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Compile Data Set for Download or QSAR

Found 303 hits with Last Name = 'jamieson' and Initial = 'c'   
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
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50264380
PNG
(CHEMBL4078717)
Show SMILES NC(=N)c1ccc(cc1)C(=O)N[C@@H](Cc1ccc(cc1)[N+]([O-])=O)C(=O)N1CCc2nn(CC(O)=O)cc2C1
Show InChI InChI=1/C25H25N7O6/c26-23(27)16-3-5-17(6-4-16)24(35)28-21(11-15-1-7-19(8-2-15)32(37)38)25(36)30-10-9-20-18(12-30)13-31(29-20)14-22(33)34/h1-8,13,21H,9-12,14H2,(H3,26,27)(H,28,35)(H,33,34)/t21-/s2
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<1n/an/an/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Displacement of [3H]UR-3189 from integrin alpha2b beta3 receptor in resting human platelet


J Med Chem 60: 3241-3251 (2017)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50187694
PNG
(CHEMBL3828165)
Show SMILES CCCCCCCCCCCCCCc1ccc(CP(O)(O)=O)cc1
Show InChI InChI=1S/C21H37O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-15-17-21(18-16-20)19-25(22,23)24/h15-18H,2-14,19H2,1H3,(H2,22,23,24)
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270n/an/an/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Mixed-type inhibition of human recombinant ATX using FS3 as substrate assessed as enzyme-inhibitor complex incubated for 2 hrs by Michaelis-Menten eq...


J Med Chem 59: 5604-21 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01599
BindingDB Entry DOI: 10.7270/Q2BZ681D
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50187694
PNG
(CHEMBL3828165)
Show SMILES CCCCCCCCCCCCCCc1ccc(CP(O)(O)=O)cc1
Show InChI InChI=1S/C21H37O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-15-17-21(18-16-20)19-25(22,23)24/h15-18H,2-14,19H2,1H3,(H2,22,23,24)
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280n/an/an/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Mixed-type inhibition of human recombinant ATX using FS3 as substrate assessed as enzyme-substrate-inhibitor complex incubated for 2 hrs by Michaelis...


J Med Chem 59: 5604-21 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01599
BindingDB Entry DOI: 10.7270/Q2BZ681D
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50187695
PNG
(CHEMBL1632521)
Show SMILES CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1)[C@@H](O)CP(O)(O)=O
Show InChI InChI=1/C35H57N2O7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34(39)37-31(33(38)26-45(40,41)42)23-29-19-21-30(22-20-29)44-25-32-28(3)35(43-4)27(2)24-36-32/h19-22,24,31,33,38H,5-18,23,25-26H2,1-4H3,(H,37,39)(H2,40,41,42)/t31-,33-/s2
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390n/an/an/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal V5/His6-tagged ATX expressed in HEK293 cells assessed as choline release at 0.5 uM using oleoyl-lysophosph...


J Med Chem 59: 5604-21 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01599
BindingDB Entry DOI: 10.7270/Q2BZ681D
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50187695
PNG
(CHEMBL1632521)
Show SMILES CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1)[C@@H](O)CP(O)(O)=O
Show InChI InChI=1/C35H57N2O7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34(39)37-31(33(38)26-45(40,41)42)23-29-19-21-30(22-20-29)44-25-32-28(3)35(43-4)27(2)24-36-32/h19-22,24,31,33,38H,5-18,23,25-26H2,1-4H3,(H,37,39)(H2,40,41,42)/t31-,33-/s2
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1.30E+3n/an/an/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal V5/His6-tagged ATX expressed in HEK293 cells assessed as choline release at 0.5 uM using oleoyl-lysophosph...


J Med Chem 59: 5604-21 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01599
BindingDB Entry DOI: 10.7270/Q2BZ681D
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(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


J Med Chem 59: 5604-21 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01599
BindingDB Entry DOI: 10.7270/Q2BZ681D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50125265
PNG
(CHEMBL204021 | N-(2-Diethylamino-ethyl)-2-[2-(4-fl...)
Show SMILES CCN(CC)CCN(Cc1ccc(cc1)-c1ccc(cc1)C(F)(F)F)C(=O)Cn1c2CCCc2c(=O)nc1SCc1ccc(F)cc1
Show InChI InChI=1S/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3
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n/an/a 0.0631n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LpPLA2


ACS Med Chem Lett 8: 43-48 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00281
BindingDB Entry DOI: 10.7270/Q2862JFC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50205805
PNG
(RILAPLADIB | Rilapladib | SB-659032)
Show SMILES COCCN1CCC(CC1)N(Cc1ccc(cc1)-c1ccc(cc1)C(F)(F)F)C(=O)Cn1c(SCc2cccc(F)c2F)cc(=O)c2ccccc12
Show InChI InChI=1S/C40H38F5N3O3S/c1-51-22-21-46-19-17-32(18-20-46)47(24-27-9-11-28(12-10-27)29-13-15-31(16-14-29)40(43,44)45)37(50)25-48-35-8-3-2-6-33(35)36(49)23-38(48)52-26-30-5-4-7-34(41)39(30)42/h2-16,23,32H,17-22,24-26H2,1H3
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n/an/a 0.251n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of LpPLA2 (unknown origin)


ACS Med Chem Lett 8: 43-48 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00281
BindingDB Entry DOI: 10.7270/Q2862JFC
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50205804
PNG
(CHEMBL3967156)
Show SMILES CCN(CC)CCN(CC12CC(C1)(C2)c1ccc(cc1)C(F)(F)F)C(=O)Cn1c2CCCc2c(=O)nc1SCc1ccc(F)cc1
Show InChI InChI=1S/C35H40F4N4O2S/c1-3-41(4-2)16-17-42(23-33-20-34(21-33,22-33)25-10-12-26(13-11-25)35(37,38)39)30(44)18-43-29-7-5-6-28(29)31(45)40-32(43)46-19-24-8-14-27(36)15-9-24/h8-15H,3-7,16-23H2,1-2H3
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n/an/a 0.398n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of human recombinant LpPLA2


ACS Med Chem Lett 8: 43-48 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00281
BindingDB Entry DOI: 10.7270/Q2862JFC
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(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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n/an/a 1n/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...


J Med Chem 59: 5604-21 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01599
BindingDB Entry DOI: 10.7270/Q2BZ681D
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(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...


J Med Chem 59: 5604-21 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01599
BindingDB Entry DOI: 10.7270/Q2BZ681D
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM241106
PNG
(US9409895, 17 | US9630945, 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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n/an/a 2n/an/an/an/an/an/a



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...


J Med Chem 59: 5604-21 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01599
BindingDB Entry DOI: 10.7270/Q2BZ681D
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50233915
PNG
(CHEMBL4102874)
Show SMILES [Na+].Cc1c(Sc2cccc(C([O-])=O)c2F)c2ccc(Cl)c(F)c2n1CC(=O)N1CC2(CC2)c2ccccc12
Show InChI InChI=1S/C28H21ClF2N2O3S.Na/c1-15-26(37-21-8-4-5-16(23(21)30)27(35)36)17-9-10-19(29)24(31)25(17)32(15)13-22(34)33-14-28(11-12-28)18-6-2-3-7-20(18)33;/h2-10H,11-14H2,1H3,(H,35,36);/q;+1/p-1
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n/an/a 2n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of ATX (unknown origin) using lysophosphatidyl choline as substrate


J Med Chem 60: 722-748 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01597
BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(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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n/an/a 2.60n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


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


J Med Chem 59: 5604-21 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01599
BindingDB Entry DOI: 10.7270/Q2BZ681D
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(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


Assay Description
Inhibition of human ATX expressed in HEK293 cells using FS-3 as substrate preincubated for 15 mins followed by substrate addition measured after 30 m...


J Med Chem 60: 722-748 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01597
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))
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


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


J Med Chem 59: 5604-21 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01599
BindingDB Entry DOI: 10.7270/Q2BZ681D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(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


Assay Description
Inhibition of recombinant human ATX using bisP-nitrophenyl phosphate as substrate measured after 30 mins


J Med Chem 60: 722-748 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01597
BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50233913
PNG
(CHEMBL4073215)
Show SMILES Cc1c(Sc2cccc(c2)C(O)=O)c2ccc(Cl)cc2n1-c1ccccc1
Show InChI InChI=1S/C22H16ClNO2S/c1-14-21(27-18-9-5-6-15(12-18)22(25)26)19-11-10-16(23)13-20(19)24(14)17-7-3-2-4-8-17/h2-13H,1H3,(H,25,26)
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n/an/a 5n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ATX using bisP-nitrophenyl phosphate as substrate measured after 30 mins


J Med Chem 60: 722-748 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01597
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))
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 7n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of ATX-mediated LPA release in human plasma after 3 hrs by mass spectrometric analysis


J Med Chem 59: 5604-21 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01599
BindingDB Entry DOI: 10.7270/Q2BZ681D
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50118668
PNG
(CHEMBL3617086)
Show SMILES CCCCc1cc(=O)n2nc(NCc3c(F)cc(Br)cc3F)c(C#N)c2[nH]1
Show InChI InChI=1S/C18H16BrF2N5O/c1-2-3-4-11-7-16(27)26-18(24-11)12(8-22)17(25-26)23-9-13-14(20)5-10(19)6-15(13)21/h5-7,24H,2-4,9H2,1H3,(H,23,25)
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by ...


J Med Chem 58: 7140-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00313
BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50233919
PNG
(CHEMBL4093897)
Show SMILES Cc1c(Sc2cccc(c2)C(O)=O)c2ccc(Cl)cc2n1-c1cnn(C)c1
Show InChI InChI=1S/C20H16ClN3O2S/c1-12-19(27-16-5-3-4-13(8-16)20(25)26)17-7-6-14(21)9-18(17)24(12)15-10-22-23(2)11-15/h3-11H,1-2H3,(H,25,26)
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n/an/a 11n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of human ATX expressed in HEK293 Flp-In cells using LPC as substrate measured every 30 sec for 90 mins by fluorescence assay


J Med Chem 60: 722-748 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01597
BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50118669
PNG
(CHEMBL3617083)
Show SMILES CCCCc1cc(=O)n2nc(NCc3ccc(Br)cc3F)c(C#N)c2[nH]1
Show InChI InChI=1S/C18H17BrFN5O/c1-2-3-4-13-8-16(26)25-18(23-13)14(9-21)17(24-25)22-10-11-5-6-12(19)7-15(11)20/h5-8,23H,2-4,10H2,1H3,(H,22,24)
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n/an/a 13n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by ...


J Med Chem 58: 7140-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00313
BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50118637
PNG
(CHEMBL3617084)
Show SMILES CCCCc1cc(=O)n2nc(N[C@H](C)c3ccc(Br)cc3F)c(C#N)c2[nH]1
Show InChI InChI=1/C19H19BrFN5O/c1-3-4-5-13-9-17(27)26-19(24-13)15(10-22)18(25-26)23-11(2)14-7-6-12(20)8-16(14)21/h6-9,11,24H,3-5H2,1-2H3,(H,23,25)/t11-/s2
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n/an/a 13n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by ...


J Med Chem 58: 7140-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00313
BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50118672
PNG
(CHEMBL3617082)
Show SMILES CCCCc1cc(=O)n2nc(NCc3ccc(Cl)cc3F)c(C#N)c2[nH]1
Show InChI InChI=1S/C18H17ClFN5O/c1-2-3-4-13-8-16(26)25-18(23-13)14(9-21)17(24-25)22-10-11-5-6-12(19)7-15(11)20/h5-8,23H,2-4,10H2,1H3,(H,22,24)
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n/an/a 16n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by ...


J Med Chem 58: 7140-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00313
BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50118665
PNG
(CHEMBL3617085)
Show SMILES CCCCc1cc(=O)n2nc(NCc3c(F)cc(Cl)cc3F)c(C#N)c2[nH]1
Show InChI InChI=1S/C18H16ClF2N5O/c1-2-3-4-11-7-16(27)26-18(24-11)12(8-22)17(25-26)23-9-13-14(20)5-10(19)6-15(13)21/h5-7,24H,2-4,9H2,1H3,(H,23,25)
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n/an/a 16n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by ...


J Med Chem 58: 7140-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00313
BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50313524
PNG
(3,5-dioxo-4-(3-(piperidin-1-yl)propyl)-2-(3-(trifl...)
Show SMILES FC(F)(F)c1cccc(c1)-n1nc(C#N)c(=O)n(CCCN2CCCCC2)c1=O
Show InChI InChI=1S/C19H20F3N5O2/c20-19(21,22)14-6-4-7-15(12-14)27-18(29)26(17(28)16(13-23)24-27)11-5-10-25-8-2-1-3-9-25/h4,6-7,12H,1-3,5,8-11H2
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n/an/a 17n/an/an/an/an/an/a



Schering-Plough Corporation

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K by fluorescence assay


Bioorg Med Chem Lett 20: 1488-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.116
BindingDB Entry DOI: 10.7270/Q2RN380F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50118524
PNG
(CHEMBL3617080)
Show SMILES CCCc1cc(=O)n2nc(N[C@H](C)c3ccc(Br)cc3F)c(C#N)c2[nH]1
Show InChI InChI=1/C18H17BrFN5O/c1-3-4-12-8-16(26)25-18(23-12)14(9-21)17(24-25)22-10(2)13-6-5-11(19)7-15(13)20/h5-8,10,23H,3-4H2,1-2H3,(H,22,24)/t10-/s2
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n/an/a 20n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by ...


J Med Chem 58: 7140-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00313
BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50187696
PNG
(CHEMBL3621356)
Show SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)C[C@H](Br)P(O)(O)=O
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


Assay Description
Inhibition of recombinant hemagglutinin-tagged ATX (unknown origin) using FS3 as substrate incubated for 2 hrs by fluorescence plate reader analysis


J Med Chem 59: 5604-21 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01599
BindingDB Entry DOI: 10.7270/Q2BZ681D
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50187696
PNG
(CHEMBL3621356)
Show SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)C[C@H](Br)P(O)(O)=O
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


Assay Description
Inhibition of recombinant HA-tagged ATX (unknown origin) using FS-3 as substrate measured after 2 hrs by fluorescence assay


J Med Chem 60: 722-748 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01597
BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(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 22n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ATX using bisP-nitrophenyl phosphate as substrate measured after 30 mins


J Med Chem 60: 722-748 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01597
BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50118523
PNG
(CHEMBL3617079)
Show SMILES CCCc1cc(=O)n2nc(NCc3ccc(Br)cc3F)c(C#N)c2[nH]1
Show InChI InChI=1S/C17H15BrFN5O/c1-2-3-12-7-15(25)24-17(22-12)13(8-20)16(23-24)21-9-10-4-5-11(18)6-14(10)19/h4-7,22H,2-3,9H2,1H3,(H,21,23)
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n/an/a 25n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by ...


J Med Chem 58: 7140-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00313
BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50233921
PNG
(CHEMBL4086837)
Show SMILES Cc1c(Sc2cccc(n2)C(O)=O)c2ccc(C)cc2n1-c1cnn(C)c1
Show InChI InChI=1S/C20H18N4O2S/c1-12-7-8-15-17(9-12)24(14-10-21-23(3)11-14)13(2)19(15)27-18-6-4-5-16(22-18)20(25)26/h4-11H,1-3H3,(H,25,26)
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n/an/a 25n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of human ATX expressed in HEK293 Flp-In cells using LPC as substrate measured every 30 sec for 90 mins by fluorescence assay


J Med Chem 60: 722-748 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01597
BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50118588
PNG
(CHEMBL3617095)
Show SMILES CCCc1cc(=O)n2nc(NCc3ccc(Br)cc3)c(C#N)c2[nH]1
Show InChI InChI=1S/C17H16BrN5O/c1-2-3-13-8-15(24)23-17(21-13)14(9-19)16(22-23)20-10-11-4-6-12(18)7-5-11/h4-8,21H,2-3,10H2,1H3,(H,20,22)
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n/an/a 25n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by ...


J Med Chem 58: 7140-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00313
BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50233930
PNG
(CHEMBL4073328)
Show SMILES Cc1[nH]c2cc(Cl)ccc2c1Sc1cccc(n1)C(O)=O
Show InChI InChI=1S/C15H11ClN2O2S/c1-8-14(10-6-5-9(16)7-12(10)17-8)21-13-4-2-3-11(18-13)15(19)20/h2-7,17H,1H3,(H,19,20)
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n/an/a 25n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of human ATX expressed in HEK293 Flp-In cells using LPC as substrate measured every 30 sec for 90 mins by fluorescence assay


J Med Chem 60: 722-748 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01597
BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50233924
PNG
(CHEMBL4090230)
Show SMILES Cc1c(Sc2cccc(n2)C(O)=O)c2ccc(Cl)cc2n1C
Show InChI InChI=1S/C16H13ClN2O2S/c1-9-15(11-7-6-10(17)8-13(11)19(9)2)22-14-5-3-4-12(18-14)16(20)21/h3-8H,1-2H3,(H,20,21)
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n/an/a 31n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of human ATX expressed in HEK293 Flp-In cells using LPC as substrate measured every 30 sec for 90 mins by fluorescence assay


J Med Chem 60: 722-748 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01597
BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50264380
PNG
(CHEMBL4078717)
Show SMILES NC(=N)c1ccc(cc1)C(=O)N[C@@H](Cc1ccc(cc1)[N+]([O-])=O)C(=O)N1CCc2nn(CC(O)=O)cc2C1
Show InChI InChI=1/C25H25N7O6/c26-23(27)16-3-5-17(6-4-16)24(35)28-21(11-15-1-7-19(8-2-15)32(37)38)25(36)30-10-9-20-18(12-30)13-31(29-20)14-22(33)34/h1-8,13,21H,9-12,14H2,(H3,26,27)(H,28,35)(H,33,34)/t21-/s2
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n/an/a 31n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Antagonist activity at integrin alpha2b beta3 receptor in human platelet-rich plasma assessed as inhibition of ADP-induced platelets aggregation by l...


J Med Chem 60: 3241-3251 (2017)

More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50187687
PNG
(CHEMBL3828733)
Show SMILES Fc1cccc(NC(=O)c2cc(c(Cl)cc2Cl)S(=O)(=O)N2CCOCC2)c1
Show InChI InChI=1S/C17H15Cl2FN2O4S/c18-14-10-15(19)16(27(24,25)22-4-6-26-7-5-22)9-13(14)17(23)21-12-3-1-2-11(20)8-12/h1-3,8-10H,4-7H2,(H,21,23)
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n/an/a 31n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ATX using FS3 as substrate measured after 3 hrs by fluorescence assay


J Med Chem 59: 5604-21 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01599
BindingDB Entry DOI: 10.7270/Q2BZ681D
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50118665
PNG
(CHEMBL3617085)
Show SMILES CCCCc1cc(=O)n2nc(NCc3c(F)cc(Cl)cc3F)c(C#N)c2[nH]1
Show InChI InChI=1S/C18H16ClF2N5O/c1-2-3-4-11-7-16(27)26-18(24-11)12(8-22)17(25-26)23-9-13-14(20)5-10(19)6-15(13)21/h5-7,24H,2-4,9H2,1H3,(H,23,25)
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n/an/a 32n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BCATm in differentiated primary human adipocytes assessed as remaining leucine level by reversed phase HPLC analysis


J Med Chem 58: 7140-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00313
BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50118610
PNG
(CHEMBL3617102)
Show SMILES Clc1ccc(CNc2nn3c([nH]c(Cc4ccoc4)cc3=O)c2C#N)cc1
Show InChI InChI=1S/C19H14ClN5O2/c20-14-3-1-12(2-4-14)10-22-18-16(9-21)19-23-15(7-13-5-6-27-11-13)8-17(26)25(19)24-18/h1-6,8,11,23H,7,10H2,(H,22,24)
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n/an/a 32n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by ...


J Med Chem 58: 7140-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00313
BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50233909
PNG
(CHEMBL4078251)
Show SMILES Cc1c(Cc2cccc(c2)C(O)=O)c2ccc(Cl)cc2n1-c1cnn(C)c1
Show InChI InChI=1S/C21H18ClN3O2/c1-13-19(9-14-4-3-5-15(8-14)21(26)27)18-7-6-16(22)10-20(18)25(13)17-11-23-24(2)12-17/h3-8,10-12H,9H2,1-2H3,(H,26,27)
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n/an/a 33n/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ATX using bisP-nitrophenyl phosphate as substrate measured after 30 mins


J Med Chem 60: 722-748 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01597
BindingDB Entry DOI: 10.7270/Q2MW2KCW
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50313514
PNG
(2-cycloheptyl-3,5-dioxo-4-propyl-2,3,4,5-tetrahydr...)
Show SMILES CCCn1c(=O)c(nn(C2CCCCCC2)c1=O)C#N
Show InChI InChI=1S/C14H20N4O2/c1-2-9-17-13(19)12(10-15)16-18(14(17)20)11-7-5-3-4-6-8-11/h11H,2-9H2,1H3
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n/an/a 38n/an/an/an/an/an/a



Schering-Plough Corporation

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K by fluorescence assay


Bioorg Med Chem Lett 20: 1488-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.116
BindingDB Entry DOI: 10.7270/Q2RN380F
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50313531
PNG
(2-(3-isopropylphenyl)-3,5-dioxo-4-(3-(piperidin-1-...)
Show SMILES CC(C)c1cccc(c1)-n1nc(C#N)c(=O)n(CCCN2CCCCC2)c1=O
Show InChI InChI=1S/C21H27N5O2/c1-16(2)17-8-6-9-18(14-17)26-21(28)25(20(27)19(15-22)23-26)13-7-12-24-10-4-3-5-11-24/h6,8-9,14,16H,3-5,7,10-13H2,1-2H3
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n/an/a 38n/an/an/an/an/an/a



Schering-Plough Corporation

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K by fluorescence assay


Bioorg Med Chem Lett 20: 1488-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.116
BindingDB Entry DOI: 10.7270/Q2RN380F
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50118607
PNG
(CHEMBL3617098)
Show SMILES CCCCc1cc(=O)n2nc(NCc3ccc(Cl)cc3)c(C#N)c2[nH]1
Show InChI InChI=1S/C18H18ClN5O/c1-2-3-4-14-9-16(25)24-18(22-14)15(10-20)17(23-24)21-11-12-5-7-13(19)8-6-12/h5-9,22H,2-4,11H2,1H3,(H,21,23)
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n/an/a 40n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by ...


J Med Chem 58: 7140-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00313
BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50118637
PNG
(CHEMBL3617084)
Show SMILES CCCCc1cc(=O)n2nc(N[C@H](C)c3ccc(Br)cc3F)c(C#N)c2[nH]1
Show InChI InChI=1/C19H19BrFN5O/c1-3-4-5-13-9-17(27)26-19(24-13)15(10-22)18(25-26)23-11(2)14-7-6-12(20)8-16(14)21/h6-9,11,24H,3-5H2,1-2H3,(H,23,25)/t11-/s2
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n/an/a 50n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BCATm in differentiated primary human adipocytes assessed as remaining leucine level by reversed phase HPLC analysis


J Med Chem 58: 7140-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00313
BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50118669
PNG
(CHEMBL3617083)
Show SMILES CCCCc1cc(=O)n2nc(NCc3ccc(Br)cc3F)c(C#N)c2[nH]1
Show InChI InChI=1S/C18H17BrFN5O/c1-2-3-4-13-8-16(26)25-18(23-13)14(9-21)17(24-25)22-10-11-5-6-12(19)7-15(11)20/h5-8,23H,2-4,10H2,1H3,(H,22,24)
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n/an/a 50n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BCATm in differentiated primary human adipocytes assessed as remaining leucine level by reversed phase HPLC analysis


J Med Chem 58: 7140-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00313
BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50118521
PNG
(CHEMBL3617077)
Show SMILES CCCc1cc(=O)n2nc(NCc3ccc(Cl)cc3F)c(C#N)c2[nH]1
Show InChI InChI=1S/C17H15ClFN5O/c1-2-3-12-7-15(25)24-17(22-12)13(8-20)16(23-24)21-9-10-4-5-11(18)6-14(10)19/h4-7,22H,2-3,9H2,1H3,(H,21,23)
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n/an/a 50n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by ...


J Med Chem 58: 7140-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00313
BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50118522
PNG
(CHEMBL3617078)
Show SMILES CCCc1cc(=O)n2nc(NCc3c(F)cc(Cl)cc3F)c(C#N)c2[nH]1
Show InChI InChI=1S/C17H14ClF2N5O/c1-2-3-10-6-15(26)25-17(23-10)11(7-21)16(24-25)22-8-12-13(19)4-9(18)5-14(12)20/h4-6,23H,2-3,8H2,1H3,(H,22,24)
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n/an/a 50n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human cloned BCATm expressed in Escherichia coli BL21 DE3 assessed as L-glutamate production from alpha-ketoglutarate after 10 mins by ...


J Med Chem 58: 7140-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00313
BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair
Branched-chain-amino-acid transferase


(Homo sapiens (Human))
BDBM50118665
PNG
(CHEMBL3617085)
Show SMILES CCCCc1cc(=O)n2nc(NCc3c(F)cc(Cl)cc3F)c(C#N)c2[nH]1
Show InChI InChI=1S/C18H16ClF2N5O/c1-2-3-4-11-7-16(27)26-18(24-11)12(8-22)17(25-26)23-9-13-14(20)5-10(19)6-15(13)21/h5-7,24H,2-4,9H2,1H3,(H,23,25)
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n/an/a 63n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BCATc (unknown origin)


J Med Chem 58: 7140-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00313
BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50118668
PNG
(CHEMBL3617086)
Show SMILES CCCCc1cc(=O)n2nc(NCc3c(F)cc(Br)cc3F)c(C#N)c2[nH]1
Show InChI InChI=1S/C18H16BrF2N5O/c1-2-3-4-11-7-16(27)26-18(24-11)12(8-22)17(25-26)23-9-13-14(20)5-10(19)6-15(13)21/h5-7,24H,2-4,9H2,1H3,(H,23,25)
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n/an/a 63n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BCATm in differentiated primary human adipocytes assessed as remaining leucine level by reversed phase HPLC analysis


J Med Chem 58: 7140-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00313
BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50118524
PNG
(CHEMBL3617080)
Show SMILES CCCc1cc(=O)n2nc(N[C@H](C)c3ccc(Br)cc3F)c(C#N)c2[nH]1
Show InChI InChI=1/C18H17BrFN5O/c1-3-4-12-8-16(26)25-18(23-12)14(9-21)17(24-25)22-10(2)13-6-5-11(19)7-15(13)20/h5-8,10,23H,3-4H2,1-2H3,(H,22,24)/t10-/s2
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n/an/a 63n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BCATm in differentiated primary human adipocytes assessed as remaining leucine level by reversed phase HPLC analysis


J Med Chem 58: 7140-63 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00313
BindingDB Entry DOI: 10.7270/Q2T43VWK
More data for this
Ligand-Target Pair
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