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Compile Data Set for Download or QSAR

Found 66 hits from Babraham Research Campus   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Autotaxin


(Homo sapiens (Human))
BDBM50200622
PNG
(CHEMBL3917975)
Show SMILES C[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C25H22ClF3N4O2/c1-16(18-6-8-19(26)9-7-18)31-23(34)13-12-22-32-21-3-2-14-30-24(21)33(22)15-17-4-10-20(11-5-17)35-25(27,28)29/h2-11,14,16H,12-13,15H2,1H3,(H,31,34)/t16-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Autotaxin


(Homo sapiens (Human))
BDBM50200572
PNG
(CHEMBL3889955)
Show SMILES C[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(cc1)C(F)(F)F)c1ccc(Cl)cc1
Show InChI InChI=1S/C25H22ClF3N4O/c1-16(18-6-10-20(26)11-7-18)31-23(34)13-12-22-32-21-3-2-14-30-24(21)33(22)15-17-4-8-19(9-5-17)25(27,28)29/h2-11,14,16H,12-13,15H2,1H3,(H,31,34)/t16-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50200579
PNG
(CHEMBL3917466)
Show SMILES C[C@H](NC(=O)CSc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C24H20F4N4O2S/c1-15(17-6-8-18(25)9-7-17)30-21(33)14-35-23-31-20-3-2-12-29-22(20)32(23)13-16-4-10-19(11-5-16)34-24(26,27)28/h2-12,15H,13-14H2,1H3,(H,30,33)/t15-/m0/s1
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Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50200569
PNG
(CHEMBL3946146)
Show SMILES C[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(OC(F)F)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C25H23ClF2N4O2/c1-16(18-6-8-19(26)9-7-18)30-23(33)13-12-22-31-21-3-2-14-29-24(21)32(22)15-17-4-10-20(11-5-17)34-25(27)28/h2-11,14,16,25H,12-13,15H2,1H3,(H,30,33)/t16-/m0/s1
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Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50200582
PNG
(CHEMBL3944813)
Show SMILES COc1ccc(Cn2c(CCC(=O)N[C@@H](C)c3ccc(Cl)cc3)nc3cccnc23)cc1
Show InChI InChI=1S/C25H25ClN4O2/c1-17(19-7-9-20(26)10-8-19)28-24(31)14-13-23-29-22-4-3-15-27-25(22)30(23)16-18-5-11-21(32-2)12-6-18/h3-12,15,17H,13-14,16H2,1-2H3,(H,28,31)/t17-/m0/s1
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Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50200624
PNG
(CHEMBL3912114)
Show SMILES C[C@H](NC(=O)CCc1nc2ccncc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C25H22ClF3N4O2/c1-16(18-4-6-19(26)7-5-18)31-24(34)11-10-23-32-21-12-13-30-14-22(21)33(23)15-17-2-8-20(9-3-17)35-25(27,28)29/h2-9,12-14,16H,10-11,15H2,1H3,(H,31,34)/t16-/m0/s1
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Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50187693
PNG
(CHEMBL3186509)
Show SMILES Clc1cc(Cl)cc(COC(=O)N2CCN(CCC(=O)c3ccc4[nH]c(=O)oc4c3)CC2)c1
Show InChI InChI=1S/C22H21Cl2N3O5/c23-16-9-14(10-17(24)12-16)13-31-22(30)27-7-5-26(6-8-27)4-3-19(28)15-1-2-18-20(11-15)32-21(29)25-18/h1-2,9-12H,3-8,13H2,(H,25,29)
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n/an/a 3n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Autotaxin


(Homo sapiens (Human))
BDBM50200664
PNG
(CHEMBL3983022)
Show SMILES C[C@H](NC(=O)COc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C24H20ClF3N4O3/c1-15(17-6-8-18(25)9-7-17)30-21(33)14-34-23-31-20-3-2-12-29-22(20)32(23)13-16-4-10-19(11-5-16)35-24(26,27)28/h2-12,15H,13-14H2,1H3,(H,30,33)/t15-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50200650
PNG
(CHEMBL3926932)
Show SMILES OC[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(F)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C24H22ClFN4O2/c25-18-7-5-17(6-8-18)21(15-31)29-23(32)12-11-22-28-20-2-1-13-27-24(20)30(22)14-16-3-9-19(26)10-4-16/h1-10,13,21,31H,11-12,14-15H2,(H,29,32)/t21-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50200666
PNG
(CHEMBL3916898)
Show SMILES C[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C24H22F2N4O/c1-16(18-6-10-20(26)11-7-18)28-23(31)13-12-22-29-21-3-2-14-27-24(21)30(22)15-17-4-8-19(25)9-5-17/h2-11,14,16H,12-13,15H2,1H3,(H,28,31)/t16-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50200578
PNG
(CHEMBL3982059)
Show SMILES C[C@H](NC(=O)CCc1nc2ccncc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C25H22F4N4O2/c1-16(18-4-6-19(26)7-5-18)31-24(34)11-10-23-32-21-12-13-30-14-22(21)33(23)15-17-2-8-20(9-3-17)35-25(27,28)29/h2-9,12-14,16H,10-11,15H2,1H3,(H,31,34)/t16-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50200580
PNG
(CHEMBL3907343)
Show SMILES C[C@H](NC(=O)NCc1nc2cccnc2n1Cc1ccc(F)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H21ClFN5O/c1-15(17-6-8-18(24)9-7-17)28-23(31)27-13-21-29-20-3-2-12-26-22(20)30(21)14-16-4-10-19(25)11-5-16/h2-12,15H,13-14H2,1H3,(H2,27,28,31)/t15-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50200651
PNG
(CHEMBL3964183)
Show SMILES C[C@H](NC(=O)C[S+]([O-])c1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C24H20F4N4O3S/c1-15(17-6-8-18(25)9-7-17)30-21(33)14-36(34)23-31-20-3-2-12-29-22(20)32(23)13-16-4-10-19(11-5-16)35-24(26,27)28/h2-12,15H,13-14H2,1H3,(H,30,33)/t15-,36?/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50200622
PNG
(CHEMBL3917975)
Show SMILES C[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C25H22ClF3N4O2/c1-16(18-6-8-19(26)9-7-18)31-23(34)13-12-22-32-21-3-2-14-30-24(21)33(22)15-17-4-10-20(11-5-17)35-25(27,28)29/h2-11,14,16H,12-13,15H2,1H3,(H,31,34)/t16-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of ATX in human plasma assessed as decrease in hydrolysis of lysophosphatidylcholine by measuring choline release after 24 hrs by horserad...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Autotaxin


(Homo sapiens (Human))
BDBM50200572
PNG
(CHEMBL3889955)
Show SMILES C[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(cc1)C(F)(F)F)c1ccc(Cl)cc1
Show InChI InChI=1S/C25H22ClF3N4O/c1-16(18-6-10-20(26)11-7-18)31-23(34)13-12-22-32-21-3-2-14-30-24(21)33(22)15-17-4-8-19(9-5-17)25(27,28)29/h2-11,14,16H,12-13,15H2,1H3,(H,31,34)/t16-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of ATX in human plasma assessed as decrease in hydrolysis of lysophosphatidylcholine by measuring choline release after 24 hrs by horserad...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50200661
PNG
(CHEMBL3907905)
Show SMILES COc1ccc(Cn2c(CCC(=O)N[C@@H](C)c3ccccc3)nc3cccnc23)cc1
Show InChI InChI=1S/C25H26N4O2/c1-18(20-7-4-3-5-8-20)27-24(30)15-14-23-28-22-9-6-16-26-25(22)29(23)17-19-10-12-21(31-2)13-11-19/h3-13,16,18H,14-15,17H2,1-2H3,(H,27,30)/t18-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50200579
PNG
(CHEMBL3917466)
Show SMILES C[C@H](NC(=O)CSc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C24H20F4N4O2S/c1-15(17-6-8-18(25)9-7-17)30-21(33)14-35-23-31-20-3-2-12-29-22(20)32(23)13-16-4-10-19(11-5-16)34-24(26,27)28/h2-12,15H,13-14H2,1H3,(H,30,33)/t15-/m0/s1
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n/an/a 19n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of ATX in human plasma assessed as decrease in hydrolysis of lysophosphatidylcholine by measuring choline release after 24 hrs by horserad...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50200650
PNG
(CHEMBL3926932)
Show SMILES OC[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(F)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C24H22ClFN4O2/c25-18-7-5-17(6-8-18)21(15-31)29-23(32)12-11-22-28-20-2-1-13-27-24(20)30(22)14-16-3-9-19(26)10-4-16/h1-10,13,21,31H,11-12,14-15H2,(H,29,32)/t21-/m0/s1
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n/an/a 26n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of ATX in human plasma assessed as decrease in hydrolysis of lysophosphatidylcholine by measuring choline release after 24 hrs by horserad...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50200570
PNG
(CHEMBL3953575)
Show SMILES Clc1ccc(CNC(=O)CCc2nc3cccnc3n2Cc2ccccc2)cc1
Show InChI InChI=1S/C23H21ClN4O/c24-19-10-8-17(9-11-19)15-26-22(29)13-12-21-27-20-7-4-14-25-23(20)28(21)16-18-5-2-1-3-6-18/h1-11,14H,12-13,15-16H2,(H,26,29)
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n/an/a 29n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50200578
PNG
(CHEMBL3982059)
Show SMILES C[C@H](NC(=O)CCc1nc2ccncc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C25H22F4N4O2/c1-16(18-4-6-19(26)7-5-18)31-24(34)11-10-23-32-21-12-13-30-14-22(21)33(23)15-17-2-8-20(9-3-17)35-25(27,28)29/h2-9,12-14,16H,10-11,15H2,1H3,(H,31,34)/t16-/m0/s1
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n/an/a 32n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of ATX in human plasma assessed as decrease in hydrolysis of lysophosphatidylcholine by measuring choline release after 24 hrs by horserad...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50200624
PNG
(CHEMBL3912114)
Show SMILES C[C@H](NC(=O)CCc1nc2ccncc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C25H22ClF3N4O2/c1-16(18-4-6-19(26)7-5-18)31-24(34)11-10-23-32-21-12-13-30-14-22(21)33(23)15-17-2-8-20(9-3-17)35-25(27,28)29/h2-9,12-14,16H,10-11,15H2,1H3,(H,31,34)/t16-/m0/s1
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n/an/a 34n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of ATX in human plasma assessed as decrease in hydrolysis of lysophosphatidylcholine by measuring choline release after 24 hrs by horserad...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50200622
PNG
(CHEMBL3917975)
Show SMILES C[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C25H22ClF3N4O2/c1-16(18-6-8-19(26)9-7-18)31-23(34)13-12-22-32-21-3-2-14-30-24(21)33(22)15-17-4-10-20(11-5-17)35-25(27,28)29/h2-11,14,16H,12-13,15H2,1H3,(H,31,34)/t16-/m0/s1
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n/an/a 38n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of ATX in human plasma assessed as decrease in LPA C18:1 levels after 24 hrs by horseradish peroxidase/choline oxidase-coupled assay


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Autotaxin


(Homo sapiens (Human))
BDBM50200667
PNG
(CHEMBL3954360)
Show SMILES C[C@H](NC(=O)COc1nc2cccnc2n1Cc1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C23H20F2N4O2/c1-15(17-6-10-19(25)11-7-17)27-21(30)14-31-23-28-20-3-2-12-26-22(20)29(23)13-16-4-8-18(24)9-5-16/h2-12,15H,13-14H2,1H3,(H,27,30)/t15-/m0/s1
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n/an/a 39n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50200564
PNG
(CHEMBL1889181)
Show SMILES COc1ccc(CNC(=O)CCc2nc3cccnc3n2Cc2ccccc2)cc1
Show InChI InChI=1S/C24H24N4O2/c1-30-20-11-9-18(10-12-20)16-26-23(29)14-13-22-27-21-8-5-15-25-24(21)28(22)17-19-6-3-2-4-7-19/h2-12,15H,13-14,16-17H2,1H3,(H,26,29)
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n/an/a 40n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50200569
PNG
(CHEMBL3946146)
Show SMILES C[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(OC(F)F)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C25H23ClF2N4O2/c1-16(18-6-8-19(26)9-7-18)30-23(33)13-12-22-31-21-3-2-14-29-24(21)32(22)15-17-4-10-20(11-5-17)34-25(27)28/h2-11,14,16,25H,12-13,15H2,1H3,(H,30,33)/t16-/m0/s1
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n/an/a 44n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of ATX in human plasma assessed as decrease in hydrolysis of lysophosphatidylcholine by measuring choline release after 24 hrs by horserad...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50200663
PNG
(CHEMBL3934551)
Show SMILES C[C@H](NC(=O)CCc1nc2ccncc2n1Cc1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C24H22F2N4O/c1-16(18-4-8-20(26)9-5-18)28-24(31)11-10-23-29-21-12-13-27-14-22(21)30(23)15-17-2-6-19(25)7-3-17/h2-9,12-14,16H,10-11,15H2,1H3,(H,28,31)/t16-/m0/s1
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n/an/a 52n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50200621
PNG
(CHEMBL3916907)
Show SMILES C[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H24N4O/c1-18(20-11-6-3-7-12-20)26-23(29)15-14-22-27-21-13-8-16-25-24(21)28(22)17-19-9-4-2-5-10-19/h2-13,16,18H,14-15,17H2,1H3,(H,26,29)/t18-/m0/s1
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n/an/a 68n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50200581
PNG
(CHEMBL3945659)
Show SMILES C[C@H](NC(=O)NCc1nc2cccnc2n1Cc1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C23H21F2N5O/c1-15(17-6-10-19(25)11-7-17)28-23(31)27-13-21-29-20-3-2-12-26-22(20)30(21)14-16-4-8-18(24)9-5-16/h2-12,15H,13-14H2,1H3,(H2,27,28,31)/t15-/m0/s1
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n/an/a 80n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50200664
PNG
(CHEMBL3983022)
Show SMILES C[C@H](NC(=O)COc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C24H20ClF3N4O3/c1-15(17-6-8-18(25)9-7-17)30-21(33)14-34-23-31-20-3-2-12-29-22(20)32(23)13-16-4-10-19(11-5-16)35-24(26,27)28/h2-12,15H,13-14H2,1H3,(H,30,33)/t15-/m0/s1
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n/an/a 99n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of ATX in human plasma assessed as decrease in hydrolysis of lysophosphatidylcholine by measuring choline release after 24 hrs by horserad...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50200651
PNG
(CHEMBL3964183)
Show SMILES C[C@H](NC(=O)C[S+]([O-])c1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C24H20F4N4O3S/c1-15(17-6-8-18(25)9-7-17)30-21(33)14-36(34)23-31-20-3-2-12-29-22(20)32(23)13-16-4-10-19(11-5-16)35-24(26,27)28/h2-12,15H,13-14H2,1H3,(H,30,33)/t15-,36?/m0/s1
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n/an/a 178n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of ATX in human plasma assessed as decrease in hydrolysis of lysophosphatidylcholine by measuring choline release after 24 hrs by horserad...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50200651
PNG
(CHEMBL3964183)
Show SMILES C[C@H](NC(=O)C[S+]([O-])c1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C24H20F4N4O3S/c1-15(17-6-8-18(25)9-7-17)30-21(33)14-36(34)23-31-20-3-2-12-29-22(20)32(23)13-16-4-10-19(11-5-16)35-24(26,27)28/h2-12,15H,13-14H2,1H3,(H,30,33)/t15-,36?/m0/s1
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n/an/a 178n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50200651
PNG
(CHEMBL3964183)
Show SMILES C[C@H](NC(=O)C[S+]([O-])c1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C24H20F4N4O3S/c1-15(17-6-8-18(25)9-7-17)30-21(33)14-36(34)23-31-20-3-2-12-29-22(20)32(23)13-16-4-10-19(11-5-16)35-24(26,27)28/h2-12,15H,13-14H2,1H3,(H,30,33)/t15-,36?/m0/s1
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n/an/a 207n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of ATX in human plasma assessed as decrease in hydrolysis of lysophosphatidylcholine by measuring choline release after 24 hrs by horserad...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50200582
PNG
(CHEMBL3944813)
Show SMILES COc1ccc(Cn2c(CCC(=O)N[C@@H](C)c3ccc(Cl)cc3)nc3cccnc23)cc1
Show InChI InChI=1S/C25H25ClN4O2/c1-17(19-7-9-20(26)10-8-19)28-24(31)14-13-23-29-22-4-3-15-27-25(22)30(23)16-18-5-11-21(32-2)12-6-18/h3-12,15,17H,13-14,16H2,1-2H3,(H,28,31)/t17-/m0/s1
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n/an/a 215n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of ATX in human plasma assessed as decrease in hydrolysis of lysophosphatidylcholine by measuring choline release after 24 hrs by horserad...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50200621
PNG
(CHEMBL3916907)
Show SMILES C[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H24N4O/c1-18(20-11-6-3-7-12-20)26-23(29)15-14-22-27-21-13-8-16-25-24(21)28(22)17-19-9-4-2-5-10-19/h2-13,16,18H,14-15,17H2,1H3,(H,26,29)/t18-/m0/s1
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n/an/a 288n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of ATX in human plasma assessed as decrease in hydrolysis of lysophosphatidylcholine by measuring choline release after 24 hrs by horserad...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50187693
PNG
(CHEMBL3186509)
Show SMILES Clc1cc(Cl)cc(COC(=O)N2CCN(CCC(=O)c3ccc4[nH]c(=O)oc4c3)CC2)c1
Show InChI InChI=1S/C22H21Cl2N3O5/c23-16-9-14(10-17(24)12-16)13-31-22(30)27-7-5-26(6-8-27)4-3-19(28)15-1-2-18-20(11-15)32-21(29)25-18/h1-2,9-12H,3-8,13H2,(H,25,29)
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n/an/a 289n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of ATX in human plasma assessed as decrease in hydrolysis of lysophosphatidylcholine by measuring choline release after 24 hrs by horserad...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Autotaxin


(Homo sapiens (Human))
BDBM50200661
PNG
(CHEMBL3907905)
Show SMILES COc1ccc(Cn2c(CCC(=O)N[C@@H](C)c3ccccc3)nc3cccnc23)cc1
Show InChI InChI=1S/C25H26N4O2/c1-18(20-7-4-3-5-8-20)27-24(30)15-14-23-28-22-9-6-16-26-25(22)29(23)17-19-10-12-21(31-2)13-11-19/h3-13,16,18H,14-15,17H2,1-2H3,(H,27,30)/t18-/m0/s1
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n/an/a 318n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of ATX in human plasma assessed as decrease in hydrolysis of lysophosphatidylcholine by measuring choline release after 24 hrs by horserad...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50200567
PNG
(CHEMBL3971187)
Show SMILES Fc1ccc(CNC(=O)CCc2nc3cccnc3n2Cc2ccccc2)cc1
Show InChI InChI=1S/C23H21FN4O/c24-19-10-8-17(9-11-19)15-26-22(29)13-12-21-27-20-7-4-14-25-23(20)28(21)16-18-5-2-1-3-6-18/h1-11,14H,12-13,15-16H2,(H,26,29)
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n/an/a 324n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50200663
PNG
(CHEMBL3934551)
Show SMILES C[C@H](NC(=O)CCc1nc2ccncc2n1Cc1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C24H22F2N4O/c1-16(18-4-8-20(26)9-5-18)28-24(31)11-10-23-29-21-12-13-27-14-22(21)30(23)15-17-2-6-19(25)7-3-17/h2-9,12-14,16H,10-11,15H2,1H3,(H,28,31)/t16-/m0/s1
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Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of ATX in human plasma assessed as decrease in hydrolysis of lysophosphatidylcholine by measuring choline release after 24 hrs by horserad...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50200583
PNG
(CHEMBL3899987)
Show SMILES C[C@H](NC(=O)OCc1nc2cccnc2n1Cc1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C23H20F2N4O2/c1-15(17-6-10-19(25)11-7-17)27-23(30)31-14-21-28-20-3-2-12-26-22(20)29(21)13-16-4-8-18(24)9-5-16/h2-12,15H,13-14H2,1H3,(H,27,30)/t15-/m0/s1
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n/an/a 366n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50200580
PNG
(CHEMBL3907343)
Show SMILES C[C@H](NC(=O)NCc1nc2cccnc2n1Cc1ccc(F)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H21ClFN5O/c1-15(17-6-8-18(24)9-7-17)28-23(31)27-13-21-29-20-3-2-12-26-22(20)30(21)14-16-4-10-19(25)11-5-16/h2-12,15H,13-14H2,1H3,(H2,27,28,31)/t15-/m0/s1
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n/an/a 414n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of ATX in human plasma assessed as decrease in hydrolysis of lysophosphatidylcholine by measuring choline release after 24 hrs by horserad...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50200665
PNG
(CHEMBL3965701)
Show SMILES O=C(CCc1nc2cccnc2n1Cc1ccccc1)NCC1CCCCC1
Show InChI InChI=1S/C23H28N4O/c28-22(25-16-18-8-3-1-4-9-18)14-13-21-26-20-12-7-15-24-23(20)27(21)17-19-10-5-2-6-11-19/h2,5-7,10-12,15,18H,1,3-4,8-9,13-14,16-17H2,(H,25,28)
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n/an/a 444n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50200666
PNG
(CHEMBL3916898)
Show SMILES C[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C24H22F2N4O/c1-16(18-6-10-20(26)11-7-18)28-23(31)13-12-22-29-21-3-2-14-27-24(21)30(22)15-17-4-8-19(25)9-5-17/h2-11,14,16H,12-13,15H2,1H3,(H,28,31)/t16-/m0/s1
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n/an/a 444n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of ATX in human plasma assessed as decrease in hydrolysis of lysophosphatidylcholine by measuring choline release after 24 hrs by horserad...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50200564
PNG
(CHEMBL1889181)
Show SMILES COc1ccc(CNC(=O)CCc2nc3cccnc3n2Cc2ccccc2)cc1
Show InChI InChI=1S/C24H24N4O2/c1-30-20-11-9-18(10-12-20)16-26-23(29)14-13-22-27-21-8-5-15-25-24(21)28(22)17-19-6-3-2-4-7-19/h2-12,15H,13-14,16-17H2,1H3,(H,26,29)
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n/an/a 473n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50200573
PNG
(CHEMBL1316911)
Show SMILES Cc1ccc(CNC(=O)CCc2nc3cccnc3n2Cc2ccccc2)cc1
Show InChI InChI=1S/C24H24N4O/c1-18-9-11-19(12-10-18)16-26-23(29)14-13-22-27-21-8-5-15-25-24(21)28(22)17-20-6-3-2-4-7-20/h2-12,15H,13-14,16-17H2,1H3,(H,26,29)
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n/an/a 627n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50200667
PNG
(CHEMBL3954360)
Show SMILES C[C@H](NC(=O)COc1nc2cccnc2n1Cc1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C23H20F2N4O2/c1-15(17-6-10-19(25)11-7-17)27-21(30)14-31-23-28-20-3-2-12-26-22(20)29(23)13-16-4-8-18(24)9-5-16/h2-12,15H,13-14H2,1H3,(H,27,30)/t15-/m0/s1
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n/an/a 821n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of ATX in human plasma assessed as decrease in hydrolysis of lysophosphatidylcholine by measuring choline release after 24 hrs by horserad...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50200577
PNG
(CHEMBL3928269)
Show SMILES O=C(CCc1nc2cccnc2n1Cc1ccccc1)NCc1cccs1
Show InChI InChI=1S/C21H20N4OS/c26-20(23-14-17-8-5-13-27-17)11-10-19-24-18-9-4-12-22-21(18)25(19)15-16-6-2-1-3-7-16/h1-9,12-13H,10-11,14-15H2,(H,23,26)
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n/an/a 856n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50200623
PNG
(CHEMBL3971151)
Show SMILES C[C@H](OC(=O)NCc1nc2cccnc2n1Cc1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C23H20F2N4O2/c1-15(17-6-10-19(25)11-7-17)31-23(30)27-13-21-28-20-3-2-12-26-22(20)29(21)14-16-4-8-18(24)9-5-16/h2-12,15H,13-14H2,1H3,(H,27,30)/t15-/m0/s1
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n/an/a 957n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50200581
PNG
(CHEMBL3945659)
Show SMILES C[C@H](NC(=O)NCc1nc2cccnc2n1Cc1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C23H21F2N5O/c1-15(17-6-10-19(25)11-7-17)28-23(31)27-13-21-29-20-3-2-12-26-22(20)30(21)14-16-4-8-18(24)9-5-16/h2-12,15H,13-14H2,1H3,(H2,27,28,31)/t15-/m0/s1
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n/an/a 1.05E+3n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of ATX in human plasma assessed as decrease in hydrolysis of lysophosphatidylcholine by measuring choline release after 24 hrs by horserad...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50200626
PNG
(CHEMBL3935870)
Show SMILES COc1ccc(Cn2c(CCC(=O)N[C@H](C)c3ccccc3)nc3cccnc23)cc1
Show InChI InChI=1S/C25H26N4O2/c1-18(20-7-4-3-5-8-20)27-24(30)15-14-23-28-22-9-6-16-26-25(22)29(23)17-19-10-12-21(31-2)13-11-19/h3-13,16,18H,14-15,17H2,1-2H3,(H,27,30)/t18-/m1/s1
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n/an/a 1.06E+3n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50200585
PNG
(CHEMBL3900026)
Show SMILES O=C(CCc1nc2cccnc2n1Cc1ccccc1)NCc1ccccc1
Show InChI InChI=1S/C23H22N4O/c28-22(25-16-18-8-3-1-4-9-18)14-13-21-26-20-12-7-15-24-23(20)27(21)17-19-10-5-2-6-11-19/h1-12,15H,13-14,16-17H2,(H,25,28)
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n/an/a 1.24E+3n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...


Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
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