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Compile Data Set for Download or QSAR

Found 22 hits Enz. Inhib. hit(s) with all data for entry = 50044624   
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
Chitinase


(Onchocerca volvulus)
BDBM50022832
PNG
(Rafoxanide)
Show SMILES Oc1c(I)cc(I)cc1C(=O)Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1
Show InChI InChI=1S/C19H11Cl2I2NO3/c20-10-1-4-13(5-2-10)27-17-6-3-12(9-15(17)21)24-19(26)14-7-11(22)8-16(23)18(14)25/h1-9,25H,(H,24,26)
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130n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of Onchocerca volvulus L3 larvae chitinase using 20 uM 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as substrate after 10 ...


J Med Chem 57: 5792-9 (2014)


Article DOI: 10.1021/jm5006435
BindingDB Entry DOI: 10.7270/Q23B61Q3
More data for this
Ligand-Target Pair
Chitinase


(Onchocerca volvulus)
BDBM50063753
PNG
(CHEMBL12131 | Closantel | N-(5-chloro-4-((4-chloro...)
Show SMILES Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O
Show InChI InChI=1S/C22H14Cl2I2N2O2/c1-11-6-15(17(10-27)12-2-4-13(23)5-3-12)18(24)9-20(11)28-22(30)16-7-14(25)8-19(26)21(16)29/h2-9,17,29H,1H3,(H,28,30)
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470n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of Onchocerca volvulus L3 larvae chitinase using 20 uM 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as substrate after 10 ...


J Med Chem 57: 5792-9 (2014)


Article DOI: 10.1021/jm5006435
BindingDB Entry DOI: 10.7270/Q23B61Q3
More data for this
Ligand-Target Pair
Chitinase


(Onchocerca volvulus)
BDBM50022832
PNG
(Rafoxanide)
Show SMILES Oc1c(I)cc(I)cc1C(=O)Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1
Show InChI InChI=1S/C19H11Cl2I2NO3/c20-10-1-4-13(5-2-10)27-17-6-3-12(9-15(17)21)24-19(26)14-7-11(22)8-16(23)18(14)25/h1-9,25H,(H,24,26)
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n/an/a 340n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Onchocerca volvulus L3 larvae chitinase using 20 uM 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as substrate after 10 mins by micr...


J Med Chem 57: 5792-9 (2014)


Article DOI: 10.1021/jm5006435
BindingDB Entry DOI: 10.7270/Q23B61Q3
More data for this
Ligand-Target Pair
Chitinase


(Onchocerca volvulus)
BDBM50022892
PNG
(CHEMBL3298112)
Show SMILES Oc1c(I)cc(I)cc1C(=O)Nc1ccc(cc1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C19H12ClI2NO2/c20-13-5-1-11(2-6-13)12-3-7-15(8-4-12)23-19(25)16-9-14(21)10-17(22)18(16)24/h1-10,24H,(H,23,25)
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n/an/a 370n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Onchocerca volvulus L3 larvae chitinase using 20 uM 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as substrate after 10 mins by micr...


J Med Chem 57: 5792-9 (2014)


Article DOI: 10.1021/jm5006435
BindingDB Entry DOI: 10.7270/Q23B61Q3
More data for this
Ligand-Target Pair
Chitinase


(Onchocerca volvulus)
BDBM50022890
PNG
(CHEMBL3298110)
Show SMILES Oc1c(I)cc(I)cc1C(=O)Nc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C19H13I2NO2/c20-14-10-16(18(23)17(21)11-14)19(24)22-15-8-6-13(7-9-15)12-4-2-1-3-5-12/h1-11,23H,(H,22,24)
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n/an/a 470n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Onchocerca volvulus L3 larvae chitinase using 20 uM 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as substrate after 10 mins by micr...


J Med Chem 57: 5792-9 (2014)


Article DOI: 10.1021/jm5006435
BindingDB Entry DOI: 10.7270/Q23B61Q3
More data for this
Ligand-Target Pair
Chitinase


(Onchocerca volvulus)
BDBM50022830
PNG
(CHEMBL3298103)
Show SMILES COc1c(I)cc(I)cc1C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C20H14ClI2NO3/c1-26-19-17(10-13(22)11-18(19)23)20(25)24-14-4-8-16(9-5-14)27-15-6-2-12(21)3-7-15/h2-11H,1H3,(H,24,25)
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n/an/a 600n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Onchocerca volvulus L3 larvae chitinase using 20 uM 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as substrate after 10 mins by micr...


J Med Chem 57: 5792-9 (2014)


Article DOI: 10.1021/jm5006435
BindingDB Entry DOI: 10.7270/Q23B61Q3
More data for this
Ligand-Target Pair
Chitinase


(Onchocerca volvulus)
BDBM50022829
PNG
(CHEMBL3298102)
Show SMILES Oc1c(I)cc(I)cc1C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C19H12ClI2NO3/c20-11-1-5-14(6-2-11)26-15-7-3-13(4-8-15)23-19(25)16-9-12(21)10-17(22)18(16)24/h1-10,24H,(H,23,25)
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n/an/a 700n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Onchocerca volvulus L3 larvae chitinase using 20 uM 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as substrate after 10 mins by micr...


J Med Chem 57: 5792-9 (2014)


Article DOI: 10.1021/jm5006435
BindingDB Entry DOI: 10.7270/Q23B61Q3
More data for this
Ligand-Target Pair
Chitinase


(Onchocerca volvulus)
BDBM50022834
PNG
(CHEMBL3298104)
Show SMILES Clc1ccc(Oc2ccc(NC(=O)c3cc(I)cc(I)c3)cc2)cc1
Show InChI InChI=1S/C19H12ClI2NO2/c20-13-1-5-17(6-2-13)25-18-7-3-16(4-8-18)23-19(24)12-9-14(21)11-15(22)10-12/h1-11H,(H,23,24)
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n/an/a 870n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Onchocerca volvulus L3 larvae chitinase using 20 uM 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as substrate after 10 mins by micr...


J Med Chem 57: 5792-9 (2014)


Article DOI: 10.1021/jm5006435
BindingDB Entry DOI: 10.7270/Q23B61Q3
More data for this
Ligand-Target Pair
Chitinase


(Onchocerca volvulus)
BDBM50022887
PNG
(CHEMBL3298108)
Show SMILES COc1c(I)cc(I)cc1C(=O)Nc1ccc2ccccc2c1
Show InChI InChI=1S/C18H13I2NO2/c1-23-17-15(9-13(19)10-16(17)20)18(22)21-14-7-6-11-4-2-3-5-12(11)8-14/h2-10H,1H3,(H,21,22)
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n/an/a 890n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Onchocerca volvulus L3 larvae chitinase using 20 uM 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as substrate after 10 mins by micr...


J Med Chem 57: 5792-9 (2014)


Article DOI: 10.1021/jm5006435
BindingDB Entry DOI: 10.7270/Q23B61Q3
More data for this
Ligand-Target Pair
Chitinase


(Onchocerca volvulus)
BDBM50022886
PNG
(CHEMBL3298107)
Show SMILES Oc1c(I)cc(I)cc1C(=O)Nc1ccc2ccccc2c1
Show InChI InChI=1S/C17H11I2NO2/c18-12-8-14(16(21)15(19)9-12)17(22)20-13-6-5-10-3-1-2-4-11(10)7-13/h1-9,21H,(H,20,22)
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n/an/a 940n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Onchocerca volvulus L3 larvae chitinase using 20 uM 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as substrate after 10 mins by micr...


J Med Chem 57: 5792-9 (2014)


Article DOI: 10.1021/jm5006435
BindingDB Entry DOI: 10.7270/Q23B61Q3
More data for this
Ligand-Target Pair
Chitinase


(Onchocerca volvulus)
BDBM50022891
PNG
(CHEMBL3298111)
Show SMILES Cc1ccc(cc1)-c1ccc(NC(=O)c2cc(I)cc(I)c2O)cc1
Show InChI InChI=1S/C20H15I2NO2/c1-12-2-4-13(5-3-12)14-6-8-16(9-7-14)23-20(25)17-10-15(21)11-18(22)19(17)24/h2-11,24H,1H3,(H,23,25)
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n/an/a 990n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Onchocerca volvulus L3 larvae chitinase using 20 uM 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as substrate after 10 mins by micr...


J Med Chem 57: 5792-9 (2014)


Article DOI: 10.1021/jm5006435
BindingDB Entry DOI: 10.7270/Q23B61Q3
More data for this
Ligand-Target Pair
Chitinase


(Onchocerca volvulus)
BDBM50022826
PNG
(CHEMBL3298099)
Show SMILES Ic1cc(I)cc(c1)C(=O)Nc1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C19H13I2NO2/c20-14-10-13(11-15(21)12-14)19(23)22-16-6-8-18(9-7-16)24-17-4-2-1-3-5-17/h1-12H,(H,22,23)
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n/an/a 1.06E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Onchocerca volvulus L3 larvae chitinase using 20 uM 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as substrate after 10 mins by micr...


J Med Chem 57: 5792-9 (2014)


Article DOI: 10.1021/jm5006435
BindingDB Entry DOI: 10.7270/Q23B61Q3
More data for this
Ligand-Target Pair
Chitinase


(Onchocerca volvulus)
BDBM50022827
PNG
(CHEMBL3298100)
Show SMILES Cc1ccc(Oc2ccc(NC(=O)c3cc(I)cc(I)c3O)cc2)cc1
Show InChI InChI=1S/C20H15I2NO3/c1-12-2-6-15(7-3-12)26-16-8-4-14(5-9-16)23-20(25)17-10-13(21)11-18(22)19(17)24/h2-11,24H,1H3,(H,23,25)
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n/an/a 1.11E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Onchocerca volvulus L3 larvae chitinase using 20 uM 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as substrate after 10 mins by micr...


J Med Chem 57: 5792-9 (2014)


Article DOI: 10.1021/jm5006435
BindingDB Entry DOI: 10.7270/Q23B61Q3
More data for this
Ligand-Target Pair
Chitinase


(Onchocerca volvulus)
BDBM50022885
PNG
(CHEMBL3298106)
Show SMILES Oc1c(I)cc(I)cc1C(=O)Nc1ccc(Oc2ccccc2Cl)cc1
Show InChI InChI=1S/C19H12ClI2NO3/c20-15-3-1-2-4-17(15)26-13-7-5-12(6-8-13)23-19(25)14-9-11(21)10-16(22)18(14)24/h1-10,24H,(H,23,25)
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n/an/a 1.20E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Onchocerca volvulus L3 larvae chitinase using 20 uM 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as substrate after 10 mins by micr...


J Med Chem 57: 5792-9 (2014)


Article DOI: 10.1021/jm5006435
BindingDB Entry DOI: 10.7270/Q23B61Q3
More data for this
Ligand-Target Pair
Chitinase


(Onchocerca volvulus)
BDBM50022823
PNG
(CHEMBL3297930)
Show SMILES COc1c(I)cc(I)cc1C(=O)Nc1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C20H15I2NO3/c1-25-19-17(11-13(21)12-18(19)22)20(24)23-14-7-9-16(10-8-14)26-15-5-3-2-4-6-15/h2-12H,1H3,(H,23,24)
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n/an/a 1.28E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Onchocerca volvulus L3 larvae chitinase using 20 uM 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as substrate after 10 mins by micr...


J Med Chem 57: 5792-9 (2014)


Article DOI: 10.1021/jm5006435
BindingDB Entry DOI: 10.7270/Q23B61Q3
More data for this
Ligand-Target Pair
Chitinase


(Onchocerca volvulus)
BDBM50022888
PNG
(CHEMBL3298109)
Show SMILES Ic1cc(I)cc(c1)C(=O)Nc1ccc2ccccc2c1
Show InChI InChI=1S/C17H11I2NO/c18-14-7-13(8-15(19)10-14)17(21)20-16-6-5-11-3-1-2-4-12(11)9-16/h1-10H,(H,20,21)
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n/an/a 1.29E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Onchocerca volvulus L3 larvae chitinase using 20 uM 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as substrate after 10 mins by micr...


J Med Chem 57: 5792-9 (2014)


Article DOI: 10.1021/jm5006435
BindingDB Entry DOI: 10.7270/Q23B61Q3
More data for this
Ligand-Target Pair
Chitinase


(Onchocerca volvulus)
BDBM50022828
PNG
(CHEMBL3298101)
Show SMILES Oc1c(I)cc(I)cc1C(=O)Nc1ccc(Oc2ccc(F)cc2)cc1
Show InChI InChI=1S/C19H12FI2NO3/c20-11-1-5-14(6-2-11)26-15-7-3-13(4-8-15)23-19(25)16-9-12(21)10-17(22)18(16)24/h1-10,24H,(H,23,25)
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n/an/a 1.57E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Onchocerca volvulus L3 larvae chitinase using 20 uM 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as substrate after 10 mins by micr...


J Med Chem 57: 5792-9 (2014)


Article DOI: 10.1021/jm5006435
BindingDB Entry DOI: 10.7270/Q23B61Q3
More data for this
Ligand-Target Pair
Chitinase


(Onchocerca volvulus)
BDBM50063753
PNG
(CHEMBL12131 | Closantel | N-(5-chloro-4-((4-chloro...)
Show SMILES Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O
Show InChI InChI=1S/C22H14Cl2I2N2O2/c1-11-6-15(17(10-27)12-2-4-13(23)5-3-12)18(24)9-20(11)28-22(30)16-7-14(25)8-19(26)21(16)29/h2-9,17,29H,1H3,(H,28,30)
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n/an/a 1.60E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Onchocerca volvulus L3 larvae chitinase using 20 uM 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as substrate after 10 mins by micr...


J Med Chem 57: 5792-9 (2014)


Article DOI: 10.1021/jm5006435
BindingDB Entry DOI: 10.7270/Q23B61Q3
More data for this
Ligand-Target Pair
Chitinase


(Onchocerca volvulus)
BDBM50022842
PNG
(CHEMBL3298105)
Show SMILES Oc1c(I)cc(I)cc1C(=O)Nc1ccc(Oc2cccc(Cl)c2)cc1
Show InChI InChI=1S/C19H12ClI2NO3/c20-11-2-1-3-15(8-11)26-14-6-4-13(5-7-14)23-19(25)16-9-12(21)10-17(22)18(16)24/h1-10,24H,(H,23,25)
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n/an/a 1.74E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Onchocerca volvulus L3 larvae chitinase using 20 uM 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as substrate after 10 mins by micr...


J Med Chem 57: 5792-9 (2014)


Article DOI: 10.1021/jm5006435
BindingDB Entry DOI: 10.7270/Q23B61Q3
More data for this
Ligand-Target Pair
Chitinase


(Onchocerca volvulus)
BDBM50022824
PNG
(CHEMBL3298097)
Show SMILES CN(C(=O)c1cc(I)cc(I)c1O)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C20H15I2NO3/c1-23(20(25)17-11-13(21)12-18(22)19(17)24)14-7-9-16(10-8-14)26-15-5-3-2-4-6-15/h2-12,24H,1H3
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n/an/a 1.81E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Onchocerca volvulus L3 larvae chitinase using 20 uM 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as substrate after 10 mins by micr...


J Med Chem 57: 5792-9 (2014)


Article DOI: 10.1021/jm5006435
BindingDB Entry DOI: 10.7270/Q23B61Q3
More data for this
Ligand-Target Pair
Chitinase


(Onchocerca volvulus)
BDBM50022822
PNG
(CHEMBL483713)
Show SMILES Oc1c(I)cc(I)cc1C(=O)Nc1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C19H13I2NO3/c20-12-10-16(18(23)17(21)11-12)19(24)22-13-6-8-15(9-7-13)25-14-4-2-1-3-5-14/h1-11,23H,(H,22,24)
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n/an/a 1.98E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Onchocerca volvulus L3 larvae chitinase using 20 uM 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as substrate after 10 mins by micr...


J Med Chem 57: 5792-9 (2014)


Article DOI: 10.1021/jm5006435
BindingDB Entry DOI: 10.7270/Q23B61Q3
More data for this
Ligand-Target Pair
Chitinase


(Onchocerca volvulus)
BDBM50022825
PNG
(CHEMBL3298098)
Show SMILES COc1c(I)cc(I)cc1C(=O)N(C)c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C21H17I2NO3/c1-24(21(25)18-12-14(22)13-19(23)20(18)26-2)15-8-10-17(11-9-15)27-16-6-4-3-5-7-16/h3-13H,1-2H3
UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.71E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Onchocerca volvulus L3 larvae chitinase using 20 uM 4-methylumbelliferyl-N,N',N''-beta-chitotrioside as substrate after 10 mins by micr...


J Med Chem 57: 5792-9 (2014)


Article DOI: 10.1021/jm5006435
BindingDB Entry DOI: 10.7270/Q23B61Q3
More data for this
Ligand-Target Pair