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Compile Data Set for Download or QSAR

Found 660 hits with Last Name = 'dhanya' and Initial = 'rp'   
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
Phosphoethanolamine/phosphocholine phosphatase


(Homo sapiens (Human))
BDBM45772
PNG
(3-(3-keto-1,2-benzothiazol-2-yl)-N,N-dimethyl-benz...)
Show SMILES CN(C)C(=O)c1cccc(c1)-n1sc2ccccc2c1=O
Show InChI InChI=1S/C16H14N2O2S/c1-17(2)15(19)11-6-5-7-12(10-11)18-16(20)13-8-3-4-9-14(13)21-18/h3-10H,1-2H3
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n/an/a 140n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of PHOSPHO1 phosphoethanolamine activity (unknown origin) assessed as amount of inorganic phosphate release after 30 mins


Bioorg Med Chem Lett 24: 4308-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.013
BindingDB Entry DOI: 10.7270/Q2GX4D7W
More data for this
Ligand-Target Pair
Phosphoethanolamine/phosphocholine phosphatase


(Homo sapiens (Human))
BDBM34966
PNG
(3-(3-keto-1,2-benzothiazol-2-yl)-N,N-dimethyl-benz...)
Show SMILES CN(C)S(=O)(=O)c1cccc(c1)-n1sc2ccccc2c1=O
Show InChI InChI=1S/C15H14N2O3S2/c1-16(2)22(19,20)12-7-5-6-11(10-12)17-15(18)13-8-3-4-9-14(13)21-17/h3-10H,1-2H3
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n/an/a 500n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of PHOSPHO1 phosphoethanolamine activity (unknown origin) assessed as amount of inorganic phosphate release after 30 mins


Bioorg Med Chem Lett 24: 4308-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.013
BindingDB Entry DOI: 10.7270/Q2GX4D7W
More data for this
Ligand-Target Pair
Phosphoethanolamine/phosphocholine phosphatase


(Homo sapiens (Human))
BDBM46037
PNG
(MLS-0315805.0001 | N,N-diethyl-3-(3-keto-1,2-benzo...)
Show SMILES CCN(CC)S(=O)(=O)c1cccc(c1)-n1sc2ccccc2c1=O
Show InChI InChI=1S/C17H18N2O3S2/c1-3-18(4-2)24(21,22)14-9-7-8-13(12-14)19-17(20)15-10-5-6-11-16(15)23-19/h5-12H,3-4H2,1-2H3
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n/an/a 560n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of PHOSPHO1 phosphoethanolamine activity (unknown origin) assessed as amount of inorganic phosphate release after 30 mins


Bioorg Med Chem Lett 24: 4308-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.013
BindingDB Entry DOI: 10.7270/Q2GX4D7W
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Homo sapiens (Human))
BDBM46036
PNG
(2-[[3-(3-keto-1,2-benzothiazol-2-yl)phenyl]sulfony...)
Show SMILES OC(=O)c1ccccc1NS(=O)(=O)c1cccc(c1)-n1sc2ccccc2c1=O
Show InChI InChI=1S/C20H14N2O5S2/c23-19-16-9-2-4-11-18(16)28-22(19)13-6-5-7-14(12-13)29(26,27)21-17-10-3-1-8-15(17)20(24)25/h1-12,21H,(H,24,25)
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n/an/a 710n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of phosphomannose isomerase (unknown origin)


Bioorg Med Chem Lett 24: 4308-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.013
BindingDB Entry DOI: 10.7270/Q2GX4D7W
More data for this
Ligand-Target Pair
Phosphoethanolamine/phosphocholine phosphatase


(Homo sapiens (Human))
BDBM61910
PNG
(6-fluoranyl-2-phenyl-1,2-benzothiazol-3-one | 6-fl...)
Show SMILES Fc1ccc2c(c1)sn(-c1ccccc1)c2=O
Show InChI InChI=1S/C13H8FNOS/c14-9-6-7-11-12(8-9)17-15(13(11)16)10-4-2-1-3-5-10/h1-8H
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n/an/a 790n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of PHOSPHO1 phosphoethanolamine activity (unknown origin) assessed as amount of inorganic phosphate release after 30 mins


Bioorg Med Chem Lett 24: 4308-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.013
BindingDB Entry DOI: 10.7270/Q2GX4D7W
More data for this
Ligand-Target Pair
Phosphoethanolamine/phosphocholine phosphatase


(Homo sapiens (Human))
BDBM46036
PNG
(2-[[3-(3-keto-1,2-benzothiazol-2-yl)phenyl]sulfony...)
Show SMILES OC(=O)c1ccccc1NS(=O)(=O)c1cccc(c1)-n1sc2ccccc2c1=O
Show InChI InChI=1S/C20H14N2O5S2/c23-19-16-9-2-4-11-18(16)28-22(19)13-6-5-7-14(12-13)29(26,27)21-17-10-3-1-8-15(17)20(24)25/h1-12,21H,(H,24,25)
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n/an/a 810n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of PHOSPHO1 phosphoethanolamine activity (unknown origin) assessed as amount of inorganic phosphate release after 30 mins


Bioorg Med Chem Lett 24: 4308-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.013
BindingDB Entry DOI: 10.7270/Q2GX4D7W
More data for this
Ligand-Target Pair
Phosphoethanolamine/phosphocholine phosphatase


(Homo sapiens (Human))
BDBM46044
PNG
(3-(3-keto-1,2-benzothiazol-2-yl)benzoic acid methy...)
Show SMILES COC(=O)c1cccc(c1)-n1sc2ccccc2c1=O
Show InChI InChI=1S/C15H11NO3S/c1-19-15(18)10-5-4-6-11(9-10)16-14(17)12-7-2-3-8-13(12)20-16/h2-9H,1H3
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n/an/a 820n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of PHOSPHO1 phosphoethanolamine activity (unknown origin) assessed as amount of inorganic phosphate release after 30 mins


Bioorg Med Chem Lett 24: 4308-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.013
BindingDB Entry DOI: 10.7270/Q2GX4D7W
More data for this
Ligand-Target Pair
Phosphoethanolamine/phosphocholine phosphatase


(Homo sapiens (Human))
BDBM46667
PNG
(2-phenyl-1,2-benzothiazol-3-one | 2-phenyl-1,2-ben...)
Show SMILES O=c1n(sc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C13H9NOS/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
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n/an/a 940n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of PHOSPHO1 phosphoethanolamine activity (unknown origin) assessed as amount of inorganic phosphate release after 30 mins


Bioorg Med Chem Lett 24: 4308-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.013
BindingDB Entry DOI: 10.7270/Q2GX4D7W
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Homo sapiens (Human))
BDBM46620
PNG
(6-fluoranyl-2-(4-methoxyphenyl)-1,2-benzothiazol-3...)
Show SMILES COc1ccc(cc1)-n1sc2cc(F)ccc2c1=O
Show InChI InChI=1S/C14H10FNO2S/c1-18-11-5-3-10(4-6-11)16-14(17)12-7-2-9(15)8-13(12)19-16/h2-8H,1H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of phosphomannose isomerase (unknown origin)


Bioorg Med Chem Lett 24: 4308-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.013
BindingDB Entry DOI: 10.7270/Q2GX4D7W
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Homo sapiens (Human))
BDBM44446
PNG
(4-[2-[[(5Z)-5-(3-indolylidene)-4-(2-methoxyethyl)-...)
Show SMILES CCOC(=O)N1CCN(CC1)C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1CCOC
Show InChI InChI=1S/C22H28N6O4S/c1-3-32-22(30)27-10-8-26(9-11-27)19(29)15-33-21-25-24-20(28(21)12-13-31-2)17-14-23-18-7-5-4-6-16(17)18/h4-7,14,23H,3,8-13,15H2,1-2H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human purified phosphomannose isomerase


J Med Chem 54: 3661-8 (2011)


Article DOI: 10.1021/jm101401a
BindingDB Entry DOI: 10.7270/Q28C9WKP
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Homo sapiens (Human))
BDBM44461
PNG
(5-[(2-methoxyphenyl)-oxomethoxy]-1-phenyl-3-pyrazo...)
Show SMILES CCOC(=O)c1cc(OC(=O)c2ccccc2OC)n(n1)-c1ccccc1
Show InChI InChI=1S/C20H18N2O5/c1-3-26-20(24)16-13-18(22(21-16)14-9-5-4-6-10-14)27-19(23)15-11-7-8-12-17(15)25-2/h4-13H,3H2,1-2H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human purified phosphomannose isomerase


J Med Chem 54: 3661-8 (2011)


Article DOI: 10.1021/jm101401a
BindingDB Entry DOI: 10.7270/Q28C9WKP
More data for this
Ligand-Target Pair
Phosphoethanolamine/phosphocholine phosphatase


(Homo sapiens (Human))
BDBM46058
PNG
(3-(3-keto-1,2-benzothiazol-2-yl)benzoic acid | 3-(...)
Show SMILES OC(=O)c1cccc(c1)-n1sc2ccccc2c1=O
Show InChI InChI=1S/C14H9NO3S/c16-13-11-6-1-2-7-12(11)19-15(13)10-5-3-4-9(8-10)14(17)18/h1-8H,(H,17,18)
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n/an/a 1.10E+3n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of PHOSPHO1 phosphoethanolamine activity (unknown origin) assessed as amount of inorganic phosphate release after 30 mins


Bioorg Med Chem Lett 24: 4308-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.013
BindingDB Entry DOI: 10.7270/Q2GX4D7W
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Homo sapiens (Human))
BDBM46060
PNG
(2-(2,5-dimethylphenyl)-6-fluoranyl-1,2-benzothiazo...)
Show SMILES Cc1ccc(C)c(c1)-n1sc2cc(F)ccc2c1=O
Show InChI InChI=1S/C15H12FNOS/c1-9-3-4-10(2)13(7-9)17-15(18)12-6-5-11(16)8-14(12)19-17/h3-8H,1-2H3
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n/an/a 1.10E+3n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of phosphomannose isomerase (unknown origin)


Bioorg Med Chem Lett 24: 4308-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.013
BindingDB Entry DOI: 10.7270/Q2GX4D7W
More data for this
Ligand-Target Pair
Phosphoethanolamine/phosphocholine phosphatase


(Homo sapiens (Human))
BDBM46035
PNG
(2-(4-chloranyl-3-morpholin-4-ylsulfonyl-phenyl)-1,...)
Show SMILES Clc1ccc(cc1S(=O)(=O)N1CCOCC1)-n1sc2ccccc2c1=O
Show InChI InChI=1S/C17H15ClN2O4S2/c18-14-6-5-12(20-17(21)13-3-1-2-4-15(13)25-20)11-16(14)26(22,23)19-7-9-24-10-8-19/h1-6,11H,7-10H2
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n/an/a 1.10E+3n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of PHOSPHO1 phosphoethanolamine activity (unknown origin) assessed as amount of inorganic phosphate release after 30 mins


Bioorg Med Chem Lett 24: 4308-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.013
BindingDB Entry DOI: 10.7270/Q2GX4D7W
More data for this
Ligand-Target Pair
Phosphoethanolamine/phosphocholine phosphatase


(Homo sapiens (Human))
BDBM46038
PNG
(4-(3-keto-1,2-benzothiazol-2-yl)benzoic acid ethyl...)
Show SMILES CCOC(=O)c1ccc(cc1)-n1sc2ccccc2c1=O
Show InChI InChI=1S/C16H13NO3S/c1-2-20-16(19)11-7-9-12(10-8-11)17-15(18)13-5-3-4-6-14(13)21-17/h3-10H,2H2,1H3
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n/an/a 1.20E+3n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of PHOSPHO1 phosphoethanolamine activity (unknown origin) assessed as amount of inorganic phosphate release after 30 mins


Bioorg Med Chem Lett 24: 4308-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.013
BindingDB Entry DOI: 10.7270/Q2GX4D7W
More data for this
Ligand-Target Pair
Phosphoethanolamine/phosphocholine phosphatase


(Homo sapiens (Human))
BDBM34336
PNG
(2-(2-morpholin-4-yl-5-morpholin-4-ylsulfonyl-pheny...)
Show SMILES O=c1n(sc2ccccc12)-c1cc(ccc1N1CCOCC1)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C21H23N3O5S2/c25-21-17-3-1-2-4-20(17)30-24(21)19-15-16(31(26,27)23-9-13-29-14-10-23)5-6-18(19)22-7-11-28-12-8-22/h1-6,15H,7-14H2
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n/an/a 1.20E+3n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of PHOSPHO1 phosphoethanolamine activity (unknown origin) assessed as amount of inorganic phosphate release after 30 mins


Bioorg Med Chem Lett 24: 4308-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.013
BindingDB Entry DOI: 10.7270/Q2GX4D7W
More data for this
Ligand-Target Pair
Phosphoethanolamine/phosphocholine phosphatase


(Homo sapiens (Human))
BDBM34737
PNG
(2-(4-methylphenyl)-1,2-benzisothiazol-3(2H)-one | ...)
Show SMILES Cc1ccc(cc1)-n1sc2ccccc2c1=O
Show InChI InChI=1S/C14H11NOS/c1-10-6-8-11(9-7-10)15-14(16)12-4-2-3-5-13(12)17-15/h2-9H,1H3
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n/an/a 1.30E+3n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of PHOSPHO1 phosphoethanolamine activity (unknown origin) assessed as amount of inorganic phosphate release after 30 mins


Bioorg Med Chem Lett 24: 4308-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.013
BindingDB Entry DOI: 10.7270/Q2GX4D7W
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Homo sapiens (Human))
BDBM61910
PNG
(6-fluoranyl-2-phenyl-1,2-benzothiazol-3-one | 6-fl...)
Show SMILES Fc1ccc2c(c1)sn(-c1ccccc1)c2=O
Show InChI InChI=1S/C13H8FNOS/c14-9-6-7-11-12(8-9)17-15(13(11)16)10-4-2-1-3-5-10/h1-8H
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n/an/a 1.30E+3n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of phosphomannose isomerase (unknown origin)


Bioorg Med Chem Lett 24: 4308-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.013
BindingDB Entry DOI: 10.7270/Q2GX4D7W
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Homo sapiens (Human))
BDBM44443
PNG
(2-[1,3-bis(oxidanylidene)isoindol-2-yl]-N-[3-cyano...)
Show SMILES CC(C)CC(N1C(=O)c2ccccc2C1=O)C(=O)Nc1oc(-c2ccco2)c(-c2ccco2)c1C#N
Show InChI InChI=1S/C27H21N3O6/c1-15(2)13-19(30-26(32)16-7-3-4-8-17(16)27(30)33)24(31)29-25-18(14-28)22(20-9-5-11-34-20)23(36-25)21-10-6-12-35-21/h3-12,15,19H,13H2,1-2H3,(H,29,31)
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n/an/a 1.30E+3n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human purified phosphomannose isomerase


J Med Chem 54: 3661-8 (2011)


Article DOI: 10.1021/jm101401a
BindingDB Entry DOI: 10.7270/Q28C9WKP
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Homo sapiens (Human))
BDBM46732
PNG
(2-(4-chlorophenyl)-5-fluoranyl-1,2-benzothiazol-3-...)
Show SMILES Fc1ccc2sn(-c3ccc(Cl)cc3)c(=O)c2c1
Show InChI InChI=1S/C13H7ClFNOS/c14-8-1-4-10(5-2-8)16-13(17)11-7-9(15)3-6-12(11)18-16/h1-7H
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n/an/a 1.80E+3n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human purified phosphomannose isomerase


J Med Chem 54: 3661-8 (2011)


Article DOI: 10.1021/jm101401a
BindingDB Entry DOI: 10.7270/Q28C9WKP
More data for this
Ligand-Target Pair
Phosphoethanolamine/phosphocholine phosphatase


(Homo sapiens (Human))
BDBM46655
PNG
(2-(3-chloranyl-4-fluoranyl-phenyl)-1,2-benzothiazo...)
Show SMILES Fc1ccc(cc1Cl)-n1sc2ccccc2c1=O
Show InChI InChI=1S/C13H7ClFNOS/c14-10-7-8(5-6-11(10)15)16-13(17)9-3-1-2-4-12(9)18-16/h1-7H
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n/an/a 1.80E+3n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of PHOSPHO1 phosphoethanolamine activity (unknown origin) assessed as amount of inorganic phosphate release after 30 mins


Bioorg Med Chem Lett 24: 4308-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.013
BindingDB Entry DOI: 10.7270/Q2GX4D7W
More data for this
Ligand-Target Pair
Phosphoethanolamine/phosphocholine phosphatase


(Homo sapiens (Human))
BDBM34340
PNG
(2-(4-methyl-3-piperidin-1-ylsulfonyl-phenyl)-1,2-b...)
Show SMILES Cc1ccc(cc1S(=O)(=O)N1CCCCC1)-n1sc2ccccc2c1=O
Show InChI InChI=1S/C19H20N2O3S2/c1-14-9-10-15(21-19(22)16-7-3-4-8-17(16)25-21)13-18(14)26(23,24)20-11-5-2-6-12-20/h3-4,7-10,13H,2,5-6,11-12H2,1H3
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n/an/a 1.80E+3n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of PHOSPHO1 phosphoethanolamine activity (unknown origin) assessed as amount of inorganic phosphate release after 30 mins


Bioorg Med Chem Lett 24: 4308-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.013
BindingDB Entry DOI: 10.7270/Q2GX4D7W
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Homo sapiens (Human))
BDBM44457
PNG
((4Z)-4-[(2-methylsulfanylanilino)methylidene]-2-ph...)
Show SMILES CSc1ccccc1N=Cc1nc(oc1O)-c1ccccc1 |w:8.8|
Show InChI InChI=1S/C17H14N2O2S/c1-22-15-10-6-5-9-13(15)18-11-14-17(20)21-16(19-14)12-7-3-2-4-8-12/h2-11,20H,1H3
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n/an/a 1.90E+3n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human purified phosphomannose isomerase


J Med Chem 54: 3661-8 (2011)


Article DOI: 10.1021/jm101401a
BindingDB Entry DOI: 10.7270/Q28C9WKP
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Homo sapiens (Human))
BDBM46691
PNG
(2-(4-chlorophenyl)-1,2-benzothiazol-3-one | MLS-03...)
Show SMILES Clc1ccc(cc1)-n1sc2ccccc2c1=O
Show InChI InChI=1S/C13H8ClNOS/c14-9-5-7-10(8-6-9)15-13(16)11-3-1-2-4-12(11)17-15/h1-8H
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n/an/a 1.90E+3n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human purified phosphomannose isomerase


J Med Chem 54: 3661-8 (2011)


Article DOI: 10.1021/jm101401a
BindingDB Entry DOI: 10.7270/Q28C9WKP
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Homo sapiens (Human))
BDBM44445
PNG
(3-(1,3-benzodioxol-5-ylmethyl)-7-(piperidin-1-ylca...)
Show SMILES O=C(N1CCCCC1)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc3OCOc3c1)c2=O
Show InChI InChI=1S/C22H21N3O4S/c26-20(24-8-2-1-3-9-24)15-5-6-16-17(11-15)23-22(30)25(21(16)27)12-14-4-7-18-19(10-14)29-13-28-18/h4-7,10-11H,1-3,8-9,12-13H2,(H,23,30)
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n/an/a 1.90E+3n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human purified phosphomannose isomerase


J Med Chem 54: 3661-8 (2011)


Article DOI: 10.1021/jm101401a
BindingDB Entry DOI: 10.7270/Q28C9WKP
More data for this
Ligand-Target Pair
Phosphoethanolamine/phosphocholine phosphatase


(Homo sapiens (Human))
BDBM45773
PNG
(3-(3-oxidanylidene-1,2-benzothiazol-2-yl)-N-(pheny...)
Show SMILES O=C(NCc1ccccc1)c1cccc(c1)-n1sc2ccccc2c1=O
Show InChI InChI=1S/C21H16N2O2S/c24-20(22-14-15-7-2-1-3-8-15)16-9-6-10-17(13-16)23-21(25)18-11-4-5-12-19(18)26-23/h1-13H,14H2,(H,22,24)
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n/an/a 2.30E+3n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of PHOSPHO1 phosphoethanolamine activity (unknown origin) assessed as amount of inorganic phosphate release after 30 mins


Bioorg Med Chem Lett 24: 4308-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.013
BindingDB Entry DOI: 10.7270/Q2GX4D7W
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Homo sapiens (Human))
BDBM45773
PNG
(3-(3-oxidanylidene-1,2-benzothiazol-2-yl)-N-(pheny...)
Show SMILES O=C(NCc1ccccc1)c1cccc(c1)-n1sc2ccccc2c1=O
Show InChI InChI=1S/C21H16N2O2S/c24-20(22-14-15-7-2-1-3-8-15)16-9-6-10-17(13-16)23-21(25)18-11-4-5-12-19(18)26-23/h1-13H,14H2,(H,22,24)
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n/an/a 2.30E+3n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of phosphomannose isomerase (unknown origin)


Bioorg Med Chem Lett 24: 4308-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.013
BindingDB Entry DOI: 10.7270/Q2GX4D7W
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Homo sapiens (Human))
BDBM34336
PNG
(2-(2-morpholin-4-yl-5-morpholin-4-ylsulfonyl-pheny...)
Show SMILES O=c1n(sc2ccccc12)-c1cc(ccc1N1CCOCC1)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C21H23N3O5S2/c25-21-17-3-1-2-4-20(17)30-24(21)19-15-16(31(26,27)23-9-13-29-14-10-23)5-6-18(19)22-7-11-28-12-8-22/h1-6,15H,7-14H2
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n/an/a 2.60E+3n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of phosphomannose isomerase (unknown origin)


Bioorg Med Chem Lett 24: 4308-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.013
BindingDB Entry DOI: 10.7270/Q2GX4D7W
More data for this
Ligand-Target Pair
Phosphoethanolamine/phosphocholine phosphatase


(Homo sapiens (Human))
BDBM46689
PNG
(2-(3-methylphenyl)-1,2-benzothiazol-3-one | 2-(m-t...)
Show SMILES Cc1cccc(c1)-n1sc2ccccc2c1=O
Show InChI InChI=1S/C14H11NOS/c1-10-5-4-6-11(9-10)15-14(16)12-7-2-3-8-13(12)17-15/h2-9H,1H3
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n/an/a 2.70E+3n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of PHOSPHO1 phosphoethanolamine activity (unknown origin) assessed as amount of inorganic phosphate release after 30 mins


Bioorg Med Chem Lett 24: 4308-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.013
BindingDB Entry DOI: 10.7270/Q2GX4D7W
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Homo sapiens (Human))
BDBM34966
PNG
(3-(3-keto-1,2-benzothiazol-2-yl)-N,N-dimethyl-benz...)
Show SMILES CN(C)S(=O)(=O)c1cccc(c1)-n1sc2ccccc2c1=O
Show InChI InChI=1S/C15H14N2O3S2/c1-16(2)22(19,20)12-7-5-6-11(10-12)17-15(18)13-8-3-4-9-14(13)21-17/h3-10H,1-2H3
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n/an/a 2.80E+3n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of phosphomannose isomerase (unknown origin)


Bioorg Med Chem Lett 24: 4308-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.013
BindingDB Entry DOI: 10.7270/Q2GX4D7W
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Homo sapiens (Human))
BDBM34849
PNG
(6-fluoranyl-2-(2-methylphenyl)-1,2-benzothiazol-3-...)
Show SMILES Cc1ccccc1-n1sc2cc(F)ccc2c1=O
Show InChI InChI=1S/C14H10FNOS/c1-9-4-2-3-5-12(9)16-14(17)11-7-6-10(15)8-13(11)18-16/h2-8H,1H3
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n/an/a 2.90E+3n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human purified phosphomannose isomerase


J Med Chem 54: 3661-8 (2011)


Article DOI: 10.1021/jm101401a
BindingDB Entry DOI: 10.7270/Q28C9WKP
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Homo sapiens (Human))
BDBM34340
PNG
(2-(4-methyl-3-piperidin-1-ylsulfonyl-phenyl)-1,2-b...)
Show SMILES Cc1ccc(cc1S(=O)(=O)N1CCCCC1)-n1sc2ccccc2c1=O
Show InChI InChI=1S/C19H20N2O3S2/c1-14-9-10-15(21-19(22)16-7-3-4-8-17(16)25-21)13-18(14)26(23,24)20-11-5-2-6-12-20/h3-4,7-10,13H,2,5-6,11-12H2,1H3
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n/an/a 3.10E+3n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of phosphomannose isomerase (unknown origin)


Bioorg Med Chem Lett 24: 4308-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.013
BindingDB Entry DOI: 10.7270/Q2GX4D7W
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Homo sapiens (Human))
BDBM44382
PNG
(3-(2-Chloro-phenyl)-7-methyl-7H-pyrazolo[4,3-e][1,...)
Show SMILES Cn1ncc2c1ncn1c(nnc21)-c1ccccc1Cl
Show InChI InChI=1S/C13H9ClN6/c1-19-11-9(6-16-19)13-18-17-12(20(13)7-15-11)8-4-2-3-5-10(8)14/h2-7H,1H3
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n/an/a 3.10E+3n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human purified phosphomannose isomerase


J Med Chem 54: 3661-8 (2011)


Article DOI: 10.1021/jm101401a
BindingDB Entry DOI: 10.7270/Q28C9WKP
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Homo sapiens (Human))
BDBM46058
PNG
(3-(3-keto-1,2-benzothiazol-2-yl)benzoic acid | 3-(...)
Show SMILES OC(=O)c1cccc(c1)-n1sc2ccccc2c1=O
Show InChI InChI=1S/C14H9NO3S/c16-13-11-6-1-2-7-12(11)19-15(13)10-5-3-4-9(8-10)14(17)18/h1-8H,(H,17,18)
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n/an/a 3.30E+3n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of phosphomannose isomerase (unknown origin)


Bioorg Med Chem Lett 24: 4308-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.013
BindingDB Entry DOI: 10.7270/Q2GX4D7W
More data for this
Ligand-Target Pair
Phosphoethanolamine/phosphocholine phosphatase


(Homo sapiens (Human))
BDBM46060
PNG
(2-(2,5-dimethylphenyl)-6-fluoranyl-1,2-benzothiazo...)
Show SMILES Cc1ccc(C)c(c1)-n1sc2cc(F)ccc2c1=O
Show InChI InChI=1S/C15H12FNOS/c1-9-3-4-10(2)13(7-9)17-15(18)12-6-5-11(16)8-14(12)19-17/h3-8H,1-2H3
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n/an/a 3.30E+3n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of PHOSPHO1 phosphoethanolamine activity (unknown origin) assessed as amount of inorganic phosphate release after 30 mins


Bioorg Med Chem Lett 24: 4308-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.013
BindingDB Entry DOI: 10.7270/Q2GX4D7W
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Homo sapiens (Human))
BDBM46079
PNG
(2-(4-fluorophenyl)-1,2-benzothiazol-3-one | MLS-03...)
Show SMILES Fc1ccc(cc1)-n1sc2ccccc2c1=O
Show InChI InChI=1S/C13H8FNOS/c14-9-5-7-10(8-6-9)15-13(16)11-3-1-2-4-12(11)17-15/h1-8H
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n/an/a 3.40E+3n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of phosphomannose isomerase (unknown origin)


Bioorg Med Chem Lett 24: 4308-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.013
BindingDB Entry DOI: 10.7270/Q2GX4D7W
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Homo sapiens (Human))
BDBM44453
PNG
(MLS000102133 | N-[(1,2-dimethyl-5-indolyl)methyl]-...)
Show SMILES Cc1cc2cc(CNC(=O)c3ccc(cc3)S(=O)(=O)N3CCCCC3)ccc2n1C
Show InChI InChI=1S/C23H27N3O3S/c1-17-14-20-15-18(6-11-22(20)25(17)2)16-24-23(27)19-7-9-21(10-8-19)30(28,29)26-12-4-3-5-13-26/h6-11,14-15H,3-5,12-13,16H2,1-2H3,(H,24,27)
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n/an/a 3.40E+3n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human purified phosphomannose isomerase


J Med Chem 54: 3661-8 (2011)


Article DOI: 10.1021/jm101401a
BindingDB Entry DOI: 10.7270/Q28C9WKP
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Homo sapiens (Human))
BDBM50057715
PNG
(CHEMBL3322971)
Show SMILES Fc1ccc(cc1)-n1sc2cc(F)ccc2c1=O
Show InChI InChI=1S/C13H7F2NOS/c14-8-1-4-10(5-2-8)16-13(17)11-6-3-9(15)7-12(11)18-16/h1-7H
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n/an/a 3.60E+3n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of phosphomannose isomerase (unknown origin)


Bioorg Med Chem Lett 24: 4308-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.013
BindingDB Entry DOI: 10.7270/Q2GX4D7W
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Homo sapiens (Human))
BDBM44460
PNG
(1-Amino-4-bromo-anthraquinone | 1-amino-4-bromo-9,...)
Show SMILES Nc1ccc(Br)c2C(=O)c3ccccc3C(=O)c12
Show InChI InChI=1S/C14H8BrNO2/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6H,16H2
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n/an/a 3.60E+3n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human purified phosphomannose isomerase


J Med Chem 54: 3661-8 (2011)


Article DOI: 10.1021/jm101401a
BindingDB Entry DOI: 10.7270/Q28C9WKP
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Homo sapiens (Human))
BDBM46694
PNG
(2-(3-methoxyphenyl)-1,2-benzothiazol-3-one | MLS-0...)
Show SMILES COc1cccc(c1)-n1sc2ccccc2c1=O
Show InChI InChI=1S/C14H11NO2S/c1-17-11-6-4-5-10(9-11)15-14(16)12-7-2-3-8-13(12)18-15/h2-9H,1H3
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n/an/a 3.70E+3n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human purified phosphomannose isomerase


J Med Chem 54: 3661-8 (2011)


Article DOI: 10.1021/jm101401a
BindingDB Entry DOI: 10.7270/Q28C9WKP
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Homo sapiens (Human))
BDBM34737
PNG
(2-(4-methylphenyl)-1,2-benzisothiazol-3(2H)-one | ...)
Show SMILES Cc1ccc(cc1)-n1sc2ccccc2c1=O
Show InChI InChI=1S/C14H11NOS/c1-10-6-8-11(9-7-10)15-14(16)12-4-2-3-5-13(12)17-15/h2-9H,1H3
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n/an/a 3.90E+3n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of phosphomannose isomerase (unknown origin)


Bioorg Med Chem Lett 24: 4308-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.013
BindingDB Entry DOI: 10.7270/Q2GX4D7W
More data for this
Ligand-Target Pair
Phosphoethanolamine/phosphocholine phosphatase


(Homo sapiens (Human))
BDBM46043
PNG
(2-(2,5-dimethylphenyl)-1,2-benzothiazol-3-one | ML...)
Show SMILES Cc1ccc(C)c(c1)-n1sc2ccccc2c1=O
Show InChI InChI=1S/C15H13NOS/c1-10-7-8-11(2)13(9-10)16-15(17)12-5-3-4-6-14(12)18-16/h3-9H,1-2H3
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n/an/a 4.00E+3n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of PHOSPHO1 phosphoethanolamine activity (unknown origin) assessed as amount of inorganic phosphate release after 30 mins


Bioorg Med Chem Lett 24: 4308-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.013
BindingDB Entry DOI: 10.7270/Q2GX4D7W
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50335242
PNG
(3-Chloro-3'-((2-cyclopentyl-3-oxo-2,3-dihydrobenzo...)
Show SMILES OC(=O)c1cc(ccc1Cl)-c1cccc(COc2ccc3c(c2)sn(C2CCCC2)c3=O)c1
Show InChI InChI=1S/C26H22ClNO4S/c27-23-11-8-18(13-22(23)26(30)31)17-5-3-4-16(12-17)15-32-20-9-10-21-24(14-20)33-28(25(21)29)19-6-1-2-7-19/h3-5,8-14,19H,1-2,6-7,15H2,(H,30,31)
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n/an/a 4.00E+3n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes


J Med Chem 55: 9434-45 (2012)


Article DOI: 10.1021/jm3005306
BindingDB Entry DOI: 10.7270/Q2RX9D78
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Homo sapiens (Human))
BDBM46692
PNG
(2-(3-iodanylphenyl)-1,2-benzothiazol-3-one | 2-(3-...)
Show SMILES Ic1cccc(c1)-n1sc2ccccc2c1=O
Show InChI InChI=1S/C13H8INOS/c14-9-4-3-5-10(8-9)15-13(16)11-6-1-2-7-12(11)17-15/h1-8H
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n/an/a 4.30E+3n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human purified phosphomannose isomerase


J Med Chem 54: 3661-8 (2011)


Article DOI: 10.1021/jm101401a
BindingDB Entry DOI: 10.7270/Q28C9WKP
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Homo sapiens (Human))
BDBM46731
PNG
(5-fluoranyl-2-(2-fluorophenyl)-1,2-benzothiazol-3-...)
Show SMILES Fc1ccc2sn(-c3ccccc3F)c(=O)c2c1
Show InChI InChI=1S/C13H7F2NOS/c14-8-5-6-12-9(7-8)13(17)16(18-12)11-4-2-1-3-10(11)15/h1-7H
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n/an/a 4.30E+3n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human purified phosphomannose isomerase


J Med Chem 54: 3661-8 (2011)


Article DOI: 10.1021/jm101401a
BindingDB Entry DOI: 10.7270/Q28C9WKP
More data for this
Ligand-Target Pair
Phosphoethanolamine/phosphocholine phosphatase


(Homo sapiens (Human))
BDBM46628
PNG
(2-(2,3-dimethylphenyl)-6-fluoranyl-1,2-benzothiazo...)
Show SMILES Cc1cccc(c1C)-n1sc2cc(F)ccc2c1=O
Show InChI InChI=1S/C15H12FNOS/c1-9-4-3-5-13(10(9)2)17-15(18)12-7-6-11(16)8-14(12)19-17/h3-8H,1-2H3
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n/an/a 4.70E+3n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of PHOSPHO1 phosphoethanolamine activity (unknown origin) assessed as amount of inorganic phosphate release after 30 mins


Bioorg Med Chem Lett 24: 4308-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.013
BindingDB Entry DOI: 10.7270/Q2GX4D7W
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Homo sapiens (Human))
BDBM46695
PNG
(2-(3-chlorophenyl)-1,2-benzothiazol-3-one | MLS-03...)
Show SMILES Clc1cccc(c1)-n1sc2ccccc2c1=O
Show InChI InChI=1S/C13H8ClNOS/c14-9-4-3-5-10(8-9)15-13(16)11-6-1-2-7-12(11)17-15/h1-8H
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n/an/a 4.80E+3n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of phosphomannose isomerase (unknown origin)


Bioorg Med Chem Lett 24: 4308-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.013
BindingDB Entry DOI: 10.7270/Q2GX4D7W
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Homo sapiens (Human))
BDBM44454
PNG
(2-(2-furanylmethylidene)-5-(3-methoxyphenyl)-7-met...)
Show SMILES CCOC(=O)C1=C(C)N=c2sc(=Cc3ccco3)c(=O)n2C1c1cccc(OC)c1 |c:5,t:8|
Show InChI InChI=1S/C22H20N2O5S/c1-4-28-21(26)18-13(2)23-22-24(19(18)14-7-5-8-15(11-14)27-3)20(25)17(30-22)12-16-9-6-10-29-16/h5-12,19H,4H2,1-3H3
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n/an/a 4.80E+3n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human purified phosphomannose isomerase


J Med Chem 54: 3661-8 (2011)


Article DOI: 10.1021/jm101401a
BindingDB Entry DOI: 10.7270/Q28C9WKP
More data for this
Ligand-Target Pair
Phosphoethanolamine/phosphocholine phosphatase


(Homo sapiens (Human))
BDBM46079
PNG
(2-(4-fluorophenyl)-1,2-benzothiazol-3-one | MLS-03...)
Show SMILES Fc1ccc(cc1)-n1sc2ccccc2c1=O
Show InChI InChI=1S/C13H8FNOS/c14-9-5-7-10(8-6-9)15-13(16)11-3-1-2-4-12(11)17-15/h1-8H
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n/an/a 4.90E+3n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of PHOSPHO1 phosphoethanolamine activity (unknown origin) assessed as amount of inorganic phosphate release after 30 mins


Bioorg Med Chem Lett 24: 4308-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.013
BindingDB Entry DOI: 10.7270/Q2GX4D7W
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Homo sapiens (Human))
BDBM44441
PNG
(MLS000098295 | SMR000066971 | cid_2998095)
Show SMILES Cc1nn(c2N=C3C=CC(=CN3C(c12)c1cccnc1)S(=O)(=O)N1CCCCC1)-c1ccccc1 |c:7,9,t:5|
Show InChI InChI=1S/C26H26N6O2S/c1-19-24-25(20-9-8-14-27-17-20)31-18-22(35(33,34)30-15-6-3-7-16-30)12-13-23(31)28-26(24)32(29-19)21-10-4-2-5-11-21/h2,4-5,8-14,17-18,25H,3,6-7,15-16H2,1H3
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n/an/a 4.90E+3n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human purified phosphomannose isomerase


J Med Chem 54: 3661-8 (2011)


Article DOI: 10.1021/jm101401a
BindingDB Entry DOI: 10.7270/Q28C9WKP
More data for this
Ligand-Target Pair
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