Found 26 hits with Last Name = 'hirooka' and Initial = 'y' 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)) | BDBM50542080
(CHEMBL4649390)Show SMILES OC(=O)C12CCC(CC(=O)N3CCc4c(C3)n(Cc3ccc(F)cc3)c3ncccc43)(CC1)C2 Show InChI InChI=1S/C27H28FN3O3/c28-19-5-3-18(4-6-19)15-31-22-16-30(13-7-20(22)21-2-1-12-29-24(21)31)23(32)14-26-8-10-27(17-26,11-9-26)25(33)34/h1-6,12H,7-11,13-17H2,(H,33,34) | PDB
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| n/a | n/a | 5.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Ono Pharmaceutical Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of LysoPLD activity of ATX in human plasma assessed as reduction in choline release using LPC(16:0) as substrate incubated for 15 hrs |
ACS Med Chem Lett 11: 1335-1341 (2020)
Article DOI: 10.1021/acsmedchemlett.0c00200
BindingDB Entry DOI: 10.7270/Q2DB85D8 |
More data for this
Ligand-Target Pair | |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM50542079
(CHEMBL4647102)Show SMILES OC(=O)C12CCC(CC(=O)N3CCc4c(C3)n(Cc3ccc(F)cc3)c3ncccc43)(CC1)CC2 Show InChI InChI=1S/C28H30FN3O3/c29-20-5-3-19(4-6-20)17-32-23-18-31(15-7-21(23)22-2-1-14-30-25(22)32)24(33)16-27-8-11-28(12-9-27,13-10-27)26(34)35/h1-6,14H,7-13,15-18H2,(H,34,35) | PDB
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| PC cid
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| n/a | n/a | 6.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Ono Pharmaceutical Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of LysoPLD activity of ATX in human plasma assessed as reduction in choline release using LPC(16:0) as substrate incubated for 15 hrs |
ACS Med Chem Lett 11: 1335-1341 (2020)
Article DOI: 10.1021/acsmedchemlett.0c00200
BindingDB Entry DOI: 10.7270/Q2DB85D8 |
More data for this
Ligand-Target Pair | |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM232964
(US9353113, Ref. Ex. 2)Show SMILES OC(=O)[C@H]1CC[C@H](CC(=O)N2CCc3c(C2)n(Cc2ccc(F)cc2F)c2ncccc32)CC1 |r,wU:6.6,wD:3.2,(16.99,1.14,;15.95,-.01,;16.43,-1.47,;14.45,.31,;13.97,1.78,;12.47,2.1,;11.44,.95,;9.93,1.27,;8.9,.13,;9.37,-1.34,;7.39,.45,;6.92,1.91,;5.41,2.23,;4.38,1.09,;4.86,-.37,;6.36,-.69,;3.61,-1.28,;3.61,-2.82,;2.28,-3.59,;.94,-2.82,;-.39,-3.59,;-.39,-5.13,;-1.72,-5.9,;.94,-5.9,;2.28,-5.13,;3.61,-5.9,;2.36,-.37,;.86,-.69,;-.17,.45,;.3,1.91,;1.81,2.23,;2.84,1.09,;11.91,-.51,;13.42,-.83,)| Show InChI InChI=1S/C26H27F2N3O3/c27-19-8-7-18(22(28)13-19)14-31-23-15-30(11-9-20(23)21-2-1-10-29-25(21)31)24(32)12-16-3-5-17(6-4-16)26(33)34/h1-2,7-8,10,13,16-17H,3-6,9,11-12,14-15H2,(H,33,34)/t16-,17- | PDB
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Ono Pharmaceutical Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of LysoPLD activity of ATX in human plasma assessed as reduction in choline release using LPC(16:0) as substrate incubated for 15 hrs |
ACS Med Chem Lett 11: 1335-1341 (2020)
Article DOI: 10.1021/acsmedchemlett.0c00200
BindingDB Entry DOI: 10.7270/Q2DB85D8 |
More data for this
Ligand-Target Pair | |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM50542078
(CHEMBL4634704)Show SMILES OC(=O)C12CCC(CC(=O)N3CCc4c(C3)n(Cc3ccc(F)cc3F)c3ncccc43)(CC1)C2 Show InChI InChI=1S/C27H27F2N3O3/c28-18-4-3-17(21(29)12-18)14-32-22-15-31(11-5-19(22)20-2-1-10-30-24(20)32)23(33)13-26-6-8-27(16-26,9-7-26)25(34)35/h1-4,10,12H,5-9,11,13-16H2,(H,34,35) | PDB
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| PC cid
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| n/a | n/a | 7.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Ono Pharmaceutical Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of LysoPLD activity of ATX in human plasma assessed as reduction in choline release using LPC(16:0) as substrate incubated for 15 hrs |
ACS Med Chem Lett 11: 1335-1341 (2020)
Article DOI: 10.1021/acsmedchemlett.0c00200
BindingDB Entry DOI: 10.7270/Q2DB85D8 |
More data for this
Ligand-Target Pair | |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM50542077
(CHEMBL4634102)Show SMILES OC(=O)C12CCC(CC(=O)N3CCc4c(C3)n(Cc3ccc(F)cc3F)c3ncccc43)(CC1)CC2 Show InChI InChI=1S/C28H29F2N3O3/c29-19-4-3-18(22(30)14-19)16-33-23-17-32(13-5-20(23)21-2-1-12-31-25(21)33)24(34)15-27-6-9-28(10-7-27,11-8-27)26(35)36/h1-4,12,14H,5-11,13,15-17H2,(H,35,36) | PDB
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| PC cid
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| n/a | n/a | 8.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Ono Pharmaceutical Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of LysoPLD activity of ATX in human plasma assessed as reduction in choline release using LPC(16:0) as substrate incubated for 15 hrs |
ACS Med Chem Lett 11: 1335-1341 (2020)
Article DOI: 10.1021/acsmedchemlett.0c00200
BindingDB Entry DOI: 10.7270/Q2DB85D8 |
More data for this
Ligand-Target Pair | |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM50542077
(CHEMBL4634102)Show SMILES OC(=O)C12CCC(CC(=O)N3CCc4c(C3)n(Cc3ccc(F)cc3F)c3ncccc43)(CC1)CC2 Show InChI InChI=1S/C28H29F2N3O3/c29-19-4-3-18(22(30)14-19)16-33-23-17-32(13-5-20(23)21-2-1-12-31-25(21)33)24(34)15-27-6-9-28(10-7-27,11-8-27)26(35)36/h1-4,12,14H,5-11,13,15-17H2,(H,35,36) | PDB
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| PC cid
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| n/a | n/a | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
Ono Pharmaceutical Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human ATX assessed as reduction in choline release using LPC(16:0) as substrate incubated for 15 hrs |
ACS Med Chem Lett 11: 1335-1341 (2020)
Article DOI: 10.1021/acsmedchemlett.0c00200
BindingDB Entry DOI: 10.7270/Q2DB85D8 |
More data for this
Ligand-Target Pair | |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM50542080
(CHEMBL4649390)Show SMILES OC(=O)C12CCC(CC(=O)N3CCc4c(C3)n(Cc3ccc(F)cc3)c3ncccc43)(CC1)C2 Show InChI InChI=1S/C27H28FN3O3/c28-19-5-3-18(4-6-19)15-31-22-16-30(13-7-20(22)21-2-1-12-29-24(21)31)23(32)14-26-8-10-27(17-26,11-9-26)25(33)34/h1-6,12H,7-11,13-17H2,(H,33,34) | PDB
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| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Ono Pharmaceutical Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human ATX assessed as reduction in choline release using LPC(16:0) as substrate incubated for 15 hrs |
ACS Med Chem Lett 11: 1335-1341 (2020)
Article DOI: 10.1021/acsmedchemlett.0c00200
BindingDB Entry DOI: 10.7270/Q2DB85D8 |
More data for this
Ligand-Target Pair | |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM50542078
(CHEMBL4634704)Show SMILES OC(=O)C12CCC(CC(=O)N3CCc4c(C3)n(Cc3ccc(F)cc3F)c3ncccc43)(CC1)C2 Show InChI InChI=1S/C27H27F2N3O3/c28-18-4-3-17(21(29)12-18)14-32-22-15-31(11-5-19(22)20-2-1-10-30-24(20)32)23(33)13-26-6-8-27(16-26,9-7-26)25(34)35/h1-4,10,12H,5-9,11,13-16H2,(H,34,35) | PDB
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| PC cid
PC sid
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| Article
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| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
Ono Pharmaceutical Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human ATX assessed as reduction in choline release using LPC(16:0) as substrate incubated for 15 hrs |
ACS Med Chem Lett 11: 1335-1341 (2020)
Article DOI: 10.1021/acsmedchemlett.0c00200
BindingDB Entry DOI: 10.7270/Q2DB85D8 |
More data for this
Ligand-Target Pair | |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM50542079
(CHEMBL4647102)Show SMILES OC(=O)C12CCC(CC(=O)N3CCc4c(C3)n(Cc3ccc(F)cc3)c3ncccc43)(CC1)CC2 Show InChI InChI=1S/C28H30FN3O3/c29-20-5-3-19(4-6-20)17-32-23-18-31(15-7-21(23)22-2-1-14-30-25(22)32)24(33)16-27-8-11-28(12-9-27,13-10-27)26(34)35/h1-6,14H,7-13,15-18H2,(H,34,35) | PDB
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| PC cid
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| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Ono Pharmaceutical Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human ATX assessed as reduction in choline release using LPC(16:0) as substrate incubated for 15 hrs |
ACS Med Chem Lett 11: 1335-1341 (2020)
Article DOI: 10.1021/acsmedchemlett.0c00200
BindingDB Entry DOI: 10.7270/Q2DB85D8 |
More data for this
Ligand-Target Pair | |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM232964
(US9353113, Ref. Ex. 2)Show SMILES OC(=O)[C@H]1CC[C@H](CC(=O)N2CCc3c(C2)n(Cc2ccc(F)cc2F)c2ncccc32)CC1 |r,wU:6.6,wD:3.2,(16.99,1.14,;15.95,-.01,;16.43,-1.47,;14.45,.31,;13.97,1.78,;12.47,2.1,;11.44,.95,;9.93,1.27,;8.9,.13,;9.37,-1.34,;7.39,.45,;6.92,1.91,;5.41,2.23,;4.38,1.09,;4.86,-.37,;6.36,-.69,;3.61,-1.28,;3.61,-2.82,;2.28,-3.59,;.94,-2.82,;-.39,-3.59,;-.39,-5.13,;-1.72,-5.9,;.94,-5.9,;2.28,-5.13,;3.61,-5.9,;2.36,-.37,;.86,-.69,;-.17,.45,;.3,1.91,;1.81,2.23,;2.84,1.09,;11.91,-.51,;13.42,-.83,)| Show InChI InChI=1S/C26H27F2N3O3/c27-19-8-7-18(22(28)13-19)14-31-23-15-30(11-9-20(23)21-2-1-10-29-25(21)31)24(32)12-16-3-5-17(6-4-16)26(33)34/h1-2,7-8,10,13,16-17H,3-6,9,11-12,14-15H2,(H,33,34)/t16-,17- | PDB
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| PC cid
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| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
Ono Pharmaceutical Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human ATX assessed as reduction in choline release using LPC(16:0) as substrate incubated for 15 hrs |
ACS Med Chem Lett 11: 1335-1341 (2020)
Article DOI: 10.1021/acsmedchemlett.0c00200
BindingDB Entry DOI: 10.7270/Q2DB85D8 |
More data for this
Ligand-Target Pair | |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM50542075
(CHEMBL4634540)Show SMILES OC(=O)[C@@H]1CC[C@H](CC(=O)N2CCc3c(C2)n(Cc2ccc(F)cc2F)c2ncccc32)CC1 |r,wU:6.6,3.2,(29.17,-46.94,;28.14,-48.08,;28.61,-49.55,;26.63,-47.76,;26.16,-46.29,;24.65,-45.97,;23.63,-47.12,;22.12,-46.8,;21.09,-47.95,;21.57,-49.41,;19.59,-47.63,;19.1,-46.15,;17.58,-45.83,;16.55,-46.99,;17.03,-48.47,;18.55,-48.78,;15.78,-49.36,;15.78,-50.9,;14.44,-51.67,;13.11,-50.89,;11.78,-51.66,;11.77,-53.2,;10.44,-53.97,;13.11,-53.97,;14.44,-53.2,;15.78,-53.97,;14.53,-48.46,;13.03,-48.78,;12,-47.64,;12.47,-46.16,;13.99,-45.85,;15.01,-46.99,;24.1,-48.58,;25.6,-48.9,)| Show InChI InChI=1S/C26H27F2N3O3/c27-19-8-7-18(22(28)13-19)14-31-23-15-30(11-9-20(23)21-2-1-10-29-25(21)31)24(32)12-16-3-5-17(6-4-16)26(33)34/h1-2,7-8,10,13,16-17H,3-6,9,11-12,14-15H2,(H,33,34)/t16-,17+ | PDB
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| PC cid
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| n/a | n/a | 16 | n/a | n/a | n/a | n/a | n/a | n/a |
Ono Pharmaceutical Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of LysoPLD activity of ATX in human plasma assessed as reduction in choline release using LPC(16:0) as substrate incubated for 15 hrs |
ACS Med Chem Lett 11: 1335-1341 (2020)
Article DOI: 10.1021/acsmedchemlett.0c00200
BindingDB Entry DOI: 10.7270/Q2DB85D8 |
More data for this
Ligand-Target Pair | |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM50542074
(CHEMBL4642470)Show SMILES OC(=O)[C@H]1CC[C@H](CC(=O)N2CCc3c(C2)n(Cc2cccc(F)c2)c2ncccc32)CC1 |r,wU:6.6,wD:3.2,(89.4,-32.34,;88.37,-33.48,;88.84,-34.94,;86.86,-33.15,;86.39,-31.69,;84.88,-31.36,;83.85,-32.51,;82.35,-32.2,;81.32,-33.34,;81.8,-34.81,;79.81,-33.02,;79.33,-31.55,;77.8,-31.22,;76.78,-32.38,;77.26,-33.86,;78.77,-34.18,;76.01,-34.76,;76,-36.3,;74.67,-37.06,;74.67,-38.6,;73.34,-39.37,;72,-38.59,;72,-37.05,;70.67,-36.28,;73.34,-36.29,;74.76,-33.86,;73.25,-34.17,;72.22,-33.03,;72.7,-31.56,;74.21,-31.24,;75.24,-32.39,;84.33,-33.98,;85.83,-34.3,)| Show InChI InChI=1S/C26H28FN3O3/c27-20-4-1-3-18(13-20)15-30-23-16-29(12-10-21(23)22-5-2-11-28-25(22)30)24(31)14-17-6-8-19(9-7-17)26(32)33/h1-5,11,13,17,19H,6-10,12,14-16H2,(H,32,33)/t17-,19- | PDB
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| n/a | n/a | 17 | n/a | n/a | n/a | n/a | n/a | n/a |
Ono Pharmaceutical Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human ATX assessed as reduction in choline release using LPC(16:0) as substrate incubated for 15 hrs |
ACS Med Chem Lett 11: 1335-1341 (2020)
Article DOI: 10.1021/acsmedchemlett.0c00200
BindingDB Entry DOI: 10.7270/Q2DB85D8 |
More data for this
Ligand-Target Pair | |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM50542070
(CHEMBL4634784)Show SMILES CC(C)(CCCC(=O)N1CCc2c(C1)n(Cc1cccc(F)c1)c1ncccc21)C(O)=O Show InChI InChI=1S/C25H28FN3O3/c1-25(2,24(31)32)11-4-9-22(30)28-13-10-19-20-8-5-12-27-23(20)29(21(19)16-28)15-17-6-3-7-18(26)14-17/h3,5-8,12,14H,4,9-11,13,15-16H2,1-2H3,(H,31,32) | PDB
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| n/a | n/a | 17 | n/a | n/a | n/a | n/a | n/a | n/a |
Ono Pharmaceutical Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human ATX assessed as reduction in choline release using LPC(16:0) as substrate incubated for 15 hrs |
ACS Med Chem Lett 11: 1335-1341 (2020)
Article DOI: 10.1021/acsmedchemlett.0c00200
BindingDB Entry DOI: 10.7270/Q2DB85D8 |
More data for this
Ligand-Target Pair | |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM50542075
(CHEMBL4634540)Show SMILES OC(=O)[C@@H]1CC[C@H](CC(=O)N2CCc3c(C2)n(Cc2ccc(F)cc2F)c2ncccc32)CC1 |r,wU:6.6,3.2,(29.17,-46.94,;28.14,-48.08,;28.61,-49.55,;26.63,-47.76,;26.16,-46.29,;24.65,-45.97,;23.63,-47.12,;22.12,-46.8,;21.09,-47.95,;21.57,-49.41,;19.59,-47.63,;19.1,-46.15,;17.58,-45.83,;16.55,-46.99,;17.03,-48.47,;18.55,-48.78,;15.78,-49.36,;15.78,-50.9,;14.44,-51.67,;13.11,-50.89,;11.78,-51.66,;11.77,-53.2,;10.44,-53.97,;13.11,-53.97,;14.44,-53.2,;15.78,-53.97,;14.53,-48.46,;13.03,-48.78,;12,-47.64,;12.47,-46.16,;13.99,-45.85,;15.01,-46.99,;24.1,-48.58,;25.6,-48.9,)| Show InChI InChI=1S/C26H27F2N3O3/c27-19-8-7-18(22(28)13-19)14-31-23-15-30(11-9-20(23)21-2-1-10-29-25(21)31)24(32)12-16-3-5-17(6-4-16)26(33)34/h1-2,7-8,10,13,16-17H,3-6,9,11-12,14-15H2,(H,33,34)/t16-,17+ | PDB
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Ono Pharmaceutical Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human ATX assessed as reduction in choline release using LPC(16:0) as substrate incubated for 15 hrs |
ACS Med Chem Lett 11: 1335-1341 (2020)
Article DOI: 10.1021/acsmedchemlett.0c00200
BindingDB Entry DOI: 10.7270/Q2DB85D8 |
More data for this
Ligand-Target Pair | |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM50542076
(CHEMBL4643803)Show SMILES C[C@@]1(CC[C@H](CC(=O)N2CCc3c(C2)n(Cc2ccc(F)cc2F)c2ncccc32)CC1)C(O)=O |r,wU:4.4,wD:1.36,(23.5,-7.33,;22.75,-8.66,;22.27,-7.2,;20.76,-6.87,;19.74,-8.02,;18.23,-7.71,;17.2,-8.85,;17.68,-10.32,;15.7,-8.53,;15.21,-7.06,;13.69,-6.73,;12.66,-7.89,;13.15,-9.37,;14.66,-9.69,;11.89,-10.27,;11.89,-11.81,;10.55,-12.57,;9.22,-11.8,;7.89,-12.56,;7.89,-14.1,;6.55,-14.87,;9.23,-14.88,;10.56,-14.11,;11.89,-14.87,;10.64,-9.37,;9.14,-9.68,;8.11,-8.54,;8.59,-7.07,;10.1,-6.75,;11.12,-7.9,;20.21,-9.49,;21.71,-9.81,;24.25,-8.99,;25.28,-7.85,;24.72,-10.45,)| Show InChI InChI=1S/C27H29F2N3O3/c1-27(26(34)35)9-6-17(7-10-27)13-24(33)31-12-8-20-21-3-2-11-30-25(21)32(23(20)16-31)15-18-4-5-19(28)14-22(18)29/h2-5,11,14,17H,6-10,12-13,15-16H2,1H3,(H,34,35)/t17-,27- | PDB
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Ono Pharmaceutical Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human ATX assessed as reduction in choline release using LPC(16:0) as substrate incubated for 15 hrs |
ACS Med Chem Lett 11: 1335-1341 (2020)
Article DOI: 10.1021/acsmedchemlett.0c00200
BindingDB Entry DOI: 10.7270/Q2DB85D8 |
More data for this
Ligand-Target Pair | |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM50542069
(CHEMBL4649090)Show SMILES CC(C)(CCC(=O)N1CCc2c(C1)n(Cc1cccc(F)c1)c1ncccc21)CC(O)=O Show InChI InChI=1S/C25H28FN3O3/c1-25(2,14-23(31)32)10-8-22(30)28-12-9-19-20-7-4-11-27-24(20)29(21(19)16-28)15-17-5-3-6-18(26)13-17/h3-7,11,13H,8-10,12,14-16H2,1-2H3,(H,31,32) | PDB
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Ono Pharmaceutical Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human ATX assessed as reduction in choline release using LPC(16:0) as substrate incubated for 15 hrs |
ACS Med Chem Lett 11: 1335-1341 (2020)
Article DOI: 10.1021/acsmedchemlett.0c00200
BindingDB Entry DOI: 10.7270/Q2DB85D8 |
More data for this
Ligand-Target Pair | |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM50542076
(CHEMBL4643803)Show SMILES C[C@@]1(CC[C@H](CC(=O)N2CCc3c(C2)n(Cc2ccc(F)cc2F)c2ncccc32)CC1)C(O)=O |r,wU:4.4,wD:1.36,(23.5,-7.33,;22.75,-8.66,;22.27,-7.2,;20.76,-6.87,;19.74,-8.02,;18.23,-7.71,;17.2,-8.85,;17.68,-10.32,;15.7,-8.53,;15.21,-7.06,;13.69,-6.73,;12.66,-7.89,;13.15,-9.37,;14.66,-9.69,;11.89,-10.27,;11.89,-11.81,;10.55,-12.57,;9.22,-11.8,;7.89,-12.56,;7.89,-14.1,;6.55,-14.87,;9.23,-14.88,;10.56,-14.11,;11.89,-14.87,;10.64,-9.37,;9.14,-9.68,;8.11,-8.54,;8.59,-7.07,;10.1,-6.75,;11.12,-7.9,;20.21,-9.49,;21.71,-9.81,;24.25,-8.99,;25.28,-7.85,;24.72,-10.45,)| Show InChI InChI=1S/C27H29F2N3O3/c1-27(26(34)35)9-6-17(7-10-27)13-24(33)31-12-8-20-21-3-2-11-30-25(21)32(23(20)16-31)15-18-4-5-19(28)14-22(18)29/h2-5,11,14,17H,6-10,12-13,15-16H2,1H3,(H,34,35)/t17-,27- | PDB
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Ono Pharmaceutical Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of LysoPLD activity of ATX in human plasma assessed as reduction in choline release using LPC(16:0) as substrate incubated for 15 hrs |
ACS Med Chem Lett 11: 1335-1341 (2020)
Article DOI: 10.1021/acsmedchemlett.0c00200
BindingDB Entry DOI: 10.7270/Q2DB85D8 |
More data for this
Ligand-Target Pair | |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM50542072
(CHEMBL4645794)Show SMILES OC(=O)c1ccc(CC(=O)N2CCc3c(C2)n(Cc2cccc(F)c2)c2ncccc32)cc1 Show InChI InChI=1S/C26H22FN3O3/c27-20-4-1-3-18(13-20)15-30-23-16-29(12-10-21(23)22-5-2-11-28-25(22)30)24(31)14-17-6-8-19(9-7-17)26(32)33/h1-9,11,13H,10,12,14-16H2,(H,32,33) | PDB
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Ono Pharmaceutical Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human ATX assessed as reduction in choline release using LPC(16:0) as substrate incubated for 15 hrs |
ACS Med Chem Lett 11: 1335-1341 (2020)
Article DOI: 10.1021/acsmedchemlett.0c00200
BindingDB Entry DOI: 10.7270/Q2DB85D8 |
More data for this
Ligand-Target Pair | |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM50542073
(CHEMBL4639112)Show SMILES OC(=O)[C@@H]1CC[C@H](CC(=O)N2CCc3c(C2)n(Cc2cccc(F)c2)c2ncccc32)CC1 |r,wU:6.6,3.2,(67.65,-32.84,;66.62,-33.98,;67.09,-35.45,;65.11,-33.66,;64.64,-32.19,;63.13,-31.87,;62.11,-33.02,;60.6,-32.7,;59.57,-33.85,;60.05,-35.31,;58.07,-33.53,;57.58,-32.05,;56.06,-31.73,;55.03,-32.89,;55.51,-34.37,;57.03,-34.68,;54.26,-35.26,;54.26,-36.8,;52.92,-37.57,;52.92,-39.1,;51.6,-39.87,;50.25,-39.1,;50.26,-37.56,;48.93,-36.78,;51.59,-36.79,;53.01,-34.36,;51.51,-34.68,;50.48,-33.54,;50.96,-32.06,;52.47,-31.75,;53.49,-32.89,;62.58,-34.48,;64.08,-34.8,)| Show InChI InChI=1S/C26H28FN3O3/c27-20-4-1-3-18(13-20)15-30-23-16-29(12-10-21(23)22-5-2-11-28-25(22)30)24(31)14-17-6-8-19(9-7-17)26(32)33/h1-5,11,13,17,19H,6-10,12,14-16H2,(H,32,33)/t17-,19+ | PDB
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Ono Pharmaceutical Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human ATX assessed as reduction in choline release using LPC(16:0) as substrate incubated for 15 hrs |
ACS Med Chem Lett 11: 1335-1341 (2020)
Article DOI: 10.1021/acsmedchemlett.0c00200
BindingDB Entry DOI: 10.7270/Q2DB85D8 |
More data for this
Ligand-Target Pair | |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM325558
(6-[9-(3-fluorobenzyl)-5,6,8,9-tetrahydro-7H-pyrido...)Show SMILES OC(=O)CCCCC(=O)N1CCc2c(C1)n(Cc1cccc(F)c1)c1ncccc21 Show InChI InChI=1S/C23H24FN3O3/c24-17-6-3-5-16(13-17)14-27-20-15-26(21(28)8-1-2-9-22(29)30)12-10-18(20)19-7-4-11-25-23(19)27/h3-7,11,13H,1-2,8-10,12,14-15H2,(H,29,30) | PDB
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Ono Pharmaceutical Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human ATX assessed as reduction in choline release using LPC(16:0) as substrate incubated for 15 hrs |
ACS Med Chem Lett 11: 1335-1341 (2020)
Article DOI: 10.1021/acsmedchemlett.0c00200
BindingDB Entry DOI: 10.7270/Q2DB85D8 |
More data for this
Ligand-Target Pair | |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM50542071
(CHEMBL4643425)Show SMILES OC(=O)c1cccc(CC(=O)N2CCc3c(C2)n(Cc2cccc(F)c2)c2ncccc32)c1 Show InChI InChI=1S/C26H22FN3O3/c27-20-7-2-5-18(13-20)15-30-23-16-29(11-9-21(23)22-8-3-10-28-25(22)30)24(31)14-17-4-1-6-19(12-17)26(32)33/h1-8,10,12-13H,9,11,14-16H2,(H,32,33) | PDB
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Ono Pharmaceutical Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human ATX assessed as reduction in choline release using LPC(16:0) as substrate incubated for 15 hrs |
ACS Med Chem Lett 11: 1335-1341 (2020)
Article DOI: 10.1021/acsmedchemlett.0c00200
BindingDB Entry DOI: 10.7270/Q2DB85D8 |
More data for this
Ligand-Target Pair | |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM50542067
(CHEMBL4641471)Show SMILES OC(=O)CCCCC(=O)N1CCc2c(C1)n(Cc1ccccc1)c1ncccc21 Show InChI InChI=1S/C23H25N3O3/c27-21(10-4-5-11-22(28)29)25-14-12-18-19-9-6-13-24-23(19)26(20(18)16-25)15-17-7-2-1-3-8-17/h1-3,6-9,13H,4-5,10-12,14-16H2,(H,28,29) | PDB
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Ono Pharmaceutical Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human ATX assessed as reduction in choline release using LPC(16:0) as substrate incubated for 15 hrs |
ACS Med Chem Lett 11: 1335-1341 (2020)
Article DOI: 10.1021/acsmedchemlett.0c00200
BindingDB Entry DOI: 10.7270/Q2DB85D8 |
More data for this
Ligand-Target Pair | |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM50542068
(CHEMBL4648748)Show SMILES OC(=O)CCCCCC(=O)N1CCc2c(C1)n(Cc1ccccc1)c1ncccc21 Show InChI InChI=1S/C24H27N3O3/c28-22(11-5-2-6-12-23(29)30)26-15-13-19-20-10-7-14-25-24(20)27(21(19)17-26)16-18-8-3-1-4-9-18/h1,3-4,7-10,14H,2,5-6,11-13,15-17H2,(H,29,30) | PDB
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Ono Pharmaceutical Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human ATX assessed as reduction in choline release using LPC(16:0) as substrate incubated for 15 hrs |
ACS Med Chem Lett 11: 1335-1341 (2020)
Article DOI: 10.1021/acsmedchemlett.0c00200
BindingDB Entry DOI: 10.7270/Q2DB85D8 |
More data for this
Ligand-Target Pair | |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM50542070
(CHEMBL4634784)Show SMILES CC(C)(CCCC(=O)N1CCc2c(C1)n(Cc1cccc(F)c1)c1ncccc21)C(O)=O Show InChI InChI=1S/C25H28FN3O3/c1-25(2,24(31)32)11-4-9-22(30)28-13-10-19-20-8-5-12-27-23(20)29(21(19)16-28)15-17-6-3-7-18(26)14-17/h3,5-8,12,14H,4,9-11,13,15-16H2,1-2H3,(H,31,32) | PDB
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Ono Pharmaceutical Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of LysoPLD activity of ATX in human plasma assessed as reduction in choline release using LPC(16:0) as substrate incubated for 15 hrs |
ACS Med Chem Lett 11: 1335-1341 (2020)
Article DOI: 10.1021/acsmedchemlett.0c00200
BindingDB Entry DOI: 10.7270/Q2DB85D8 |
More data for this
Ligand-Target Pair | |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM50542066
(CHEMBL4638236)Show SMILES OC(=O)CCCC(=O)N1CCc2c(C1)n(Cc1ccccc1)c1ncccc21 Show InChI InChI=1S/C22H23N3O3/c26-20(9-4-10-21(27)28)24-13-11-17-18-8-5-12-23-22(18)25(19(17)15-24)14-16-6-2-1-3-7-16/h1-3,5-8,12H,4,9-11,13-15H2,(H,27,28) | PDB
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Ono Pharmaceutical Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human ATX assessed as reduction in choline release using LPC(16:0) as substrate incubated for 15 hrs |
ACS Med Chem Lett 11: 1335-1341 (2020)
Article DOI: 10.1021/acsmedchemlett.0c00200
BindingDB Entry DOI: 10.7270/Q2DB85D8 |
More data for this
Ligand-Target Pair | |
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
(Homo sapiens (Human)) | BDBM50542065
(CHEMBL4634304)Show SMILES OC(=O)CCC(=O)N1CCc2c(C1)n(Cc1ccccc1)c1ncccc21 Show InChI InChI=1S/C21H21N3O3/c25-19(8-9-20(26)27)23-12-10-16-17-7-4-11-22-21(17)24(18(16)14-23)13-15-5-2-1-3-6-15/h1-7,11H,8-10,12-14H2,(H,26,27) | PDB
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| n/a | n/a | 5.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Ono Pharmaceutical Co., Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human ATX assessed as reduction in choline release using LPC(16:0) as substrate incubated for 15 hrs |
ACS Med Chem Lett 11: 1335-1341 (2020)
Article DOI: 10.1021/acsmedchemlett.0c00200
BindingDB Entry DOI: 10.7270/Q2DB85D8 |
More data for this
Ligand-Target Pair | |
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