30N6O5/c1-13(27)24-15(10-7-11-23-19(21)25-20(31)22-2)17(28)26(3)16(18(29)30)12-14-8-5-4-6-9-14/h4-6,8-9,15-16H,7,10-12H2,1-3H3,(H,24,27)(H,29,30)(H4,21,22,23,25,31)/t15-,16-/m0/s1
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n/an/a 1.20E+4n/an/an/an/a5.5n/a



University of Dundee



Assay Description
Inhibition of argifin and other peptide derivatives against AfchiB1 and hCHT.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Chitinase


(Aspergillus fumigatus)
BDBM81343
PNG
(Monopeptide)
Show SMILES CNC(=O)NC(N)=NCCC[C@H](NC(C)=O)C(=O)NC
Show InChI InChI=1S/C11H22N6O3/c1-7(18)16-8(9(19)13-2)5-4-6-15-10(12)17-11(20)14-3/h8H,4-6H2,1-3H3,(H,13,19)(H,16,18)(H4,12,14,15,17,20)/t8-/m0/s1
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n/an/a 8.10E+4n/an/an/an/a5.5n/a



University of Dundee



Assay Description
Inhibition of argifin and other peptide derivatives against AfchiB1 and hCHT.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Chitinase


(Aspergillus fumigatus)
BDBM10850
PNG
(1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...)
Show SMILES CC(=O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O
Show InChI InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3
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3.70E+4 -6.28 1.26E+5n/an/an/an/a5.537



University of Dundee



Assay Description
The IC50s of inhibitor against the human chitinase were determined using the fluorogenic substrate 4MU-NAG3. The fluorescence of the liberated 4MU wa...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Chitinase


(Aspergillus fumigatus)
BDBM10849
PNG
(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Show SMILES Cn1cnc2n(C)c(=O)n(C)c(=O)c12
Show InChI InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
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n/an/a 4.69E+5n/an/an/an/a5.537



University of Dundee



Assay Description
The IC50s of inhibitor against the human chitinase were determined using the fluorogenic substrate 4MU-NAG3. The fluorescence of the liberated 4MU wa...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Chitinase


(Aspergillus fumigatus)
BDBM81344
PNG
(Argifin-Derived Fragments, 1 | Dimethylguanylurea)
Show SMILES CNC(=O)NC(N)=NC
Show InChI InChI=1S/C4H10N4O/c1-6-3(5)8-4(9)7-2/h1-2H3,(H4,5,6,7,8,9)
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n/an/a 5.00E+5n/an/an/an/a5.5n/a



University of Dundee



Assay Description
Inhibition of argifin and other peptide derivatives against AfchiB1 and hCHT.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Chitinase


(Aspergillus fumigatus)
BDBM10847
PNG
(1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dion...)
Show SMILES Cn1c2nc[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
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n/an/a 1.50E+6n/an/an/an/a5.537



University of Dundee



Assay Description
The IC50s of inhibitor against the human chitinase were determined using the fluorogenic substrate 4MU-NAG3. The fluorescence of the liberated 4MU wa...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)