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Compile Data Set for Download or QSAR

Found 51 hits with Last Name = 'martin' and Initial = 'ac'   
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
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50125265
PNG
(CHEMBL204021 | N-(2-Diethylamino-ethyl)-2-[2-(4-fl...)
Show SMILES CCN(CC)CCN(Cc1ccc(cc1)-c1ccc(cc1)C(F)(F)F)C(=O)Cn1c2CCCc2c(=O)nc1SCc1ccc(F)cc1
Show InChI InChI=1S/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3
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n/an/a 0.0490n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Lp-PLA2 using 2-thio-PAF as substrate after 20 mins by CPM-based fluorescence assay


J Med Chem 59: 5356-67 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60R0G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50182422
PNG
(CHEMBL3818650)
Show SMILES COC(CO)Cn1ccc(Nc2cc(c(C)cc2OCCN)-c2ccccc2C)n1
Show InChI InChI=1/C23H30N4O3/c1-16-6-4-5-7-19(16)20-13-21(22(12-17(20)2)30-11-9-24)25-23-8-10-27(26-23)14-18(15-28)29-3/h4-8,10,12-13,18,28H,9,11,14-15,24H2,1-3H3,(H,25,26)
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n/an/a 1.40n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Lp-PLA2 using 2-thio-PAF as substrate after 20 mins by CPM-based fluorescence assay


J Med Chem 59: 5356-67 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60R0G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50182421
PNG
(CHEMBL3817896)
Show SMILES COC(CO)Cc1csc(Nc2cc(c(C)cc2OCCN)-c2ccccc2C)n1
Show InChI InChI=1/C23H29N3O3S/c1-15-6-4-5-7-19(15)20-12-21(22(10-16(20)2)29-9-8-24)26-23-25-17(14-30-23)11-18(13-27)28-3/h4-7,10,12,14,18,27H,8-9,11,13,24H2,1-3H3,(H,25,26)
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n/an/a 2.40n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Lp-PLA2 using 2-thio-PAF as substrate after 20 mins by CPM-based fluorescence assay


J Med Chem 59: 5356-67 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60R0G
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50182420
PNG
(CHEMBL3819600)
Show SMILES COC(CO)Cc1csc(Nc2cc(c(C)cc2OC)-c2ccccc2C)n1
Show InChI InChI=1/C22H26N2O3S/c1-14-7-5-6-8-18(14)19-11-20(21(27-4)9-15(19)2)24-22-23-16(13-28-22)10-17(12-25)26-3/h5-9,11,13,17,25H,10,12H2,1-4H3,(H,23,24)
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n/an/a 3.60n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Lp-PLA2 using 2-thio-PAF as substrate after 20 mins by CPM-based fluorescence assay


J Med Chem 59: 5356-67 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60R0G
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50182419
PNG
(CHEMBL3819444)
Show SMILES COC(CO)Cc1csc(Nc2ccc(C)c(c2)-c2ccccc2C)n1
Show InChI InChI=1/C21H24N2O2S/c1-14-6-4-5-7-19(14)20-11-16(9-8-15(20)2)22-21-23-17(13-26-21)10-18(12-24)25-3/h4-9,11,13,18,24H,10,12H2,1-3H3,(H,22,23)
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n/an/a 9.5n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Lp-PLA2 using 2-thio-PAF as substrate after 20 mins by CPM-based fluorescence assay


J Med Chem 59: 5356-67 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60R0G
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50444582
PNG
(CHEMBL3099715)
Show SMILES OCCNc1cc(nc(n1)-c1n[nH]c2cnccc12)C(F)(F)F
Show InChI InChI=1S/C13H11F3N6O/c14-13(15,16)9-5-10(18-3-4-23)20-12(19-9)11-7-1-2-17-6-8(7)21-22-11/h1-2,5-6,23H,3-4H2,(H,21,22)(H,18,19,20)
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n/an/a 15n/an/an/an/an/an/a



Astex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-terminal 6xHis-tagged full length recombinant Staphylococcus aureus DNA ligase (1 to 312) expressed in Escherichia coli BL21 (DE3) us...


ACS Med Chem Lett 4: 1208-12 (2013)


Article DOI: 10.1021/ml4003277
BindingDB Entry DOI: 10.7270/Q2J967V2
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50182422
PNG
(CHEMBL3818650)
Show SMILES COC(CO)Cn1ccc(Nc2cc(c(C)cc2OCCN)-c2ccccc2C)n1
Show InChI InChI=1/C23H30N4O3/c1-16-6-4-5-7-19(16)20-13-21(22(12-17(20)2)30-11-9-24)25-23-8-10-27(26-23)14-18(15-28)29-3/h4-8,10,12-13,18,28H,9,11,14-15,24H2,1-3H3,(H,25,26)
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n/an/a 18n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Lp-PLA2 in human whole plasma using 2-thio-PAF as substrate preincubated for 15 mins followed by substrate addition measured after 3 mi...


J Med Chem 59: 5356-67 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60R0G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50182421
PNG
(CHEMBL3817896)
Show SMILES COC(CO)Cc1csc(Nc2cc(c(C)cc2OCCN)-c2ccccc2C)n1
Show InChI InChI=1/C23H29N3O3S/c1-15-6-4-5-7-19(15)20-12-21(22(10-16(20)2)29-9-8-24)26-23-25-17(14-30-23)11-18(13-27)28-3/h4-7,10,12,14,18,27H,8-9,11,13,24H2,1-3H3,(H,25,26)
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n/an/a 28n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Lp-PLA2 in human whole plasma using 2-thio-PAF as substrate preincubated for 15 mins followed by substrate addition measured after 3 mi...


J Med Chem 59: 5356-67 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60R0G
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50125265
PNG
(CHEMBL204021 | N-(2-Diethylamino-ethyl)-2-[2-(4-fl...)
Show SMILES CCN(CC)CCN(Cc1ccc(cc1)-c1ccc(cc1)C(F)(F)F)C(=O)Cn1c2CCCc2c(=O)nc1SCc1ccc(F)cc1
Show InChI InChI=1S/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3
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n/an/a 35n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Lp-PLA2 in human whole plasma using 2-thio-PAF as substrate preincubated for 15 mins followed by substrate addition measured after 3 mi...


J Med Chem 59: 5356-67 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60R0G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50182428
PNG
(CHEMBL3819632)
Show SMILES Cc1ccc(cc1-c1ccccc1Cl)C(=O)N1CC=CC1 |c:20|
Show InChI InChI=1S/C18H16ClNO/c1-13-8-9-14(18(21)20-10-4-5-11-20)12-16(13)15-6-2-3-7-17(15)19/h2-9,12H,10-11H2,1H3
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n/an/a 180n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Lp-PLA2 using 2-thio-PAF as substrate after 20 mins by CPM-based fluorescence assay


J Med Chem 59: 5356-67 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60R0G
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50444581
PNG
(CHEMBL3099713)
Show SMILES FC(F)(F)c1cccc(n1)-c1n[nH]c2cnccc12
Show InChI InChI=1S/C12H7F3N4/c13-12(14,15)10-3-1-2-8(17-10)11-7-4-5-16-6-9(7)18-19-11/h1-6H,(H,18,19)
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n/an/a 220n/an/an/an/an/an/a



Astex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-terminal 6xHis-tagged full length recombinant Staphylococcus aureus DNA ligase (1 to 312) expressed in Escherichia coli BL21 (DE3) us...


ACS Med Chem Lett 4: 1208-12 (2013)


Article DOI: 10.1021/ml4003277
BindingDB Entry DOI: 10.7270/Q2J967V2
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50182429
PNG
(CHEMBL3818759)
Show SMILES Cc1ccccc1-c1cc(ccc1C)C(=O)N1CC=CC1 |c:20|
Show InChI InChI=1S/C19H19NO/c1-14-7-3-4-8-17(14)18-13-16(10-9-15(18)2)19(21)20-11-5-6-12-20/h3-10,13H,11-12H2,1-2H3
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n/an/a 230n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Lp-PLA2 using 2-thio-PAF as substrate after 20 mins by CPM-based fluorescence assay


J Med Chem 59: 5356-67 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60R0G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50182423
PNG
(CHEMBL3819367)
Show SMILES Cc1ccccc1-c1cc(Nc2nc(CCCO)cs2)ccc1C
Show InChI InChI=1S/C20H22N2OS/c1-14-6-3-4-8-18(14)19-12-16(10-9-15(19)2)21-20-22-17(13-24-20)7-5-11-23/h3-4,6,8-10,12-13,23H,5,7,11H2,1-2H3,(H,21,22)
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n/an/a 230n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Lp-PLA2 using 2-thio-PAF as substrate after 20 mins by CPM-based fluorescence assay


J Med Chem 59: 5356-67 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60R0G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA ligase


(Staphylococcus aureus)
BDBM50444580
PNG
(CHEMBL3099714)
Show SMILES OCCNc1cc(nc(c1)C(F)(F)F)-c1n[nH]c2cnccc12
Show InChI InChI=1S/C14H12F3N5O/c15-14(16,17)12-6-8(19-3-4-23)5-10(20-12)13-9-1-2-18-7-11(9)21-22-13/h1-2,5-7,23H,3-4H2,(H,19,20)(H,21,22)
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n/an/a 230n/an/an/an/an/an/a



Astex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-terminal 6xHis-tagged full length recombinant Staphylococcus aureus DNA ligase (1 to 312) expressed in Escherichia coli BL21 (DE3) us...


ACS Med Chem Lett 4: 1208-12 (2013)


Article DOI: 10.1021/ml4003277
BindingDB Entry DOI: 10.7270/Q2J967V2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50182420
PNG
(CHEMBL3819600)
Show SMILES COC(CO)Cc1csc(Nc2cc(c(C)cc2OC)-c2ccccc2C)n1
Show InChI InChI=1/C22H26N2O3S/c1-14-7-5-6-8-18(14)19-11-20(21(27-4)9-15(19)2)24-22-23-16(13-28-22)10-17(12-25)26-3/h5-9,11,13,17,25H,10,12H2,1-4H3,(H,23,24)
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n/an/a 320n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Lp-PLA2 in human whole plasma using 2-thio-PAF as substrate preincubated for 15 mins followed by substrate addition measured after 3 mi...


J Med Chem 59: 5356-67 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60R0G
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50182419
PNG
(CHEMBL3819444)
Show SMILES COC(CO)Cc1csc(Nc2ccc(C)c(c2)-c2ccccc2C)n1
Show InChI InChI=1/C21H24N2O2S/c1-14-6-4-5-7-19(14)20-11-16(9-8-15(20)2)22-21-23-17(13-26-21)10-18(12-24)25-3/h4-9,11,13,18,24H,10,12H2,1-3H3,(H,22,23)
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n/an/a 560n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Lp-PLA2 in human whole plasma using 2-thio-PAF as substrate preincubated for 15 mins followed by substrate addition measured after 3 mi...


J Med Chem 59: 5356-67 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60R0G
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50182432
PNG
(CHEMBL3818591)
Show SMILES Cc1ccccc1-c1cc(Nc2nccs2)ccc1C
Show InChI InChI=1S/C17H16N2S/c1-12-5-3-4-6-15(12)16-11-14(8-7-13(16)2)19-17-18-9-10-20-17/h3-11H,1-2H3,(H,18,19)
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n/an/a 1.70E+3n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Lp-PLA2 using 2-thio-PAF as substrate after 20 mins by CPM-based fluorescence assay


J Med Chem 59: 5356-67 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60R0G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50182431
PNG
(CHEMBL3819446)
Show SMILES Cc1ccccc1-c1cc(ccc1C)C(=O)c1nccs1
Show InChI InChI=1S/C18H15NOS/c1-12-5-3-4-6-15(12)16-11-14(8-7-13(16)2)17(20)18-19-9-10-21-18/h3-11H,1-2H3
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n/an/a 2.00E+3n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Lp-PLA2 using 2-thio-PAF as substrate after 20 mins by CPM-based fluorescence assay


J Med Chem 59: 5356-67 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60R0G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50182423
PNG
(CHEMBL3819367)
Show SMILES Cc1ccccc1-c1cc(Nc2nc(CCCO)cs2)ccc1C
Show InChI InChI=1S/C20H22N2OS/c1-14-6-3-4-8-18(14)19-12-16(10-9-15(19)2)21-20-22-17(13-24-20)7-5-11-23/h3-4,6,8-10,12-13,23H,5,7,11H2,1-2H3,(H,21,22)
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n/an/a 7.10E+3n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Lp-PLA2 in human whole plasma using 2-thio-PAF as substrate preincubated for 15 mins followed by substrate addition measured after 3 mi...


J Med Chem 59: 5356-67 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60R0G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA ligase


(Staphylococcus aureus)
BDBM50444579
PNG
(CHEMBL3099712)
Show SMILES FC(F)(F)c1cccc(n1)-c1nnc[nH]1
Show InChI InChI=1S/C8H5F3N4/c9-8(10,11)6-3-1-2-5(14-6)7-12-4-13-15-7/h1-4H,(H,12,13,15)
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n/an/a 1.60E+4n/an/an/an/an/an/a



Astex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-terminal 6xHis-tagged full length recombinant Staphylococcus aureus DNA ligase (1 to 312) expressed in Escherichia coli BL21 (DE3) us...


ACS Med Chem Lett 4: 1208-12 (2013)


Article DOI: 10.1021/ml4003277
BindingDB Entry DOI: 10.7270/Q2J967V2
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50444578
PNG
(CHEMBL3099706)
Show SMILES Clc1cccc(n1)-c1nnc[nH]1
Show InChI InChI=1S/C7H5ClN4/c8-6-3-1-2-5(11-6)7-9-4-10-12-7/h1-4H,(H,9,10,12)
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n/an/a 1.70E+4n/an/an/an/an/an/a



Astex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-terminal 6xHis-tagged full length recombinant Staphylococcus aureus DNA ligase (1 to 312) expressed in Escherichia coli BL21 (DE3) us...


ACS Med Chem Lett 4: 1208-12 (2013)


Article DOI: 10.1021/ml4003277
BindingDB Entry DOI: 10.7270/Q2J967V2
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50444577
PNG
(CHEMBL3099711)
Show SMILES CC(F)(F)c1cccc(n1)-c1nnc[nH]1
Show InChI InChI=1S/C9H8F2N4/c1-9(10,11)7-4-2-3-6(14-7)8-12-5-13-15-8/h2-5H,1H3,(H,12,13,15)
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n/an/a 2.10E+4n/an/an/an/an/an/a



Astex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-terminal 6xHis-tagged full length recombinant Staphylococcus aureus DNA ligase (1 to 312) expressed in Escherichia coli BL21 (DE3) us...


ACS Med Chem Lett 4: 1208-12 (2013)


Article DOI: 10.1021/ml4003277
BindingDB Entry DOI: 10.7270/Q2J967V2
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50182430
PNG
(CHEMBL3819099)
Show SMILES Cc1ccccc1-c1cc(ccc1C)C(=O)N1CCCC1
Show InChI InChI=1S/C19H21NO/c1-14-7-3-4-8-17(14)18-13-16(10-9-15(18)2)19(21)20-11-5-6-12-20/h3-4,7-10,13H,5-6,11-12H2,1-2H3
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Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Lp-PLA2 using 2-thio-PAF as substrate after 20 mins by CPM-based fluorescence assay


J Med Chem 59: 5356-67 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60R0G
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50444575
PNG
(CHEMBL3099710)
Show SMILES C1CC(C1)c1cccc(n1)-c1nnc[nH]1
Show InChI InChI=1S/C11H12N4/c1-3-8(4-1)9-5-2-6-10(14-9)11-12-7-13-15-11/h2,5-8H,1,3-4H2,(H,12,13,15)
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n/an/a 5.30E+4n/an/an/an/an/an/a



Astex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-terminal 6xHis-tagged full length recombinant Staphylococcus aureus DNA ligase (1 to 312) expressed in Escherichia coli BL21 (DE3) us...


ACS Med Chem Lett 4: 1208-12 (2013)


Article DOI: 10.1021/ml4003277
BindingDB Entry DOI: 10.7270/Q2J967V2
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50182425
PNG
(CHEMBL3819345)
Show SMILES Cc1ccc(N)cc1-c1ccccc1Cl
Show InChI InChI=1S/C13H12ClN/c1-9-6-7-10(15)8-12(9)11-4-2-3-5-13(11)14/h2-8H,15H2,1H3
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Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Lp-PLA2 using 2-thio-PAF as substrate after 20 mins by CPM-based fluorescence assay


J Med Chem 59: 5356-67 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60R0G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50182425
PNG
(CHEMBL3819345)
Show SMILES Cc1ccc(N)cc1-c1ccccc1Cl
Show InChI InChI=1S/C13H12ClN/c1-9-6-7-10(15)8-12(9)11-4-2-3-5-13(11)14/h2-8H,15H2,1H3
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n/an/a 1.00E+5n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Lp-PLA2 using PED6 as substrate preincubated for 30 mins followed by substrate addition measured for 20 mins by fluor...


J Med Chem 59: 5356-67 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60R0G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA ligase


(Staphylococcus aureus)
BDBM50444574
PNG
(CHEMBL3099708)
Show SMILES COc1cccc(n1)-c1nnc[nH]1
Show InChI InChI=1S/C8H8N4O/c1-13-7-4-2-3-6(11-7)8-9-5-10-12-8/h2-5H,1H3,(H,9,10,12)
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Astex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-terminal 6xHis-tagged full length recombinant Staphylococcus aureus DNA ligase (1 to 312) expressed in Escherichia coli BL21 (DE3) us...


ACS Med Chem Lett 4: 1208-12 (2013)


Article DOI: 10.1021/ml4003277
BindingDB Entry DOI: 10.7270/Q2J967V2
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50444573
PNG
(CHEMBL3099709)
Show SMILES Cc1cccc(n1)-c1nnc[nH]1
Show InChI InChI=1S/C8H8N4/c1-6-3-2-4-7(11-6)8-9-5-10-12-8/h2-5H,1H3,(H,9,10,12)
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n/an/a 1.40E+5n/an/an/an/an/an/a



Astex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-terminal 6xHis-tagged full length recombinant Staphylococcus aureus DNA ligase (1 to 312) expressed in Escherichia coli BL21 (DE3) us...


ACS Med Chem Lett 4: 1208-12 (2013)


Article DOI: 10.1021/ml4003277
BindingDB Entry DOI: 10.7270/Q2J967V2
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50444572
PNG
(CHEMBL3099707)
Show SMILES c1nnc([nH]1)-c1ccccn1
Show InChI InChI=1S/C7H6N4/c1-2-4-8-6(3-1)7-9-5-10-11-7/h1-5H,(H,9,10,11)
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n/an/a 3.00E+5n/an/an/an/an/an/a



Astex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-terminal 6xHis-tagged full length recombinant Staphylococcus aureus DNA ligase (1 to 312) expressed in Escherichia coli BL21 (DE3) us...


ACS Med Chem Lett 4: 1208-12 (2013)


Article DOI: 10.1021/ml4003277
BindingDB Entry DOI: 10.7270/Q2J967V2
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50182424
PNG
(CHEMBL3818090)
Show SMILES Fc1cccc(c1)C(=O)N1CC=CC1 |c:12|
Show InChI InChI=1S/C11H10FNO/c12-10-5-3-4-9(8-10)11(14)13-6-1-2-7-13/h1-5,8H,6-7H2
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n/an/a 5.00E+5n/an/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Lp-PLA2 using PED6 as substrate preincubated for 30 mins followed by substrate addition measured for 20 mins by fluor...


J Med Chem 59: 5356-67 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60R0G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50182427
PNG
(CHEMBL3181806)
Show SMILES CC1(C)NC(=O)NC1=O
Show InChI InChI=1S/C5H8N2O2/c1-5(2)3(8)6-4(9)7-5/h1-2H3,(H2,6,7,8,9)
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Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Lp-PLA2 using PED6 as substrate preincubated for 30 mins followed by substrate addition measured for 20 mins by fluor...


J Med Chem 59: 5356-67 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60R0G
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM12414
PNG
(CHEMBL27601 | benzenesulfonamide | hCA inhibitor, ...)
Show SMILES NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)
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Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Lp-PLA2 using PED6 as substrate preincubated for 30 mins followed by substrate addition measured for 20 mins by fluor...


J Med Chem 59: 5356-67 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60R0G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50182426
PNG
(CHEMBL3819543)
Show SMILES CC(C)COc1cc(=O)n(C)c(=O)n1C
Show InChI InChI=1S/C10H16N2O3/c1-7(2)6-15-9-5-8(13)11(3)10(14)12(9)4/h5,7H,6H2,1-4H3
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Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Lp-PLA2 using PED6 as substrate preincubated for 30 mins followed by substrate addition measured for 20 mins by fluor...


J Med Chem 59: 5356-67 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60R0G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM12414
PNG
(CHEMBL27601 | benzenesulfonamide | hCA inhibitor, ...)
Show SMILES NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)
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n/an/an/a 3.40E+6n/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal His6-tagged Lp-PLA2 (47 to 429 residues) (unknown origin) expressed in sf21 insect cells by ITC assay


J Med Chem 59: 5356-67 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60R0G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Leukocyte surface antigen CD47


(Homo sapiens (Human))
BDBM50192009
PNG
(CHEMBL3946082)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O |r|
Show InChI InChI=1/C58H84N14O10S/c1-33(2)48(56(81)67-44(25-28-83-6)52(77)70-47(31-38-32-64-41-18-11-10-17-40(38)41)54(79)66-42(50(60)75)19-12-13-26-59)72-57(82)49(34(3)4)71-55(80)46(30-37-21-23-39(74)24-22-37)69-53(78)45(29-36-15-8-7-9-16-36)68-51(76)43(65-35(5)73)20-14-27-63-58(61)62/h7-11,15-18,21-24,32-34,42-49,64,74H,12-14,19-20,25-31,59H2,1-6H3,(H2,60,75)(H,65,73)(H,66,79)(H,67,81)(H,68,76)(H,69,78)(H,70,77)(H,71,80)(H,72,82)(H4,61,62,63)/t42-,43-,44-,45-,46-,47-,48-,49-/s2
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n/an/an/a 1.50E+3n/an/an/an/an/a



Sorbonne Universit£s

Curated by ChEMBL


Assay Description
Binding affinity to CD47 receptor in human biotinylated MEC1 cell membranes by biolayer interferometry


J Med Chem 59: 8412-21 (2016)


BindingDB Entry DOI: 10.7270/Q2251M4K
More data for this
Ligand-Target Pair
Leukocyte surface antigen CD47


(Homo sapiens (Human))
BDBM50192017
PNG
(CHEMBL3899400)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](N)CCCCN)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(O)=O |r|
Show InChI InChI=1/C66H101N17O12/c1-38(2)54(63(92)75-40(5)56(85)79-53(36-43-37-74-47-22-10-9-20-45(43)47)61(90)77-48(23-12-15-31-68)58(87)78-50(65(94)95)24-13-16-32-69)83-64(93)55(39(3)4)82-62(91)52(35-42-26-28-44(84)29-27-42)81-60(89)51(34-41-18-7-6-8-19-41)80-59(88)49(25-17-33-73-66(71)72)76-57(86)46(70)21-11-14-30-67/h6-10,18-20,22,26-29,37-40,46,48-55,74,84H,11-17,21,23-25,30-36,67-70H2,1-5H3,(H,75,92)(H,76,86)(H,77,90)(H,78,87)(H,79,85)(H,80,88)(H,81,89)(H,82,91)(H,83,93)(H,94,95)(H4,71,72,73)/t40-,46+,48-,49-,50+,51-,52-,53-,54-,55-/s2
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n/an/an/a 4.20E+4n/an/an/an/an/a



Sorbonne Universit£s

Curated by ChEMBL


Assay Description
Binding affinity to CD47 receptor in human biotinylated MEC1 cell membranes by biolayer interferometry


J Med Chem 59: 8412-21 (2016)


BindingDB Entry DOI: 10.7270/Q2251M4K
More data for this
Ligand-Target Pair
Leukocyte surface antigen CD47


(Homo sapiens (Human))
BDBM50192009
PNG
(CHEMBL3946082)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O |r|
Show InChI InChI=1/C58H84N14O10S/c1-33(2)48(56(81)67-44(25-28-83-6)52(77)70-47(31-38-32-64-41-18-11-10-17-40(38)41)54(79)66-42(50(60)75)19-12-13-26-59)72-57(82)49(34(3)4)71-55(80)46(30-37-21-23-39(74)24-22-37)69-53(78)45(29-36-15-8-7-9-16-36)68-51(76)43(65-35(5)73)20-14-27-63-58(61)62/h7-11,15-18,21-24,32-34,42-49,64,74H,12-14,19-20,25-31,59H2,1-6H3,(H2,60,75)(H,65,73)(H,66,79)(H,67,81)(H,68,76)(H,69,78)(H,70,77)(H,71,80)(H,72,82)(H4,61,62,63)/t42-,43-,44-,45-,46-,47-,48-,49-/s2
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n/an/an/a 771n/an/an/an/an/a



Sorbonne Universit£s

Curated by ChEMBL


Assay Description
Binding affinity to CD47 receptor in human NT.115-labeled MEC1 cell membranes after 5 mins by MST assay


J Med Chem 59: 8412-21 (2016)


BindingDB Entry DOI: 10.7270/Q2251M4K
More data for this
Ligand-Target Pair
Leukocyte surface antigen CD47


(Homo sapiens (Human))
BDBM50192011
PNG
(CHEMBL3911226)
Show SMILES CCCCC(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](N)CCCCN)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(O)=O |r|
Show InChI InChI=1/C69H107N17O12/c1-6-7-24-50(61(90)84-56(39-45-40-77-49-25-12-11-22-47(45)49)64(93)79-51(26-14-17-34-71)60(89)81-53(68(97)98)27-15-18-35-72)80-66(95)57(41(2)3)86-67(96)58(42(4)5)85-65(94)55(38-44-29-31-46(87)32-30-44)83-63(92)54(37-43-20-9-8-10-21-43)82-62(91)52(28-19-36-76-69(74)75)78-59(88)48(73)23-13-16-33-70/h8-12,20-22,25,29-32,40-42,48,50-58,77,87H,6-7,13-19,23-24,26-28,33-39,70-73H2,1-5H3,(H,78,88)(H,79,93)(H,80,95)(H,81,89)(H,82,91)(H,83,92)(H,84,90)(H,85,94)(H,86,96)(H,97,98)(H4,74,75,76)/t48-,50?,51+,52+,53-,54+,55+,56+,57+,58+/s2
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n/an/an/a 1.80E+4n/an/an/an/an/a



Sorbonne Universit£s

Curated by ChEMBL


Assay Description
Binding affinity to CD47 receptor in human biotinylated MEC1 cell membranes by biolayer interferometry


J Med Chem 59: 8412-21 (2016)


BindingDB Entry DOI: 10.7270/Q2251M4K
More data for this
Ligand-Target Pair
Leukocyte surface antigen CD47


(Homo sapiens (Human))
BDBM50192012
PNG
(CHEMBL3971661)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](N)CCCCN)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(O)=O |r|
Show InChI InChI=1/C68H105N17O12S/c1-40(2)56(65(94)79-51(30-35-98-5)61(90)83-55(38-44-39-76-48-22-10-9-20-46(44)48)63(92)78-49(23-12-15-32-70)59(88)80-52(67(96)97)24-13-16-33-71)85-66(95)57(41(3)4)84-64(93)54(37-43-26-28-45(86)29-27-43)82-62(91)53(36-42-18-7-6-8-19-42)81-60(89)50(25-17-34-75-68(73)74)77-58(87)47(72)21-11-14-31-69/h6-10,18-20,22,26-29,39-41,47,49-57,76,86H,11-17,21,23-25,30-38,69-72H2,1-5H3,(H,77,87)(H,78,92)(H,79,94)(H,80,88)(H,81,89)(H,82,91)(H,83,90)(H,84,93)(H,85,95)(H,96,97)(H4,73,74,75)/t47-,49+,50+,51+,52-,53+,54+,55+,56+,57+/s2
PDB

UniProtKB/SwissProt

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n/an/an/a 4.30E+4n/an/an/an/an/a



Sorbonne Universit£s

Curated by ChEMBL


Assay Description
Binding affinity to CD47 receptor in human biotinylated MEC1 cell membranes by biolayer interferometry


J Med Chem 59: 8412-21 (2016)


BindingDB Entry DOI: 10.7270/Q2251M4K
More data for this
Ligand-Target Pair
Leukocyte surface antigen CD47


(Homo sapiens (Human))
BDBM50192013
PNG
(CHEMBL3974452)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCCN)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O |r|
Show InChI InChI=1/C68H105N17O12S/c1-40(2)56(65(94)79-51(30-35-98-5)61(90)83-55(38-44-39-76-48-22-10-9-20-46(44)48)63(92)78-49(23-12-15-32-70)59(88)80-52(67(96)97)24-13-16-33-71)85-66(95)57(41(3)4)84-64(93)54(37-43-26-28-45(86)29-27-43)82-62(91)53(36-42-18-7-6-8-19-42)81-60(89)50(25-17-34-75-68(73)74)77-58(87)47(72)21-11-14-31-69/h6-10,18-20,22,26-29,39-41,47,49-57,76,86H,11-17,21,23-25,30-38,69-72H2,1-5H3,(H,77,87)(H,78,92)(H,79,94)(H,80,88)(H,81,89)(H,82,91)(H,83,90)(H,84,93)(H,85,95)(H,96,97)(H4,73,74,75)/t47-,49-,50-,51-,52-,53-,54-,55-,56-,57-/s2
PDB

UniProtKB/SwissProt

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n/an/an/a 1.90E+4n/an/an/an/an/a



Sorbonne Universit£s

Curated by ChEMBL


Assay Description
Binding affinity to CD47 receptor in human biotinylated MEC1 cell membranes by biolayer interferometry


J Med Chem 59: 8412-21 (2016)


BindingDB Entry DOI: 10.7270/Q2251M4K
More data for this
Ligand-Target Pair
Leukocyte surface antigen CD47


(Homo sapiens (Human))
BDBM50192014
PNG
(CHEMBL3891508)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O |r|
Show InChI InChI=1/C70H108N18O12S/c1-41(2)58(68(99)83-54(31-36-101-6)64(95)86-57(39-46-40-78-49-22-11-10-21-48(46)49)66(97)82-52(25-14-17-34-73)62(93)80-50(60(74)91)23-12-15-32-71)88-69(100)59(42(3)4)87-67(98)56(38-45-27-29-47(90)30-28-45)85-65(96)55(37-44-19-8-7-9-20-44)84-63(94)53(26-18-35-77-70(75)76)81-61(92)51(79-43(5)89)24-13-16-33-72/h7-11,19-22,27-30,40-42,50-59,78,90H,12-18,23-26,31-39,71-73H2,1-6H3,(H2,74,91)(H,79,89)(H,80,93)(H,81,92)(H,82,97)(H,83,99)(H,84,94)(H,85,96)(H,86,95)(H,87,98)(H,88,100)(H4,75,76,77)/t50-,51-,52-,53-,54-,55-,56-,57-,58-,59-/s2
PDB

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n/an/an/a 1.20E+3n/an/an/an/an/a



Sorbonne Universit£s

Curated by ChEMBL


Assay Description
Binding affinity to CD47 receptor in human NT.115-labeled MEC1 cell membranes after 5 mins by MST assay


J Med Chem 59: 8412-21 (2016)


BindingDB Entry DOI: 10.7270/Q2251M4K
More data for this
Ligand-Target Pair
Leukocyte surface antigen CD47


(Homo sapiens (Human))
BDBM50192013
PNG
(CHEMBL3974452)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCCN)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O |r|
Show InChI InChI=1/C68H105N17O12S/c1-40(2)56(65(94)79-51(30-35-98-5)61(90)83-55(38-44-39-76-48-22-10-9-20-46(44)48)63(92)78-49(23-12-15-32-70)59(88)80-52(67(96)97)24-13-16-33-71)85-66(95)57(41(3)4)84-64(93)54(37-43-26-28-45(86)29-27-43)82-62(91)53(36-42-18-7-6-8-19-42)81-60(89)50(25-17-34-75-68(73)74)77-58(87)47(72)21-11-14-31-69/h6-10,18-20,22,26-29,39-41,47,49-57,76,86H,11-17,21,23-25,30-38,69-72H2,1-5H3,(H,77,87)(H,78,92)(H,79,94)(H,80,88)(H,81,89)(H,82,91)(H,83,90)(H,84,93)(H,85,95)(H,96,97)(H4,73,74,75)/t47-,49-,50-,51-,52-,53-,54-,55-,56-,57-/s2
PDB

UniProtKB/SwissProt

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n/an/an/a 2.28E+3n/an/an/an/an/a



Sorbonne Universit£s

Curated by ChEMBL


Assay Description
Binding affinity to CD47 receptor in human NT.115-labeled MEC1 cell membranes after 5 mins by MST assay


J Med Chem 59: 8412-21 (2016)


BindingDB Entry DOI: 10.7270/Q2251M4K
More data for this
Ligand-Target Pair
Leukocyte surface antigen CD47


(Homo sapiens (Human))
BDBM50192015
PNG
(CHEMBL3900522)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](N)CCCCN)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(O)=O |r|
Show InChI InChI=1/C65H98N14O12S/c1-38(2)54(63(88)73-49(29-33-92-6)59(84)77-53(36-43-37-70-47-22-11-10-20-45(43)47)61(86)72-48(23-13-16-31-67)58(83)74-50(65(90)91)24-14-17-32-68)79-64(89)55(39(3)4)78-62(87)52(35-42-25-27-44(80)28-26-42)76-60(85)51(34-41-18-8-7-9-19-41)75-56(81)40(5)71-57(82)46(69)21-12-15-30-66/h7-11,18-20,22,25-28,37-40,46,48-55,70,80H,12-17,21,23-24,29-36,66-69H2,1-6H3,(H,71,82)(H,72,86)(H,73,88)(H,74,83)(H,75,81)(H,76,85)(H,77,84)(H,78,87)(H,79,89)(H,90,91)/t40-,46+,48-,49-,50+,51-,52-,53-,54-,55-/s2
PDB

UniProtKB/SwissProt

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n/an/an/a 6.20E+3n/an/an/an/an/a



Sorbonne Universit£s

Curated by ChEMBL


Assay Description
Binding affinity to CD47 receptor in human biotinylated MEC1 cell membranes by biolayer interferometry


J Med Chem 59: 8412-21 (2016)


BindingDB Entry DOI: 10.7270/Q2251M4K
More data for this
Ligand-Target Pair
Leukocyte surface antigen CD47


(Homo sapiens (Human))
BDBM50192014
PNG
(CHEMBL3891508)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O |r|
Show InChI InChI=1/C70H108N18O12S/c1-41(2)58(68(99)83-54(31-36-101-6)64(95)86-57(39-46-40-78-49-22-11-10-21-48(46)49)66(97)82-52(25-14-17-34-73)62(93)80-50(60(74)91)23-12-15-32-71)88-69(100)59(42(3)4)87-67(98)56(38-45-27-29-47(90)30-28-45)85-65(96)55(37-44-19-8-7-9-20-44)84-63(94)53(26-18-35-77-70(75)76)81-61(92)51(79-43(5)89)24-13-16-33-72/h7-11,19-22,27-30,40-42,50-59,78,90H,12-18,23-26,31-39,71-73H2,1-6H3,(H2,74,91)(H,79,89)(H,80,93)(H,81,92)(H,82,97)(H,83,99)(H,84,94)(H,85,96)(H,86,95)(H,87,98)(H,88,100)(H4,75,76,77)/t50-,51-,52-,53-,54-,55-,56-,57-,58-,59-/s2
PDB

UniProtKB/SwissProt

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UniChem
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n/an/an/a 4.00E+4n/an/an/an/an/a



Sorbonne Universit£s

Curated by ChEMBL


Assay Description
Binding affinity to CD47 receptor in human biotinylated MEC1 cell membranes by biolayer interferometry


J Med Chem 59: 8412-21 (2016)


BindingDB Entry DOI: 10.7270/Q2251M4K
More data for this
Ligand-Target Pair
Leukocyte surface antigen CD47


(Homo sapiens (Human))
BDBM50192016
PNG
(CHEMBL3939184)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](N)CCCCN)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](CCCCN)C(O)=O |r|
Show InChI InChI=1/C65H98N16O12S/c1-37(2)53(62(90)75-48(28-32-94-6)58(86)79-52(35-42-36-72-46-21-11-10-19-44(42)46)59(87)73-39(5)55(83)76-49(64(92)93)22-13-15-30-67)81-63(91)54(38(3)4)80-61(89)51(34-41-24-26-43(82)27-25-41)78-60(88)50(33-40-17-8-7-9-18-40)77-57(85)47(23-16-31-71-65(69)70)74-56(84)45(68)20-12-14-29-66/h7-11,17-19,21,24-27,36-39,45,47-54,72,82H,12-16,20,22-23,28-35,66-68H2,1-6H3,(H,73,87)(H,74,84)(H,75,90)(H,76,83)(H,77,85)(H,78,88)(H,79,86)(H,80,89)(H,81,91)(H,92,93)(H4,69,70,71)/t39-,45+,47-,48-,49+,50-,51-,52-,53-,54-/s2
PDB

UniProtKB/SwissProt

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n/an/an/a 2.70E+4n/an/an/an/an/a



Sorbonne Universit£s

Curated by ChEMBL


Assay Description
Binding affinity to CD47 receptor in human biotinylated MEC1 cell membranes by biolayer interferometry


J Med Chem 59: 8412-21 (2016)


BindingDB Entry DOI: 10.7270/Q2251M4K
More data for this
Ligand-Target Pair
Leukocyte surface antigen CD47


(Homo sapiens (Human))
BDBM50192012
PNG
(CHEMBL3971661)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](N)CCCCN)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(O)=O |r|
Show InChI InChI=1/C68H105N17O12S/c1-40(2)56(65(94)79-51(30-35-98-5)61(90)83-55(38-44-39-76-48-22-10-9-20-46(44)48)63(92)78-49(23-12-15-32-70)59(88)80-52(67(96)97)24-13-16-33-71)85-66(95)57(41(3)4)84-64(93)54(37-43-26-28-45(86)29-27-43)82-62(91)53(36-42-18-7-6-8-19-42)81-60(89)50(25-17-34-75-68(73)74)77-58(87)47(72)21-11-14-31-69/h6-10,18-20,22,26-29,39-41,47,49-57,76,86H,11-17,21,23-25,30-38,69-72H2,1-5H3,(H,77,87)(H,78,92)(H,79,94)(H,80,88)(H,81,89)(H,82,91)(H,83,90)(H,84,93)(H,85,95)(H,96,97)(H4,73,74,75)/t47-,49+,50+,51+,52-,53+,54+,55+,56+,57+/s2
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UniProtKB/SwissProt

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n/an/an/a 3.04E+3n/an/an/an/an/a



Sorbonne Universit£s

Curated by ChEMBL


Assay Description
Binding affinity to CD47 receptor in human NT.115-labeled MEC1 cell membranes after 5 mins by MST assay


J Med Chem 59: 8412-21 (2016)


BindingDB Entry DOI: 10.7270/Q2251M4K
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50444582
PNG
(CHEMBL3099715)
Show SMILES OCCNc1cc(nc(n1)-c1n[nH]c2cnccc12)C(F)(F)F
Show InChI InChI=1S/C13H11F3N6O/c14-13(15,16)9-5-10(18-3-4-23)20-12(19-9)11-7-1-2-17-6-8(7)21-22-11/h1-2,5-6,23H,3-4H2,(H,21,22)(H,18,19,20)
PDB
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n/an/an/a 25n/an/an/an/an/a



Astex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity to C-terminal 6xHis-tagged Staphylococcus aureus DNA ligase (1 to 312) expressed in Escherichia coli BL21 (DE3) by ITC assay


ACS Med Chem Lett 4: 1208-12 (2013)


Article DOI: 10.1021/ml4003277
BindingDB Entry DOI: 10.7270/Q2J967V2
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50182424
PNG
(CHEMBL3818090)
Show SMILES Fc1cccc(c1)C(=O)N1CC=CC1 |c:12|
Show InChI InChI=1S/C11H10FNO/c12-10-5-3-4-9(8-10)11(14)13-6-1-2-7-13/h1-5,8H,6-7H2
PDB
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NCI pathway
Reactome pathway
KEGG

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PubMed
n/an/an/a 9.80E+5n/an/an/an/an/a



Astex Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to N-terminal His6-tagged Lp-PLA2 (47 to 429 residues) (unknown origin) expressed in sf21 insect cells by ITC assay


J Med Chem 59: 5356-67 (2016)


BindingDB Entry DOI: 10.7270/Q2Z60R0G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA ligase


(Staphylococcus aureus)
BDBM50444578
PNG
(CHEMBL3099706)
Show SMILES Clc1cccc(n1)-c1nnc[nH]1
Show InChI InChI=1S/C7H5ClN4/c8-6-3-1-2-5(11-6)7-9-4-10-12-7/h1-4H,(H,9,10,12)
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n/an/an/a 1.00E+4n/an/an/an/an/a



Astex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity to C-terminal 6xHis-tagged Staphylococcus aureus DNA ligase (1 to 312) expressed in Escherichia coli BL21 (DE3) by ITC assay


ACS Med Chem Lett 4: 1208-12 (2013)


Article DOI: 10.1021/ml4003277
BindingDB Entry DOI: 10.7270/Q2J967V2
More data for this
Ligand-Target Pair
DNA ligase


(Staphylococcus aureus)
BDBM50444576
PNG
(CHEMBL3099705)
Show SMILES Clc1cncc(n1)-c1nnc[nH]1
Show InChI InChI=1S/C6H4ClN5/c7-5-2-8-1-4(11-5)6-9-3-10-12-6/h1-3H,(H,9,10,12)
PDB
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UniProtKB/SwissProt

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n/an/an/a 3.80E+4n/an/an/an/an/a



Astex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity to C-terminal 6xHis-tagged Staphylococcus aureus DNA ligase (1 to 312) expressed in Escherichia coli BL21 (DE3) by ITC assay


ACS Med Chem Lett 4: 1208-12 (2013)


Article DOI: 10.1021/ml4003277
BindingDB Entry DOI: 10.7270/Q2J967V2
More data for this
Ligand-Target Pair
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