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Compile Data Set for Download or QSAR

Found 719 hits of ic50 data for polymerid = 5705,5706,7135   
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))
BDBM50187686
PNG
(CHEMBL3828074 | US9670204, 2 2-((2-ethyl-6-(4-(2-(...)
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
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n/an/a 0.0100n/an/an/an/an/an/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


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50300212
PNG
(2-(4-{[(3-Trifluoromethylphenyl)amino]carbonothioy...)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cnc(nc12)N1CCN(CC1)C(=S)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C22H21F3N6O3S/c1-2-29-12-16(19(33)34)17(32)15-11-26-20(28-18(15)29)30-6-8-31(9-7-30)21(35)27-14-5-3-4-13(10-14)22(23,24)25/h3-5,10-12H,2,6-9H2,1H3,(H,27,35)(H,33,34)
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n/an/a 0.900n/an/an/an/an/an/a



The University of Memphis

Curated by ChEMBL


Assay Description
Inhibition of human autotaxin isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay


J Med Chem 53: 1056-66 (2010)

More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50187688
PNG
(CHEMBL3828650)
Show SMILES NS(=O)(=O)c1ccc(cc1F)C(=O)N1C[C@H]2CN(C[C@@H]2C1)C(=O)OCc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1/C22H21F4N3O6S/c23-18-7-14(3-6-19(18)36(27,32)33)20(30)28-8-15-10-29(11-16(15)9-28)21(31)34-12-13-1-4-17(5-2-13)35-22(24,25)26/h1-7,15-16H,8-12H2,(H2,27,32,33)/t15-,16-/s2
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University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal His-tagged ATX expressed in HEK293E cells using lysophosphatidylcholine as substrate preincubated with enz...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM258581
PNG
(US9493486, 12.43)
Show SMILES FC(F)(F)Oc1ccc(COC(=O)N2CCC3(CN(C3)C(=O)C3CCc4[nH]nnc4C3)CC2)cc1
Show InChI InChI=1/C23H26F3N5O4/c24-23(25,26)35-17-4-1-15(2-5-17)12-34-21(33)30-9-7-22(8-10-30)13-31(14-22)20(32)16-3-6-18-19(11-16)28-29-27-18/h1-2,4-5,16H,3,6-14H2,(H,27,28,29)
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Hoffmann-La Roches Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM258580
PNG
(US9493486, 12.42)
Show SMILES Fc1cc(OC(F)(F)F)ccc1COC(=O)N1CCC2(CN(C2)C(=O)C2CCc3[nH]nnc3C2)CC1
Show InChI InChI=1/C23H25F4N5O4/c24-17-10-16(36-23(25,26)27)3-1-15(17)11-35-21(34)31-7-5-22(6-8-31)12-32(13-22)20(33)14-2-4-18-19(9-14)29-30-28-18/h1,3,10,14H,2,4-9,11-13H2,(H,28,29,30)
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Hoffmann-La Roches Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM258575
PNG
(US9493486, 12.37)
Show SMILES Cc1cc(OC(F)(F)F)ccc1COC(=O)N1CCC2(CN(C2)C(=O)C2CCc3[nH]nnc3C2)CC1
Show InChI InChI=1/C24H28F3N5O4/c1-15-10-18(36-24(25,26)27)4-2-17(15)12-35-22(34)31-8-6-23(7-9-31)13-32(14-23)21(33)16-3-5-19-20(11-16)29-30-28-19/h2,4,10,16H,3,5-9,11-14H2,1H3,(H,28,29,30)
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Hoffmann-La Roches Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM258574
PNG
(US9493486, 12.36)
Show SMILES Fc1cc(ccc1COC(=O)N1CCC2(CN(C2)C(=O)C2CCc3[nH]nnc3C2)CC1)C(F)(F)F
Show InChI InChI=1/C23H25F4N5O3/c24-17-10-16(23(25,26)27)3-1-15(17)11-35-21(34)31-7-5-22(6-8-31)12-32(13-22)20(33)14-2-4-18-19(9-14)29-30-28-18/h1,3,10,14H,2,4-9,11-13H2,(H,28,29,30)
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Hoffmann-La Roches Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM258501
PNG
(US9493486, 1.23)
Show SMILES NS(=O)(=O)c1ccc(cc1)C(=O)N1CC2(C1)CCN(CC2)C(=O)OCc1ccc(OC(F)(F)F)cc1F
Show InChI InChI=1S/C23H23F4N3O6S/c24-19-11-17(36-23(25,26)27)4-1-16(19)12-35-21(32)29-9-7-22(8-10-29)13-30(14-22)20(31)15-2-5-18(6-3-15)37(28,33)34/h1-6,11H,7-10,12-14H2,(H2,28,33,34)
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Hoffmann-La Roches Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


Citation and Details
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
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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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Autotaxin


(Homo sapiens (Human))
BDBM258590
PNG
(US9493486, 15B)
Show SMILES Fc1cc(OC(F)(F)F)ccc1COC(=O)N1CCC2(CN(C2)C(=O)[C@@H]2CCc3[nH]nnc3C2)CC1
Show InChI InChI=1/C23H25F4N5O4/c24-17-10-16(36-23(25,26)27)3-1-15(17)11-35-21(34)31-7-5-22(6-8-31)12-32(13-22)20(33)14-2-4-18-19(9-14)29-30-28-18/h1,3,10,14H,2,4-9,11-13H2,(H,28,29,30)/t14-/s2
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Hoffmann-La Roches Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM258585
PNG
(US9493486, 13.01)
Show SMILES Fc1cc(OC(F)(F)F)ccc1COC(=O)N1CCC2(CN(C2)C(=O)N2CCc3[nH]nnc3C2)CC1
Show InChI InChI=1S/C22H24F4N6O4/c23-16-9-15(36-22(24,25)26)2-1-14(16)11-35-20(34)30-7-4-21(5-8-30)12-32(13-21)19(33)31-6-3-17-18(10-31)28-29-27-17/h1-2,9H,3-8,10-13H2,(H,27,28,29)
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Hoffmann-La Roches Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50300209
PNG
(2-(4-{[(2,5-Dichlorophenyl)amino]carbonothioyl}-1-...)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cnc(nc12)N1CCN(CC1)C(=S)Nc1cc(Cl)ccc1Cl
Show InChI InChI=1S/C21H20Cl2N6O3S/c1-2-27-11-14(19(31)32)17(30)13-10-24-20(26-18(13)27)28-5-7-29(8-6-28)21(33)25-16-9-12(22)3-4-15(16)23/h3-4,9-11H,2,5-8H2,1H3,(H,25,33)(H,31,32)
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n/an/a 1.30n/an/an/an/an/an/a



The University of Memphis

Curated by ChEMBL


Assay Description
Inhibition of human autotaxin isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay


J Med Chem 53: 1056-66 (2010)

More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50300208
PNG
(2-(4-{[(4-Trifluoromethylphenyl)amino]carbonothioy...)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cnc(nc12)N1CCN(CC1)C(=S)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C22H21F3N6O3S/c1-2-29-12-16(19(33)34)17(32)15-11-26-20(28-18(15)29)30-7-9-31(10-8-30)21(35)27-14-5-3-13(4-6-14)22(23,24)25/h3-6,11-12H,2,7-10H2,1H3,(H,27,35)(H,33,34)
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n/an/a 1.5n/an/an/an/an/an/a



The University of Memphis

Curated by ChEMBL


Assay Description
Inhibition of human autotaxin isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay


J Med Chem 53: 1056-66 (2010)

More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50300214
PNG
(2-(4-((3,5-dichlorophenyl)carbamothioyl)piperazin-...)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cnc(nc12)N1CCN(CC1)C(=S)Nc1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C21H20Cl2N6O3S/c1-2-27-11-16(19(31)32)17(30)15-10-24-20(26-18(15)27)28-3-5-29(6-4-28)21(33)25-14-8-12(22)7-13(23)9-14/h7-11H,2-6H2,1H3,(H,25,33)(H,31,32)
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n/an/a 1.60n/an/an/an/an/an/a



The University of Memphis

Curated by ChEMBL


Assay Description
Inhibition of human autotaxin isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay


J Med Chem 53: 1056-66 (2010)

More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50300220
PNG
(2-(4-{[(3-Iodophenyl)amino]carbonothioyl}-1-pipera...)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cnc(nc12)N1CCN(CC1)C(=S)Nc1cccc(I)c1
Show InChI InChI=1S/C21H21IN6O3S/c1-2-26-12-16(19(30)31)17(29)15-11-23-20(25-18(15)26)27-6-8-28(9-7-27)21(32)24-14-5-3-4-13(22)10-14/h3-5,10-12H,2,6-9H2,1H3,(H,24,32)(H,30,31)
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The University of Memphis

Curated by ChEMBL


Assay Description
Inhibition of human autotaxin isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay


J Med Chem 53: 1056-66 (2010)

More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50187689
PNG
(CHEMBL3827513 | Example 9)
Show SMILES O=C(N1CCc2nc(NC3Cc4ccccc4C3)ncc2C1)c1cc(ccn1)-c1cnn[nH]1
Show InChI InChI=1S/C24H22N8O/c33-23(21-11-17(5-7-25-21)22-13-27-31-30-22)32-8-6-20-18(14-32)12-26-24(29-20)28-19-9-15-3-1-2-4-16(15)10-19/h1-5,7,11-13,19H,6,8-10,14H2,(H,26,28,29)(H,27,30,31)
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n/an/a<1.70n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal His-tagged ATX expressed in HEK293E cells using lysophosphatidylcholine as substrate preincubated with enz...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50187689
PNG
(CHEMBL3827513 | Example 9)
Show SMILES O=C(N1CCc2nc(NC3Cc4ccccc4C3)ncc2C1)c1cc(ccn1)-c1cnn[nH]1
Show InChI InChI=1S/C24H22N8O/c33-23(21-11-17(5-7-25-21)22-13-27-31-30-22)32-8-6-20-18(14-32)12-26-24(29-20)28-19-9-15-3-1-2-4-16(15)10-19/h1-5,7,11-13,19H,6,8-10,14H2,(H,26,28,29)(H,27,30,31)
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n/an/a<1.70n/an/an/an/an/an/a



Eli Lilly and Company

US Patent


Assay Description
The purpose of this assay is to detect autotaxin inhibition using a choline release assay.Test compound (10 mM stocks in 100% DMSO) is serially dilut...


US Patent US9550774 (2017)

More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM204931
PNG
(Example 1 | [2-(indan-2-ylamino)-7,8-dihydro-5H-py...)
Show SMILES O=C(N1CCc2nc(NC3Cc4ccccc4C3)ncc2C1)c1cnn(Cc2c[nH]nn2)c1
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Eli Lilly and Company

US Patent


Assay Description
The purpose of this assay is to detect autotaxin inhibition using a choline release assay.Test compound (10 mM stocks in 100% DMSO) is serially dilut...


US Patent US9550774 (2017)

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
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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...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM258579
PNG
(US9493486, 12.41)
Show SMILES Fc1cc(OC(F)(F)F)ccc1COC(=O)N1CC2(C1)CCN(CC2)C(=O)C1CCc2[nH]nnc2C1
Show InChI InChI=1/C23H25F4N5O4/c24-17-10-16(36-23(25,26)27)3-1-15(17)11-35-21(34)32-12-22(13-32)5-7-31(8-6-22)20(33)14-2-4-18-19(9-14)29-30-28-18/h1,3,10,14H,2,4-9,11-13H2,(H,28,29,30)
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Hoffmann-La Roches Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50200572
PNG
(CHEMBL3889955)
Show SMILES C[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(cc1)C(F)(F)F)c1ccc(Cl)cc1
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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...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM241106
PNG
(US9409895, 17)
Show SMILES Clc1cc(Cl)cc(COC(=O)N2CCC(CC2)NC(=O)CCCc2c[nH]nn2)c1
Show InChI InChI=1S/C19H23Cl2N5O3/c20-14-8-13(9-15(21)10-14)12-29-19(28)26-6-4-16(5-7-26)23-18(27)3-1-2-17-11-22-25-24-17/h8-11,16H,1-7,12H2,(H,23,27)(H,22,24,25)
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Novartis AG

US Patent


Assay Description
ATX activity was determined by measurement of released choline in reactions containing ATX (10 nM), choline oxidase (0.1 U/ml), HRP (100 U/ml), ample...


Citation and Details
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
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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...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM241106
PNG
(US9409895, 17)
Show SMILES Clc1cc(Cl)cc(COC(=O)N2CCC(CC2)NC(=O)CCCc2c[nH]nn2)c1
Show InChI InChI=1S/C19H23Cl2N5O3/c20-14-8-13(9-15(21)10-14)12-29-19(28)26-6-4-16(5-7-26)23-18(27)3-1-2-17-11-22-25-24-17/h8-11,16H,1-7,12H2,(H,23,27)(H,22,24,25)
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University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX expressed in HEK cells using oleoyl-lysophosphatidylcholine as substrate preincubated for 20 mins followed by sub...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM258578
PNG
(US9493486, 12.40)
Show SMILES Fc1cc(COC(=O)N2CCC3(CN(C3)C(=O)C3CCc4nn[nH]c4C3)CC2)ccc1OCC(F)(F)F
Show InChI InChI=1/C24H27F4N5O4/c25-17-9-15(1-4-20(17)37-14-24(26,27)28)11-36-22(35)32-7-5-23(6-8-32)12-33(13-23)21(34)16-2-3-18-19(10-16)30-31-29-18/h1,4,9,16H,2-3,5-8,10-14H2,(H,29,30,31)
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Hoffmann-La Roches Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM258576
PNG
(US9493486, 12.38)
Show SMILES Fc1cc(OCC(F)(F)F)ccc1COC(=O)N1CCC2(CN(C2)C(=O)C2CCc3nn[nH]c3C2)CC1
Show InChI InChI=1/C24H27F4N5O4/c25-18-10-17(37-14-24(26,27)28)3-1-16(18)11-36-22(35)32-7-5-23(6-8-32)12-33(13-23)21(34)15-2-4-19-20(9-15)30-31-29-19/h1,3,10,15H,2,4-9,11-14H2,(H,29,30,31)
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Hoffmann-La Roches Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50300210
PNG
(2-(4-{[(3-Chlorophenyl)amino]carbonothioyl}-1-pipe...)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cnc(nc12)N1CCN(CC1)C(=S)Nc1cccc(Cl)c1
Show InChI InChI=1S/C21H21ClN6O3S/c1-2-26-12-16(19(30)31)17(29)15-11-23-20(25-18(15)26)27-6-8-28(9-7-27)21(32)24-14-5-3-4-13(22)10-14/h3-5,10-12H,2,6-9H2,1H3,(H,24,32)(H,30,31)
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The University of Memphis

Curated by ChEMBL


Assay Description
Inhibition of human autotaxin isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay


J Med Chem 53: 1056-66 (2010)

More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50187690
PNG
(CHEMBL3827088)
Show SMILES Fc1ccc(Cc2ncnc3CCN(Cc23)C(=O)CCc2nc3ccccc3s2)cc1
Show InChI InChI=1S/C24H21FN4OS/c25-17-7-5-16(6-8-17)13-21-18-14-29(12-11-19(18)26-15-27-21)24(30)10-9-23-28-20-3-1-2-4-22(20)31-23/h1-8,15H,9-14H2
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University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using FS3 as substrate incubated for 30 mins by fluorescence assay


Citation and Details
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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University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using FS3 as substrate incubated for 30 mins by fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Autotaxin


(Homo sapiens (Human))
BDBM50200582
PNG
(CHEMBL3944813)
Show SMILES COc1ccc(Cn2c(CCC(=O)N[C@@H](C)c3ccc(Cl)cc3)nc3cccnc23)cc1
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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...


Citation and Details
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
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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...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM241108
PNG
(US9409895, 19)
Show SMILES Clc1cc(Cl)cc(COC(=O)N2CCC(CC2)NC(=O)CCc2c[nH]nn2)c1
Show InChI InChI=1S/C18H21Cl2N5O3/c19-13-7-12(8-14(20)9-13)11-28-18(27)25-5-3-15(4-6-25)22-17(26)2-1-16-10-21-24-23-16/h7-10,15H,1-6,11H2,(H,22,26)(H,21,23,24)
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Novartis AG

US Patent


Assay Description
ATX activity was determined by measurement of released choline in reactions containing ATX (10 nM), choline oxidase (0.1 U/ml), HRP (100 U/ml), ample...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM258584
PNG
(US9493486, 13)
Show SMILES FC(F)(F)Oc1ccc(COC(=O)N2CCC3(CN(C3)C(=O)N3CCc4[nH]nnc4C3)CC2)cc1
Show InChI InChI=1S/C22H25F3N6O4/c23-22(24,25)35-16-3-1-15(2-4-16)12-34-20(33)29-9-6-21(7-10-29)13-31(14-21)19(32)30-8-5-17-18(11-30)27-28-26-17/h1-4H,5-14H2,(H,26,27,28)
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Hoffmann-La Roches Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM241153
PNG
(US9409895, 63)
Show SMILES FC(F)(F)c1cc(Br)cc(COC(=O)N2CCC(CC2)NC(=O)CCCc2c[nH]nn2)c1
Show InChI InChI=1S/C20H23BrF3N5O3/c21-15-9-13(8-14(10-15)20(22,23)24)12-32-19(31)29-6-4-16(5-7-29)26-18(30)3-1-2-17-11-25-28-27-17/h8-11,16H,1-7,12H2,(H,26,30)(H,25,27,28)
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Novartis AG

US Patent


Assay Description
ATX activity was determined by measurement of released choline in reactions containing ATX (10 nM), choline oxidase (0.1 U/ml), HRP (100 U/ml), ample...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM232961
PNG
(US9353113, 10(5))
Show SMILES C[C@@]1(CC[C@H](CC(=O)N2CCc3c(C2)n(Cc2cnc(s2)C(F)(F)F)c2ncccc32)CC1)C(O)=O
Show InChI InChI=1/C25H27F3N4O3S/c1-24(23(34)35)7-4-15(5-8-24)11-20(33)31-10-6-17-18-3-2-9-29-21(18)32(19(17)14-31)13-16-12-30-22(36-16)25(26,27)28/h2-3,9,12,15H,4-8,10-11,13-14H2,1H3,(H,34,35)/t15-,24-
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ONO PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
10 μL of a test compound solution (10% dimethyl sulfoxide) at each concentration and 40 μL of a 5 μg/mL human ENPP2 solution (buffer A...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM241156
PNG
(US9409895, 66)
Show SMILES FC(F)(F)c1cc(COC(=O)N2CCC(CC2)NC(=O)CCCc2c[nH]nn2)cc(c1)C#N
Show InChI InChI=1S/C21H23F3N6O3/c22-21(23,24)16-9-14(11-25)8-15(10-16)13-33-20(32)30-6-4-17(5-7-30)27-19(31)3-1-2-18-12-26-29-28-18/h8-10,12,17H,1-7,13H2,(H,27,31)(H,26,28,29)
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Novartis AG

US Patent


Assay Description
ATX activity was determined by measurement of released choline in reactions containing ATX (10 nM), choline oxidase (0.1 U/ml), HRP (100 U/ml), ample...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM241157
PNG
(US9409895, 67)
Show SMILES Clc1cc(Cl)cc(COC(=O)N2CCC(CC2)NC(=O)CCCCCc2c[nH]nn2)c1
Show InChI InChI=1S/C21H27Cl2N5O3/c22-16-10-15(11-17(23)12-16)14-31-21(30)28-8-6-18(7-9-28)25-20(29)5-3-1-2-4-19-13-24-27-26-19/h10-13,18H,1-9,14H2,(H,25,29)(H,24,26,27)
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Novartis AG

US Patent


Assay Description
ATX activity was determined by measurement of released choline in reactions containing ATX (10 nM), choline oxidase (0.1 U/ml), HRP (100 U/ml), ample...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM241109
PNG
(US9409895, 20)
Show SMILES Clc1cc(Cl)cc(COC(=O)N2CCC(CC2)NC(=O)CCCCc2c[nH]nn2)c1
Show InChI InChI=1S/C20H25Cl2N5O3/c21-15-9-14(10-16(22)11-15)13-30-20(29)27-7-5-17(6-8-27)24-19(28)4-2-1-3-18-12-23-26-25-18/h9-12,17H,1-8,13H2,(H,24,28)(H,23,25,26)
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Novartis AG

US Patent


Assay Description
ATX activity was determined by measurement of released choline in reactions containing ATX (10 nM), choline oxidase (0.1 U/ml), HRP (100 U/ml), ample...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50300216
PNG
(2-(4-{[(3,5-Bis(trifluoromethyl)phenyl)amino]carbo...)
Show SMILES CCn1cc(C(O)=O)c(=O)c2cnc(nc12)N1CCN(CC1)C(=S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H20F6N6O3S/c1-2-33-11-16(19(37)38)17(36)15-10-30-20(32-18(15)33)34-3-5-35(6-4-34)21(39)31-14-8-12(22(24,25)26)7-13(9-14)23(27,28)29/h7-11H,2-6H2,1H3,(H,31,39)(H,37,38)
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The University of Memphis

Curated by ChEMBL


Assay Description
Inhibition of human autotaxin isolated from MDA-MB-231 cells assessed as blockade of FS3 substrate hydrolysis by FRET assay


J Med Chem 53: 1056-66 (2010)

More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM232952
PNG
(US9353113, 3(50))
Show SMILES CC(C)(CCCC(=O)N1CCc2c(C1)n(Cc1cnc(s1)C(F)(F)F)c1ncccc21)C(O)=O
Show InChI InChI=1S/C23H25F3N4O3S/c1-22(2,21(32)33)8-3-6-18(31)29-10-7-15-16-5-4-9-27-19(16)30(17(15)13-29)12-14-11-28-20(34-14)23(24,25)26/h4-5,9,11H,3,6-8,10,12-13H2,1-2H3,(H,32,33)
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ONO PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
10 μL of a test compound solution (10% dimethyl sulfoxide) at each concentration and 40 μL of a 5 μg/mL human ENPP2 solution (buffer A...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM258573
PNG
(US9493486, 12.35)
Show SMILES FC(F)(F)c1ccc(COC(=O)N2CCC3(CN(C3)C(=O)C3CCC4NN=NC4C3)CC2)cc1
Show InChI InChI=1/C23H28F3N5O3/c24-23(25,26)17-4-1-15(2-5-17)12-34-21(33)30-9-7-22(8-10-30)13-31(14-22)20(32)16-3-6-18-19(11-16)28-29-27-18/h1-2,4-5,16,18-19H,3,6-14H2,(H,27,28)
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Hoffmann-La Roches Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM232957
PNG
(US9353113, 7(41))
Show SMILES C[C@H]1CN(CC(=O)N2CCc3c(C2)n(Cc2ccc(s2)C(F)(F)F)c2ncccc32)C[C@@H](C)N1CC(O)=O
Show InChI InChI=1S/C26H30F3N5O3S/c1-16-10-31(11-17(2)33(16)15-24(36)37)14-23(35)32-9-7-19-20-4-3-8-30-25(20)34(21(19)13-32)12-18-5-6-22(38-18)26(27,28)29/h3-6,8,16-17H,7,9-15H2,1-2H3,(H,36,37)/t16-,17+
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ONO PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
10 μL of a test compound solution (10% dimethyl sulfoxide) at each concentration and 40 μL of a 5 μg/mL human ENPP2 solution (buffer A...


Citation and Details
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
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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...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM155300
PNG
(US9006246, 31(24))
Show SMILES OC(=O)[C@H]1CC[C@H](CC(=O)N2CCc3c(C2)n(Cc2ccc(Cl)cc2F)c2ncccc32)CC1
Show InChI InChI=1/C26H27ClFN3O3/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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n/an/a 5n/an/an/an/an/an/a



Ono Pharmaceutical Co., Ltd.

US Patent


Assay Description
10 μL of a test compound solution (10% dimethyl sulfoxide) at each concentration and 40 μL of a 5 μg/mL human ENPP2 solution (buffer A...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM258577
PNG
(US9493486, 12.39)
Show SMILES FC(F)(F)COc1ccc(COC(=O)N2CCC3(CN(C3)C(=O)C3CCc4nn[nH]c4C3)CC2)cc1
Show InChI InChI=1/C24H28F3N5O4/c25-24(26,27)15-36-18-4-1-16(2-5-18)12-35-22(34)31-9-7-23(8-10-31)13-32(14-23)21(33)17-3-6-19-20(11-17)29-30-28-19/h1-2,4-5,17H,3,6-15H2,(H,28,29,30)
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n/an/a 5n/an/an/an/an/an/a



Hoffmann-La Roches Inc.

US Patent


Assay Description
ATX inhibition was measured by a fluorescence quenching assay using a specifically labeled substrate analogue (MR121 substrate). To obtain this MR121...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM241152
PNG
(US9409895, 62)
Show SMILES Cc1cc(COC(=O)N2CCC(CC2)NC(=O)CCCc2c[nH]nn2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C21H26F3N5O3/c1-14-9-15(11-16(10-14)21(22,23)24)13-32-20(31)29-7-5-17(6-8-29)26-19(30)4-2-3-18-12-25-28-27-18/h9-12,17H,2-8,13H2,1H3,(H,26,30)(H,25,27,28)
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n/an/a 5n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
ATX activity was determined by measurement of released choline in reactions containing ATX (10 nM), choline oxidase (0.1 U/ml), HRP (100 U/ml), ample...


Citation and Details
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
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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...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM232955
PNG
(US9353113, 6(65))
Show SMILES OC(=O)C12CCC(CC(=O)N3CCc4c(C3)n(Cc3cnc(s3)C(F)(F)F)c3ncccc43)(CC1)C2
Show InChI InChI=1S/C25H25F3N4O3S/c26-25(27,28)21-30-11-15(36-21)12-32-18-13-31(9-3-16(18)17-2-1-8-29-20(17)32)19(33)10-23-4-6-24(14-23,7-5-23)22(34)35/h1-2,8,11H,3-7,9-10,12-14H2,(H,34,35)
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n/an/a 5.10n/an/an/an/an/an/a



ONO PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
10 μL of a test compound solution (10% dimethyl sulfoxide) at each concentration and 40 μL of a 5 μg/mL human ENPP2 solution (buffer A...


Citation and Details
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50347722
PNG
(CHEMBL1802517)
Show SMILES CN1C(=O)N(Cc2ccc(F)cc2)C(=O)\C1=C/c1ccc(OCc2ccc(cc2)B(O)O)cc1
Show InChI InChI=1S/C25H22BFN2O5/c1-28-23(24(30)29(25(28)31)15-18-4-10-21(27)11-5-18)14-17-6-12-22(13-7-17)34-16-19-2-8-20(9-3-19)26(32)33/h2-14,32-33H,15-16H2,1H3/b23-14+
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n/an/a 5.30n/an/an/an/an/an/a



The Netherlands Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of 6x-histidine-tagged human recombinant ATX expressed in HEK293 cells assessed as choline release using lysophosphatidylcholine as substr...


J Med Chem 54: 4619-26 (2011)

More data for this
Ligand-Target Pair
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