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Compile Data Set for Download or QSAR

Found 96 hits with Last Name = 'perrakis' and Initial = 'a'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM82070
PNG
(CAS_29790-52-1 | NICOTINE-L (BASE) | Nicotine-D sa...)
Show SMILES CN1CCC[C@H]1c1cccnc1 |r|
Show InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
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63.1n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]alpha-bungarotoxin from Lymnaea stagnalis His-tagged AchBP


J Med Chem 52: 2372-83 (2009)


Article DOI: 10.1021/jm801400g
BindingDB Entry DOI: 10.7270/Q2NK3DXK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM50267844
PNG
(3-(10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-ylox...)
Show SMILES C[N+]1(C)C2CCC1CC(C2)OC1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C24H30NO/c1-25(2)19-13-14-20(25)16-21(15-19)26-24-22-9-5-3-7-17(22)11-12-18-8-4-6-10-23(18)24/h3-10,19-21,24H,11-16H2,1-2H3/q+1
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63.1n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]alpha-bungarotoxin from Lymnaea stagnalis His-tagged AchBP


J Med Chem 52: 2372-83 (2009)


Article DOI: 10.1021/jm801400g
BindingDB Entry DOI: 10.7270/Q2NK3DXK
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM50267883
PNG
(8-Benzyl-3-(10,11-dihydro-5H-dibenzo[a,d]cyclohept...)
Show SMILES C(N1C2CCC1CC(C2)OC1c2ccccc2CCc2ccccc12)c1ccccc1
Show InChI InChI=1S/C29H31NO/c1-2-8-21(9-3-1)20-30-24-16-17-25(30)19-26(18-24)31-29-27-12-6-4-10-22(27)14-15-23-11-5-7-13-28(23)29/h1-13,24-26,29H,14-20H2
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100n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]alpha-bungarotoxin from Lymnaea stagnalis His-tagged AchBP


J Med Chem 52: 2372-83 (2009)


Article DOI: 10.1021/jm801400g
BindingDB Entry DOI: 10.7270/Q2NK3DXK
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM50413516
PNG
(CHEMBL522249)
Show SMILES CN1C2CCC1CC(C2)OC(=O)COC1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C25H29NO3/c1-26-19-12-13-20(26)15-21(14-19)29-24(27)16-28-25-22-8-4-2-6-17(22)10-11-18-7-3-5-9-23(18)25/h2-9,19-21,25H,10-16H2,1H3
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100n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]alpha-bungarotoxin from Lymnaea stagnalis His-tagged AchBP


J Med Chem 52: 2372-83 (2009)


Article DOI: 10.1021/jm801400g
BindingDB Entry DOI: 10.7270/Q2NK3DXK
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM50413514
PNG
(CHEMBL522981)
Show SMILES CN1C2CCC1CC(C2)OC1c2ccccc2CCc2ccc(C)cc12
Show InChI InChI=1S/C24H29NO/c1-16-7-8-18-10-9-17-5-3-4-6-22(17)24(23(18)13-16)26-21-14-19-11-12-20(15-21)25(19)2/h3-8,13,19-21,24H,9-12,14-15H2,1-2H3
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126n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]alpha-bungarotoxin from Lymnaea stagnalis His-tagged AchBP


J Med Chem 52: 2372-83 (2009)


Article DOI: 10.1021/jm801400g
BindingDB Entry DOI: 10.7270/Q2NK3DXK
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM50413513
PNG
(CHEMBL452172)
Show SMILES CCN1C2CCC1CC(C2)OC1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C24H29NO/c1-2-25-19-13-14-20(25)16-21(15-19)26-24-22-9-5-3-7-17(22)11-12-18-8-4-6-10-23(18)24/h3-10,19-21,24H,2,11-16H2,1H3
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126n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]alpha-bungarotoxin from Lymnaea stagnalis His-tagged AchBP


J Med Chem 52: 2372-83 (2009)


Article DOI: 10.1021/jm801400g
BindingDB Entry DOI: 10.7270/Q2NK3DXK
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM50413509
PNG
(CHEMBL523130)
Show SMILES C1CC2CC(CC1N2)OC1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C22H25NO/c1-3-7-20-15(5-1)9-10-16-6-2-4-8-21(16)22(20)24-19-13-17-11-12-18(14-19)23-17/h1-8,17-19,22-23H,9-14H2
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316n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]alpha-bungarotoxin from Lymnaea stagnalis His-tagged AchBP


J Med Chem 52: 2372-83 (2009)


Article DOI: 10.1021/jm801400g
BindingDB Entry DOI: 10.7270/Q2NK3DXK
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM50413519
PNG
(CHEMBL491860)
Show SMILES CN1C2CCC1CC(C2)OC1c2ccccc2CCc2c(C)cccc12
Show InChI InChI=1S/C24H29NO/c1-16-6-5-9-23-21(16)13-10-17-7-3-4-8-22(17)24(23)26-20-14-18-11-12-19(15-20)25(18)2/h3-9,18-20,24H,10-15H2,1-2H3
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316n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]alpha-bungarotoxin from Lymnaea stagnalis His-tagged AchBP


J Med Chem 52: 2372-83 (2009)


Article DOI: 10.1021/jm801400g
BindingDB Entry DOI: 10.7270/Q2NK3DXK
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM50413520
PNG
(CHEMBL503237)
Show SMILES CN1C2CCC1CC(C2)OC1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C23H27NO/c1-24-18-12-13-19(24)15-20(14-18)25-23-21-8-4-2-6-16(21)10-11-17-7-3-5-9-22(17)23/h2-9,18-20,23H,10-15H2,1H3
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398n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]alpha-bungarotoxin from Lymnaea stagnalis His-tagged AchBP


J Med Chem 52: 2372-83 (2009)


Article DOI: 10.1021/jm801400g
BindingDB Entry DOI: 10.7270/Q2NK3DXK
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM50413512
PNG
(CHEMBL490643)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#7]-1-[#6]-2-[#6]-[#6]-[#6]-1-[#6]-[#6](-[#6]-2)-[#8]-[#6]-1-c2ccccc2-[#6]-[#6]-c2ccccc-12
Show InChI InChI=1S/C25H32N4O/c26-25(27)28-13-14-29-19-11-12-20(29)16-21(15-19)30-24-22-7-3-1-5-17(22)9-10-18-6-2-4-8-23(18)24/h1-8,19-21,24H,9-16H2,(H4,26,27,28)
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501n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]alpha-bungarotoxin from Lymnaea stagnalis His-tagged AchBP


J Med Chem 52: 2372-83 (2009)


Article DOI: 10.1021/jm801400g
BindingDB Entry DOI: 10.7270/Q2NK3DXK
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM50413515
PNG
(CHEMBL489034)
Show SMILES CCCN1CCC(CC1)OC1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C23H29NO/c1-2-15-24-16-13-20(14-17-24)25-23-21-9-5-3-7-18(21)11-12-19-8-4-6-10-22(19)23/h3-10,20,23H,2,11-17H2,1H3
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631n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]alpha-bungarotoxin from Lymnaea stagnalis His-tagged AchBP


J Med Chem 52: 2372-83 (2009)


Article DOI: 10.1021/jm801400g
BindingDB Entry DOI: 10.7270/Q2NK3DXK
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM50413517
PNG
(CHEMBL490849)
Show SMILES N#CCCN1C2CCC1CC(C2)OC1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C25H28N2O/c26-14-5-15-27-20-12-13-21(27)17-22(16-20)28-25-23-8-3-1-6-18(23)10-11-19-7-2-4-9-24(19)25/h1-4,6-9,20-22,25H,5,10-13,15-17H2
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1.00E+3n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]alpha-bungarotoxin from Lymnaea stagnalis His-tagged AchBP


J Med Chem 52: 2372-83 (2009)


Article DOI: 10.1021/jm801400g
BindingDB Entry DOI: 10.7270/Q2NK3DXK
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM82070
PNG
(CAS_29790-52-1 | NICOTINE-L (BASE) | Nicotine-D sa...)
Show SMILES CN1CCC[C@H]1c1cccnc1 |r|
Show InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
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1.00E+3n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR expressed in human SH-SY5Y cells


J Med Chem 52: 2372-83 (2009)


Article DOI: 10.1021/jm801400g
BindingDB Entry DOI: 10.7270/Q2NK3DXK
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM50413518
PNG
(CHEMBL490442)
Show SMILES ONC(=N)CCN1C2CCC1CC(C2)OC1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C25H31N3O2/c26-24(27-29)13-14-28-19-11-12-20(28)16-21(15-19)30-25-22-7-3-1-5-17(22)9-10-18-6-2-4-8-23(18)25/h1-8,19-21,25,29H,9-16H2,(H2,26,27)
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1.26E+3n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]alpha-bungarotoxin from Lymnaea stagnalis His-tagged AchBP


J Med Chem 52: 2372-83 (2009)


Article DOI: 10.1021/jm801400g
BindingDB Entry DOI: 10.7270/Q2NK3DXK
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM50413510
PNG
(HEPZIDINE)
Show SMILES CN1CCC(CC1)OC1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C21H25NO/c1-22-14-12-18(13-15-22)23-21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-9,18,21H,10-15H2,1H3
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1.58E+3n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]alpha-bungarotoxin from Lymnaea stagnalis His-tagged AchBP


J Med Chem 52: 2372-83 (2009)


Article DOI: 10.1021/jm801400g
BindingDB Entry DOI: 10.7270/Q2NK3DXK
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50267844
PNG
(3-(10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-ylox...)
Show SMILES C[N+]1(C)C2CCC1CC(C2)OC1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C24H30NO/c1-25(2)19-13-14-20(25)16-21(15-19)26-24-22-9-5-3-7-17(22)11-12-18-8-4-6-10-23(18)24/h3-10,19-21,24H,11-16H2,1-2H3/q+1
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2.00E+3n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR expressed in human SH-SY5Y cells


J Med Chem 52: 2372-83 (2009)


Article DOI: 10.1021/jm801400g
BindingDB Entry DOI: 10.7270/Q2NK3DXK
More data for this
Ligand-Target Pair
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM10759
PNG
(2-acetoxyethyl(trimethyl)ammonium;bromide | 2-acet...)
Show SMILES CC(=O)OCC[N+](C)(C)C
Show InChI InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
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3.16E+3n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]alpha-bungarotoxin from Lymnaea stagnalis His-tagged AchBP


J Med Chem 52: 2372-83 (2009)


Article DOI: 10.1021/jm801400g
BindingDB Entry DOI: 10.7270/Q2NK3DXK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholine Binding protein


(Lymnaea stagnalis)
BDBM50413511
PNG
(CHEMBL489015)
Show SMILES C1CC(CCN1)OC1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C20H23NO/c1-3-7-18-15(5-1)9-10-16-6-2-4-8-19(16)20(18)22-17-11-13-21-14-12-17/h1-8,17,20-21H,9-14H2
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3.16E+3n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]alpha-bungarotoxin from Lymnaea stagnalis His-tagged AchBP


J Med Chem 52: 2372-83 (2009)


Article DOI: 10.1021/jm801400g
BindingDB Entry DOI: 10.7270/Q2NK3DXK
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Homo sapiens (Human))
BDBM50267883
PNG
(8-Benzyl-3-(10,11-dihydro-5H-dibenzo[a,d]cyclohept...)
Show SMILES C(N1C2CCC1CC(C2)OC1c2ccccc2CCc2ccccc12)c1ccccc1
Show InChI InChI=1S/C29H31NO/c1-2-8-21(9-3-1)20-30-24-16-17-25(30)19-26(18-24)31-29-27-12-6-4-10-22(27)14-15-23-11-5-7-13-28(23)29/h1-13,24-26,29H,14-20H2
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1.26E+4n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR expressed in human SH-SY5Y cells


J Med Chem 52: 2372-83 (2009)


Article DOI: 10.1021/jm801400g
BindingDB Entry DOI: 10.7270/Q2NK3DXK
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50233915
PNG
(CHEMBL4102874)
Show SMILES [Na+].Cc1c(Sc2cccc(C([O-])=O)c2F)c2ccc(Cl)c(F)c2n1CC(=O)N1CC2(CC2)c2ccccc12
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n/an/a 2n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL




J Med Chem 60: 722-748 (2017)


BindingDB Entry DOI: 10.7270/Q2MW2KCW
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 2.80n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL




J Med Chem 60: 722-748 (2017)


BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Autotaxin


(Homo sapiens (Human))
BDBM50187692
PNG
(CHEMBL3827757)
Show SMILES Cc1c(Sc2cccc(n2)C(O)=O)c2ccc(Cl)cc2n1-c1cnn(C)c1
Show InChI InChI=1S/C19H15ClN4O2S/c1-11-18(27-17-5-3-4-15(22-17)19(25)26)14-7-6-12(20)8-16(14)24(11)13-9-21-23(2)10-13/h3-10H,1-2H3,(H,25,26)
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n/an/a 4n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL




J Med Chem 60: 722-748 (2017)


BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50233913
PNG
(CHEMBL4073215)
Show SMILES Cc1c(Sc2cccc(c2)C(O)=O)c2ccc(Cl)cc2n1-c1ccccc1
PDB

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n/an/a 5n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL




J Med Chem 60: 722-748 (2017)


BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(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)


Article DOI: 10.1021/jm200310q
BindingDB Entry DOI: 10.7270/Q2GT5NJ5
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50322727
PNG
(4-[(4-{[3-(4-Fluorobenzyl)-2,4-dioxo-1,3-thiazolan...)
Show SMILES OB(O)c1ccc(COc2ccc(\C=C3/SC(=O)N(Cc4ccc(F)cc4)C3=O)cc2)cc1
Show InChI InChI=1S/C24H19BFNO5S/c26-20-9-3-17(4-10-20)14-27-23(28)22(33-24(27)29)13-16-5-11-21(12-6-16)32-15-18-1-7-19(8-2-18)25(30)31/h1-13,30-31H,14-15H2/b22-13-
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n/an/a 5.70n/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)


Article DOI: 10.1021/jm200310q
BindingDB Entry DOI: 10.7270/Q2GT5NJ5
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50347723
PNG
(CHEMBL1802518)
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 6.70n/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)


Article DOI: 10.1021/jm200310q
BindingDB Entry DOI: 10.7270/Q2GT5NJ5
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50347724
PNG
(CHEMBL1802519)
Show SMILES OB(O)c1ccc(COc2ccc(\C=C3/CC(=O)N(Cc4ccc(F)cc4)C3=O)cc2)cc1
Show InChI InChI=1S/C25H21BFNO5/c27-22-9-3-18(4-10-22)15-28-24(29)14-20(25(28)30)13-17-5-11-23(12-6-17)33-16-19-1-7-21(8-2-19)26(31)32/h1-13,31-32H,14-16H2/b20-13+
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n/an/a 7.30n/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)


Article DOI: 10.1021/jm200310q
BindingDB Entry DOI: 10.7270/Q2GT5NJ5
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50347716
PNG
(CHEMBL1802471)
Show SMILES OB(O)c1ccc(CNc2ccc(\C=C3/SC(=O)N(Cc4ccc(F)cc4)C3=O)cc2)cc1
Show InChI InChI=1S/C24H20BFN2O4S/c26-20-9-3-18(4-10-20)15-28-23(29)22(33-24(28)30)13-16-5-11-21(12-6-16)27-14-17-1-7-19(8-2-17)25(31)32/h1-13,27,31-32H,14-15H2/b22-13-
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n/an/a 8.30n/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)


Article DOI: 10.1021/jm200310q
BindingDB Entry DOI: 10.7270/Q2GT5NJ5
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50347715
PNG
(CHEMBL1802470)
Show SMILES OB(O)c1ccc(cc1)C(=O)Nc1ccc(\C=C2/SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1
Show InChI InChI=1S/C24H18BFN2O5S/c26-19-9-1-16(2-10-19)14-28-23(30)21(34-24(28)31)13-15-3-11-20(12-4-15)27-22(29)17-5-7-18(8-6-17)25(32)33/h1-13,32-33H,14H2,(H,27,29)/b21-13-
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n/an/a 10n/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)


Article DOI: 10.1021/jm200310q
BindingDB Entry DOI: 10.7270/Q2GT5NJ5
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50233919
PNG
(CHEMBL4093897)
Show SMILES Cc1c(Sc2cccc(c2)C(O)=O)c2ccc(Cl)cc2n1-c1cnn(C)c1
PDB

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University of Strathclyde

Curated by ChEMBL




J Med Chem 60: 722-748 (2017)


BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50187696
PNG
(CHEMBL3621356)
Show SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)C[C@H](Br)P(O)(O)=O |r|
Show InChI InChI=1/C20H40BrO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(23)27-17-18(22)16-19(21)28(24,25)26/h18-19,22H,2-17H2,1H3,(H2,24,25,26)/t18-,19+/s2
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n/an/a 22n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL




J Med Chem 60: 722-748 (2017)


BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50187692
PNG
(CHEMBL3827757)
Show SMILES Cc1c(Sc2cccc(n2)C(O)=O)c2ccc(Cl)cc2n1-c1cnn(C)c1
Show InChI InChI=1S/C19H15ClN4O2S/c1-11-18(27-17-5-3-4-15(22-17)19(25)26)14-7-6-12(20)8-16(14)24(11)13-9-21-23(2)10-13/h3-10H,1-2H3,(H,25,26)
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University of Strathclyde

Curated by ChEMBL




J Med Chem 60: 722-748 (2017)


BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50347718
PNG
(CHEMBL1802473)
Show SMILES OB(O)c1ccc(COc2ccc(Cc3sc(=O)n(Cc4ccc(F)cc4)c3O)cc2)cc1
Show InChI InChI=1S/C24H21BFNO5S/c26-20-9-3-17(4-10-20)14-27-23(28)22(33-24(27)29)13-16-5-11-21(12-6-16)32-15-18-1-7-19(8-2-18)25(30)31/h1-12,28,30-31H,13-15H2
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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)


Article DOI: 10.1021/jm200310q
BindingDB Entry DOI: 10.7270/Q2GT5NJ5
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50233930
PNG
(CHEMBL4073328)
Show SMILES Cc1[nH]c2cc(Cl)ccc2c1Sc1cccc(n1)C(O)=O
PDB

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n/an/a 25n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL




J Med Chem 60: 722-748 (2017)


BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50233921
PNG
(CHEMBL4086837)
Show SMILES Cc1c(Sc2cccc(n2)C(O)=O)c2ccc(C)cc2n1-c1cnn(C)c1
PDB

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n/an/a 25n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL




J Med Chem 60: 722-748 (2017)


BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50347721
PNG
(CHEMBL1802516)
Show SMILES OB(O)c1ccc(COc2ccc(\C=C3/NC(=O)N(Cc4ccc(F)cc4)C3=O)cc2)cc1
Show InChI InChI=1S/C24H20BFN2O5/c26-20-9-3-17(4-10-20)14-28-23(29)22(27-24(28)30)13-16-5-11-21(12-6-16)33-15-18-1-7-19(8-2-18)25(31)32/h1-13,31-32H,14-15H2,(H,27,30)/b22-13-
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n/an/a 26n/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)


Article DOI: 10.1021/jm200310q
BindingDB Entry DOI: 10.7270/Q2GT5NJ5
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50233924
PNG
(CHEMBL4090230)
Show SMILES Cc1c(Sc2cccc(n2)C(O)=O)c2ccc(Cl)cc2n1C
PDB

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n/an/a 31n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL




J Med Chem 60: 722-748 (2017)


BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50233909
PNG
(CHEMBL4078251)
Show SMILES Cc1c(Cc2cccc(c2)C(O)=O)c2ccc(Cl)cc2n1-c1cnn(C)c1
PDB

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n/an/a 33n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL




J Med Chem 60: 722-748 (2017)


BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50347725
PNG
(CHEMBL1802520 | CHEMBL1802521)
Show SMILES OB(O)c1ccc(COc2ccc3Cc4c(O)n(Cc5ccc(F)cc5)c(=O)n4Cc3c2)cc1
Show InChI InChI=1S/C25H22BFN2O5/c27-21-8-3-16(4-9-21)13-29-24(30)23-12-18-5-10-22(11-19(18)14-28(23)25(29)31)34-15-17-1-6-20(7-2-17)26(32)33/h1-11,30,32-33H,12-15H2
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n/an/a 55n/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)


Article DOI: 10.1021/jm200310q
BindingDB Entry DOI: 10.7270/Q2GT5NJ5
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50347725
PNG
(CHEMBL1802520 | CHEMBL1802521)
Show SMILES OB(O)c1ccc(COc2ccc3Cc4c(O)n(Cc5ccc(F)cc5)c(=O)n4Cc3c2)cc1
Show InChI InChI=1S/C25H22BFN2O5/c27-21-8-3-16(4-9-21)13-29-24(30)23-12-18-5-10-22(11-19(18)14-28(23)25(29)31)34-15-17-1-6-20(7-2-17)26(32)33/h1-11,30,32-33H,12-15H2
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n/an/a 59n/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)


Article DOI: 10.1021/jm200310q
BindingDB Entry DOI: 10.7270/Q2GT5NJ5
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50347714
PNG
(CHEMBL1802469)
Show SMILES OB(O)c1ccc(CNC(=O)c2ccc(\C=C3/SC(=O)N(Cc4ccc(F)cc4)C3=O)cc2)cc1
Show InChI InChI=1S/C25H20BFN2O5S/c27-21-11-5-18(6-12-21)15-29-24(31)22(35-25(29)32)13-16-1-7-19(8-2-16)23(30)28-14-17-3-9-20(10-4-17)26(33)34/h1-13,33-34H,14-15H2,(H,28,30)/b22-13-
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n/an/a 71n/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)


Article DOI: 10.1021/jm200310q
BindingDB Entry DOI: 10.7270/Q2GT5NJ5
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50233941
PNG
(CHEMBL4065406)
Show SMILES COc1ccc2c(Sc3cccc(n3)C(O)=O)c(C)n(-c3cnn(C)c3)c2c1
PDB

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n/an/a 75n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL




J Med Chem 60: 722-748 (2017)


BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50233913
PNG
(CHEMBL4073215)
Show SMILES Cc1c(Sc2cccc(c2)C(O)=O)c2ccc(Cl)cc2n1-c1ccccc1
PDB

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n/an/a 81n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL




J Med Chem 60: 722-748 (2017)


BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Autotaxin


(Homo sapiens (Human))
BDBM50233921
PNG
(CHEMBL4086837)
Show SMILES Cc1c(Sc2cccc(n2)C(O)=O)c2ccc(C)cc2n1-c1cnn(C)c1
PDB

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University of Strathclyde

Curated by ChEMBL




J Med Chem 60: 722-748 (2017)


BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50233934
PNG
(CHEMBL4102520)
Show SMILES Cc1c(Cc2cccc(n2)C(O)=O)c2ccc(Cl)cc2n1-c1cnn(C)c1
PDB

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n/an/a 89n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL




J Med Chem 60: 722-748 (2017)


BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50233918
PNG
(CHEMBL4063573)
Show SMILES Cc1c(Sc2cccc(c2)C(O)=O)c2ccc(Cl)cc2n1C
PDB

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University of Strathclyde

Curated by ChEMBL




J Med Chem 60: 722-748 (2017)


BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50233941
PNG
(CHEMBL4065406)
Show SMILES COc1ccc2c(Sc3cccc(n3)C(O)=O)c(C)n(-c3cnn(C)c3)c2c1
PDB

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University of Strathclyde

Curated by ChEMBL




J Med Chem 60: 722-748 (2017)


BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50347713
PNG
(CHEMBL1802468)
Show SMILES OB(O)c1ccc(NC(=O)c2ccc(\C=C3/SC(=O)N(Cc4ccc(F)cc4)C3=O)cc2)cc1
Show InChI InChI=1S/C24H18BFN2O5S/c26-19-9-3-16(4-10-19)14-28-23(30)21(34-24(28)31)13-15-1-5-17(6-2-15)22(29)27-20-11-7-18(8-12-20)25(32)33/h1-13,32-33H,14H2,(H,27,29)/b21-13-
PDB

KEGG

UniProtKB/SwissProt

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antibodypedia
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n/an/a 147n/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)


Article DOI: 10.1021/jm200310q
BindingDB Entry DOI: 10.7270/Q2GT5NJ5
More data for this
Ligand-Target Pair
Autotaxin


(Homo sapiens (Human))
BDBM50233908
PNG
(CHEMBL4086139)
Show SMILES Cc1c(Oc2cccc(c2)C(O)=O)c2ccc(Cl)cc2n1-c1cnn(C)c1
PDB

KEGG

UniProtKB/SwissProt

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antibodypedia
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n/an/a 204n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL




J Med Chem 60: 722-748 (2017)


BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4


(Homo sapiens (Human))
BDBM50267844
PNG
(3-(10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-ylox...)
Show SMILES C[N+]1(C)C2CCC1CC(C2)OC1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C24H30NO/c1-25(2)19-13-14-20(25)16-21(15-19)26-24-22-9-5-3-7-17(22)11-12-18-8-4-6-10-23(18)24/h3-10,19-21,24H,11-16H2,1-2H3/q+1
PDB

KEGG

UniProtKB/SwissProt

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DrugBank
antibodypedia
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n/an/a 210n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Activity at human alpha4beta2 nAChR expressed in Xenopus oocytes assessed as inhibition of acetylcholine-evoked current


J Med Chem 52: 2372-83 (2009)


Article DOI: 10.1021/jm801400g
BindingDB Entry DOI: 10.7270/Q2NK3DXK
More data for this
Ligand-Target Pair
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