Found 26 hits Enz. Inhib. hit(s) with Target = 'Ectonucleotide pyrophosphatase/phosphodiesterase family member 2' and Ligand = 'BDBM50187686' Target/Host (Institution) | Ligand | Target/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 | pH | Temp °C |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM50187686
(CHEMBL3828074 | US10526329, Compound 2 | US1107261...)Show SMILES CCc1nc2c(C)cc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CC(O)C2)CC1 Show InChI InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3 | PDB
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| 15 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Galapagos SASU
Curated by ChEMBL
| Assay Description Competitive inhibition of human ATX using LPC (16:0) as substrate after 30 mins by Michaelis-Menten plot analysis |
J Med Chem 60: 3580-3590 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00032 BindingDB Entry DOI: 10.7270/Q25141PD |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM50187686
(CHEMBL3828074 | US10526329, Compound 2 | US1107261...)Show SMILES CCc1nc2c(C)cc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CC(O)C2)CC1 Show InChI InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3 | PDB
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| n/a | n/a | 0.0100 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Strathclyde
Curated by ChEMBL
| Assay Description Inhibition of human ATX using FS3 as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence assay |
J Med Chem 59: 5604-21 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01599 BindingDB Entry DOI: 10.7270/Q2BZ681D |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM50187686
(CHEMBL3828074 | US10526329, Compound 2 | US1107261...)Show SMILES CCc1nc2c(C)cc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CC(O)C2)CC1 Show InChI InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3 | PDB
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| n/a | n/a | 1.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Shenyang Pharmaceutical University
Curated by ChEMBL
| Assay Description Inhibition of human ATX pre-incubated for 45 mins before fluorogenic substrate-3 addition and measured every minute for 30 mins by fluorescence based... |
J Med Chem 63: 7326-7346 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00506 BindingDB Entry DOI: 10.7270/Q2GM8BW0 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM50187686
(CHEMBL3828074 | US10526329, Compound 2 | US1107261...)Show SMILES CCc1nc2c(C)cc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CC(O)C2)CC1 Show InChI InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3 | PDB
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| n/a | n/a | 2.90 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 1 min for 30 mins by fluor... |
Citation and Details
Article DOI: 10.1016/j.bmc.2021.116362 BindingDB Entry DOI: 10.7270/Q2XK8K9Z |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM50187686
(CHEMBL3828074 | US10526329, Compound 2 | US1107261...)Show SMILES CCc1nc2c(C)cc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CC(O)C2)CC1 Show InChI InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3 | PDB
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| n/a | n/a | 2.90 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2021.113951 BindingDB Entry DOI: 10.7270/Q2B85D5K |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM50187686
(CHEMBL3828074 | US10526329, Compound 2 | US1107261...)Show SMILES CCc1nc2c(C)cc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CC(O)C2)CC1 Show InChI InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3 | PDB
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| n/a | n/a | 3.10 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of glycosylated human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 1 min for 30 ... |
Citation and Details
Article DOI: 10.1016/j.bmc.2020.115795 BindingDB Entry DOI: 10.7270/Q2251NWV |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM50187686
(CHEMBL3828074 | US10526329, Compound 2 | US1107261...)Show SMILES CCc1nc2c(C)cc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CC(O)C2)CC1 Show InChI InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3 | PDB
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| n/a | n/a | 3.70 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of human C-terminal His6-tagged ATX beta expressed in Sf9 insect cells using FS-3 as substrate preincubated for 45 mins followed by substr... |
Citation and Details
Article DOI: 10.1016/j.ejmech.2020.112456 BindingDB Entry DOI: 10.7270/Q2BG2SQ7 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM50187686
(CHEMBL3828074 | US10526329, Compound 2 | US1107261...)Show SMILES CCc1nc2c(C)cc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CC(O)C2)CC1 Show InChI InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3 | PDB
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| n/a | n/a | 3.90 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114307 BindingDB Entry DOI: 10.7270/Q2DZ0DCW |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM50187686
(CHEMBL3828074 | US10526329, Compound 2 | US1107261...)Show SMILES CCc1nc2c(C)cc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CC(O)C2)CC1 Show InChI InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3 | PDB
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| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description 5 nM recombinant ATX (Cayman Chemicals) was supplemented to 50 mM Tris buffer (pH 8.0) containing 3 mM KCl, 1 mM CaCl2, 1 mM MgCl2 0.14 mM NaCl, and ... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2VX0KN7 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM50187686
(CHEMBL3828074 | US10526329, Compound 2 | US1107261...)Show SMILES CCc1nc2c(C)cc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CC(O)C2)CC1 Show InChI InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3 | PDB
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| n/a | n/a | 50 | n/a | n/a | n/a | n/a | n/a | n/a |
GALAPAGOS NV
US Patent
| |
US Patent US10526329 (2020)
BindingDB Entry DOI: 10.7270/Q2Z60RGR |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM50187686
(CHEMBL3828074 | US10526329, Compound 2 | US1107261...)Show SMILES CCc1nc2c(C)cc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CC(O)C2)CC1 Show InChI InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3 | PDB
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| n/a | n/a | 50 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description TABLE VI: (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using the fluorogenic autotaxin substrate FS-3 as substrate. FS-3 is a doubly l... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q241716Z |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM50187686
(CHEMBL3828074 | US10526329, Compound 2 | US1107261...)Show SMILES CCc1nc2c(C)cc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CC(O)C2)CC1 Show InChI InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3 | PDB
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| n/a | n/a | 100 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Tennessee Health Science Center
Curated by ChEMBL
| Assay Description Inhibition of ATX (unknown origin) |
J Med Chem 60: 1309-1324 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01270 BindingDB Entry DOI: 10.7270/Q2K64MBD |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM50187686
(CHEMBL3828074 | US10526329, Compound 2 | US1107261...)Show SMILES CCc1nc2c(C)cc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CC(O)C2)CC1 Show InChI InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3 | PDB
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| n/a | n/a | >100 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Strathclyde
Curated by ChEMBL
| Assay Description Inhibition of human ATX using lysophosphatidylcholine as substrate preincubated with enzyme followed by substrate addition measured after 30 mins by ... |
J Med Chem 59: 5604-21 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01599 BindingDB Entry DOI: 10.7270/Q2BZ681D |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM50187686
(CHEMBL3828074 | US10526329, Compound 2 | US1107261...)Show SMILES CCc1nc2c(C)cc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CC(O)C2)CC1 Show InChI InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3 | PDB
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| n/a | n/a | 100 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Strathclyde
Curated by ChEMBL
| Assay Description Inhibition of ATX in human plasma assessed as inhibition of LPA production after 2 hrs by LC-MS/MS analysis |
J Med Chem 59: 5604-21 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01599 BindingDB Entry DOI: 10.7270/Q2BZ681D |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM50187686
(CHEMBL3828074 | US10526329, Compound 2 | US1107261...)Show SMILES CCc1nc2c(C)cc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CC(O)C2)CC1 Show InChI InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3 | PDB
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| n/a | n/a | 112 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM50187686
(CHEMBL3828074 | US10526329, Compound 2 | US1107261...)Show SMILES CCc1nc2c(C)cc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CC(O)C2)CC1 Show InChI InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3 | PDB
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| n/a | n/a | 131 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Strathclyde
Curated by ChEMBL
| Assay Description Inhibition of recombinant human ATX using lysophosphatidylcholine as substrate by choline release assay |
J Med Chem 59: 5604-21 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01599 BindingDB Entry DOI: 10.7270/Q2BZ681D |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM50187686
(CHEMBL3828074 | US10526329, Compound 2 | US1107261...)Show SMILES CCc1nc2c(C)cc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CC(O)C2)CC1 Show InChI InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3 | PDB
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| n/a | n/a | 131 | n/a | n/a | n/a | n/a | n/a | n/a |
Galapagos SASU
Curated by ChEMBL
| Assay Description Inhibition of human ATX using LPC (16:0) as substrate after 30 mins by horseradish peroxidase/choline oxidase coupled enzyme based spectrophotometric... |
J Med Chem 60: 3580-3590 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00032 BindingDB Entry DOI: 10.7270/Q25141PD |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Rattus norvegicus) | BDBM50187686
(CHEMBL3828074 | US10526329, Compound 2 | US1107261...)Show SMILES CCc1nc2c(C)cc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CC(O)C2)CC1 Show InChI InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00368 BindingDB Entry DOI: 10.7270/Q25H7MCC |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM50187686
(CHEMBL3828074 | US10526329, Compound 2 | US1107261...)Show SMILES CCc1nc2c(C)cc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CC(O)C2)CC1 Show InChI InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3 | PDB
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Shenyang Pharmaceutical University
Curated by ChEMBL
| Assay Description Inhibition of human ATX by LPC choline release assay |
J Med Chem 63: 7326-7346 (2020)
Article DOI: 10.1021/acs.jmedchem.0c00506 BindingDB Entry DOI: 10.7270/Q2GM8BW0 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Mus musculus) | BDBM50187686
(CHEMBL3828074 | US10526329, Compound 2 | US1107261...)Show SMILES CCc1nc2c(C)cc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CC(O)C2)CC1 Show InChI InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3 | PDB MMDB
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University of Strathclyde
Curated by ChEMBL
| Assay Description Inhibition of recombinant mouse ATX using lysophosphatidylcholine as substrate by choline release assay |
J Med Chem 59: 5604-21 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01599 BindingDB Entry DOI: 10.7270/Q2BZ681D |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM50187686
(CHEMBL3828074 | US10526329, Compound 2 | US1107261...)Show SMILES CCc1nc2c(C)cc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CC(O)C2)CC1 Show InChI InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3 | PDB
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Galapagos SASU
Curated by ChEMBL
| Assay Description Inhibition of ATX in human plasma assessed as reduction in LPA 18:2 production after 2 hrs by LC-MS/MS analysis |
J Med Chem 60: 3580-3590 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00032 BindingDB Entry DOI: 10.7270/Q25141PD |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM50187686
(CHEMBL3828074 | US10526329, Compound 2 | US1107261...)Show SMILES CCc1nc2c(C)cc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CC(O)C2)CC1 Show InChI InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3 | PDB
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GALAPAGOS NV
US Patent
| Assay Description Compound IC50 values are determined in a hENPP2 (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using LPC as substrate. 5 μL of a di... |
US Patent US9670204 (2017)
BindingDB Entry DOI: 10.7270/Q2W66HZS |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM50187686
(CHEMBL3828074 | US10526329, Compound 2 | US1107261...)Show SMILES CCc1nc2c(C)cc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CC(O)C2)CC1 Show InChI InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3 | PDB
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GALAPAGOS NV
US Patent
| Assay Description Compound IC50 values are determined in a hENPP2 (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using LPC as substrate.5 μL of a dil... |
US Patent US10526329 (2020)
BindingDB Entry DOI: 10.7270/Q2Z60RGR |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM50187686
(CHEMBL3828074 | US10526329, Compound 2 | US1107261...)Show SMILES CCc1nc2c(C)cc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CC(O)C2)CC1 Show InChI InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3 | PDB
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TBA
| Assay Description TABLE V: 5 μL of a dilution series of compound, starting from 20 μM highest concentration, 1/5 dilution, is added to the wells. hENPP2 is u... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q241716Z |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Mus musculus) | BDBM50187686
(CHEMBL3828074 | US10526329, Compound 2 | US1107261...)Show SMILES CCc1nc2c(C)cc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CC(O)C2)CC1 Show InChI InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3 | PDB MMDB
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Galapagos SASU
Curated by ChEMBL
| Assay Description Inhibition of ATX in mouse plasma assessed as reduction in LPA 18:2 production after 2 hrs by LC-MS/MS analysis |
J Med Chem 60: 3580-3590 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00032 BindingDB Entry DOI: 10.7270/Q25141PD |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Rattus norvegicus) | BDBM50187686
(CHEMBL3828074 | US10526329, Compound 2 | US1107261...)Show SMILES CCc1nc2c(C)cc(cn2c1N(C)c1nc(c(s1)C#N)-c1ccc(F)cc1)N1CCN(CC(=O)N2CC(O)C2)CC1 Show InChI InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3 | PDB
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| n/a | n/a | 542 | n/a | n/a | n/a | n/a | n/a | n/a |
Galapagos SASU
Curated by ChEMBL
| Assay Description Inhibition of ATX in rat plasma assessed as reduction in LPA 18:2 production after 2 hrs by LC-MS/MS analysis |
J Med Chem 60: 3580-3590 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00032 BindingDB Entry DOI: 10.7270/Q25141PD |
More data for this Ligand-Target Pair | 3D Structure (crystal) |