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Compile Data Set for Download or QSAR

Found 18 hits Enz. Inhib. hit(s) with all data for entry = 50047743   
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
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))
BDBM50212873
PNG
(((2'-(5-ETHYL-3,4-DIPHENYL-1H-PYRAZOL-1-YL)-3-BIPH...)
Show SMILES CCc1c(c(nn1-c1ccccc1-c1cccc(OCC(O)=O)c1)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C31H26N2O3/c1-2-27-30(22-12-5-3-6-13-22)31(23-14-7-4-8-15-23)32-33(27)28-19-10-9-18-26(28)24-16-11-17-25(20-24)36-21-29(34)35/h3-20H,2,21H2,1H3,(H,34,35)
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220n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from His6-tagged FABP4 (unknown origin) expressed in Escherichia coli BL21(DE3) cells by fluorescence assay


Bioorg Med Chem 24: 4310-4317 (2016)


Article DOI: 10.1016/j.bmc.2016.07.022
BindingDB Entry DOI: 10.7270/Q2NC634M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))
BDBM50187488
PNG
(CHEMBL3828508)
Show SMILES OC(=O)C1C2CC=CC2c2cc(Br)cc3C4C=CCC4CN1c23
Show InChI InChI=1S/C19H18BrNO2/c20-11-7-15-12-4-1-3-10(12)9-21-17(15)16(8-11)13-5-2-6-14(13)18(21)19(22)23/h1-2,4-5,7-8,10,12-14,18H,3,6,9H2,(H,22,23)
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290n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from His6-tagged FABP4 (unknown origin) expressed in Escherichia coli BL21(DE3) cells by fluorescence assay


Bioorg Med Chem 24: 4310-4317 (2016)


Article DOI: 10.1016/j.bmc.2016.07.022
BindingDB Entry DOI: 10.7270/Q2NC634M
More data for this
Ligand-Target Pair
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))
BDBM50187489
PNG
(CHEMBL3827483)
Show SMILES Cc1cc2C3C=CCC3CN3C(C4CC=CC4c(c1)c23)C(O)=O
Show InChI InChI=1S/C20H21NO2/c1-11-8-16-13-5-2-4-12(13)10-21-18(16)17(9-11)14-6-3-7-15(14)19(21)20(22)23/h2-3,5-6,8-9,12-15,19H,4,7,10H2,1H3,(H,22,23)
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380n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from His6-tagged FABP4 (unknown origin) expressed in Escherichia coli BL21(DE3) cells by fluorescence assay


Bioorg Med Chem 24: 4310-4317 (2016)


Article DOI: 10.1016/j.bmc.2016.07.022
BindingDB Entry DOI: 10.7270/Q2NC634M
More data for this
Ligand-Target Pair
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))
BDBM50187487
PNG
(CHEMBL3827900)
Show SMILES Cc1cc(C)c2C3C=CCC3C(N3CC4CC=CC4c1c23)C(O)=O
Show InChI InChI=1S/C21H23NO2/c1-11-9-12(2)18-15-7-4-8-16(15)19(21(23)24)22-10-13-5-3-6-14(13)17(11)20(18)22/h3-4,6-7,9,13-16,19H,5,8,10H2,1-2H3,(H,23,24)
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610n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from His6-tagged FABP4 (unknown origin) expressed in Escherichia coli BL21(DE3) cells by fluorescence assay


Bioorg Med Chem 24: 4310-4317 (2016)


Article DOI: 10.1016/j.bmc.2016.07.022
BindingDB Entry DOI: 10.7270/Q2NC634M
More data for this
Ligand-Target Pair
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))
BDBM50187490
PNG
(CHEMBL3828043)
Show SMILES OC(=O)C1C2CC=CC2c2cc(Cl)cc3C4C=CCC4CN1c23
Show InChI InChI=1S/C19H18ClNO2/c20-11-7-15-12-4-1-3-10(12)9-21-17(15)16(8-11)13-5-2-6-14(13)18(21)19(22)23/h1-2,4-5,7-8,10,12-14,18H,3,6,9H2,(H,22,23)
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690n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from His6-tagged FABP4 (unknown origin) expressed in Escherichia coli BL21(DE3) cells by fluorescence assay


Bioorg Med Chem 24: 4310-4317 (2016)


Article DOI: 10.1016/j.bmc.2016.07.022
BindingDB Entry DOI: 10.7270/Q2NC634M
More data for this
Ligand-Target Pair
Fatty acid binding protein muscle


(Homo sapiens)
BDBM50187488
PNG
(CHEMBL3828508)
Show SMILES OC(=O)C1C2CC=CC2c2cc(Br)cc3C4C=CCC4CN1c23
Show InChI InChI=1S/C19H18BrNO2/c20-11-7-15-12-4-1-3-10(12)9-21-17(15)16(8-11)13-5-2-6-14(13)18(21)19(22)23/h1-2,4-5,7-8,10,12-14,18H,3,6,9H2,(H,22,23)
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1.30E+3n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from His6-tagged FABP3 (unknown origin) expressed in Escherichia coli BL21(DE3) cells by fluorescence assay


Bioorg Med Chem 24: 4310-4317 (2016)


Article DOI: 10.1016/j.bmc.2016.07.022
BindingDB Entry DOI: 10.7270/Q2NC634M
More data for this
Ligand-Target Pair
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))
BDBM50150484
PNG
((Z)-9-octadecenoic acid | (Z)-Octadec-9-enoic acid...)
Show SMILES CCCCCCCC\C=C/CCCCCCCC(O)=O
Show InChI InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-
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1.50E+3n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from His6-tagged FABP4 (unknown origin) expressed in Escherichia coli BL21(DE3) cells by fluorescence assay


Bioorg Med Chem 24: 4310-4317 (2016)


Article DOI: 10.1016/j.bmc.2016.07.022
BindingDB Entry DOI: 10.7270/Q2NC634M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))
BDBM53262
PNG
(2-[4-[(4-chlorophenyl)sulfonylamino]-1-hydroxynaph...)
Show SMILES OC(=O)CSc1cc(NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2c1O
Show InChI InChI=1S/C18H14ClNO5S2/c19-11-5-7-12(8-6-11)27(24,25)20-15-9-16(26-10-17(21)22)18(23)14-4-2-1-3-13(14)15/h1-9,20,23H,10H2,(H,21,22)
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2.30E+3n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from His6-tagged FABP4 (unknown origin) expressed in Escherichia coli BL21(DE3) cells by fluorescence assay


Bioorg Med Chem 24: 4310-4317 (2016)


Article DOI: 10.1016/j.bmc.2016.07.022
BindingDB Entry DOI: 10.7270/Q2NC634M
More data for this
Ligand-Target Pair
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))
BDBM50187491
PNG
(CHEMBL3827461)
Show SMILES CCOc1cc(\C=C2\SC(=S)N(CCC(O)=O)C2=O)ccc1O
Show InChI InChI=1S/C15H15NO5S2/c1-2-21-11-7-9(3-4-10(11)17)8-12-14(20)16(15(22)23-12)6-5-13(18)19/h3-4,7-8,17H,2,5-6H2,1H3,(H,18,19)/b12-8+
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2.50E+3n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from His6-tagged FABP4 (unknown origin) expressed in Escherichia coli BL21(DE3) cells by fluorescence assay


Bioorg Med Chem 24: 4310-4317 (2016)


Article DOI: 10.1016/j.bmc.2016.07.022
BindingDB Entry DOI: 10.7270/Q2NC634M
More data for this
Ligand-Target Pair
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))
BDBM50187486
PNG
(CHEMBL3827833)
Show SMILES OC(=O)C1C2CC(Sc3ccccc3[N+]([O-])=O)C(Cl)C2c2cccc3C4C=CCC4CN1c23
Show InChI InChI=1S/C25H23ClN2O4S/c26-22-20(33-19-10-2-1-9-18(19)28(31)32)11-17-21(22)16-8-4-7-15-14-6-3-5-13(14)12-27(23(15)16)24(17)25(29)30/h1-4,6-10,13-14,17,20-22,24H,5,11-12H2,(H,29,30)
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3.10E+3n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from His6-tagged FABP4 (unknown origin) expressed in Escherichia coli BL21(DE3) cells by fluorescence assay


Bioorg Med Chem 24: 4310-4317 (2016)


Article DOI: 10.1016/j.bmc.2016.07.022
BindingDB Entry DOI: 10.7270/Q2NC634M
More data for this
Ligand-Target Pair
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))
BDBM50187494
PNG
(CHEMBL3827401)
Show SMILES Cc1ccc(cc1C)\N=C1\NC(=O)\C(S1)=C\c1cccn1-c1cccc(c1)C(O)=O
Show InChI InChI=1S/C23H19N3O3S/c1-14-8-9-17(11-15(14)2)24-23-25-21(27)20(30-23)13-19-7-4-10-26(19)18-6-3-5-16(12-18)22(28)29/h3-13H,1-2H3,(H,28,29)(H,24,25,27)/b20-13-
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3.60E+3n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from His6-tagged FABP4 (unknown origin) expressed in Escherichia coli BL21(DE3) cells by fluorescence assay


Bioorg Med Chem 24: 4310-4317 (2016)


Article DOI: 10.1016/j.bmc.2016.07.022
BindingDB Entry DOI: 10.7270/Q2NC634M
More data for this
Ligand-Target Pair
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))
BDBM50187495
PNG
(CHEMBL3828660)
Show SMILES CCCOc1cc(ccc1Cl)S(=O)(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C16H16ClNO5S/c1-2-9-23-15-10-13(7-8-14(15)17)24(21,22)18-12-5-3-11(4-6-12)16(19)20/h3-8,10,18H,2,9H2,1H3,(H,19,20)
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4.30E+3n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from His6-tagged FABP4 (unknown origin) expressed in Escherichia coli BL21(DE3) cells by fluorescence assay


Bioorg Med Chem 24: 4310-4317 (2016)


Article DOI: 10.1016/j.bmc.2016.07.022
BindingDB Entry DOI: 10.7270/Q2NC634M
More data for this
Ligand-Target Pair
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))
BDBM50187493
PNG
(CHEMBL3827527)
Show SMILES OC(=O)c1cccc2C3C(Cl)C(CC3C(Nc12)c1ccccc1[N+]([O-])=O)Sc1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C25H20ClN3O6S/c26-22-20(36-19-11-4-3-10-18(19)29(34)35)12-16-21(22)14-7-5-8-15(25(30)31)24(14)27-23(16)13-6-1-2-9-17(13)28(32)33/h1-11,16,20-23,27H,12H2,(H,30,31)
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5.40E+3n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from His6-tagged FABP4 (unknown origin) expressed in Escherichia coli BL21(DE3) cells by fluorescence assay


Bioorg Med Chem 24: 4310-4317 (2016)


Article DOI: 10.1016/j.bmc.2016.07.022
BindingDB Entry DOI: 10.7270/Q2NC634M
More data for this
Ligand-Target Pair
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))
BDBM22231
PNG
((9Z,12Z)-octadeca-9,12-dienoic acid | CHEMBL267476...)
Show SMILES CCCCC\C=C/C\C=C/CCCCCCCC(O)=O
Show InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
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6.80E+3n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from His6-tagged FABP4 (unknown origin) expressed in Escherichia coli BL21(DE3) cells by fluorescence assay


Bioorg Med Chem 24: 4310-4317 (2016)


Article DOI: 10.1016/j.bmc.2016.07.022
BindingDB Entry DOI: 10.7270/Q2NC634M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Fatty acid binding protein muscle


(Homo sapiens)
BDBM22231
PNG
((9Z,12Z)-octadeca-9,12-dienoic acid | CHEMBL267476...)
Show SMILES CCCCC\C=C/C\C=C/CCCCCCCC(O)=O
Show InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
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9.30E+3n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from His6-tagged FABP3 (unknown origin) expressed in Escherichia coli BL21(DE3) cells by fluorescence assay


Bioorg Med Chem 24: 4310-4317 (2016)


Article DOI: 10.1016/j.bmc.2016.07.022
BindingDB Entry DOI: 10.7270/Q2NC634M
More data for this
Ligand-Target Pair
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))
BDBM50187492
PNG
(CHEMBL3827693)
Show SMILES OC(=O)c1ccccc1N\N=C(/C(=O)Nc1cc(Cl)ccc1Cl)C(=O)c1ccccc1
Show InChI InChI=1S/C22H15Cl2N3O4/c23-14-10-11-16(24)18(12-14)25-21(29)19(20(28)13-6-2-1-3-7-13)27-26-17-9-5-4-8-15(17)22(30)31/h1-12,26H,(H,25,29)(H,30,31)/b27-19-
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1.03E+4n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from His6-tagged FABP4 (unknown origin) expressed in Escherichia coli BL21(DE3) cells by fluorescence assay


Bioorg Med Chem 24: 4310-4317 (2016)


Article DOI: 10.1016/j.bmc.2016.07.022
BindingDB Entry DOI: 10.7270/Q2NC634M
More data for this
Ligand-Target Pair
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))
BDBM50212873
PNG
(((2'-(5-ETHYL-3,4-DIPHENYL-1H-PYRAZOL-1-YL)-3-BIPH...)
Show SMILES CCc1c(c(nn1-c1ccccc1-c1cccc(OCC(O)=O)c1)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C31H26N2O3/c1-2-27-30(22-12-5-3-6-13-22)31(23-14-7-4-8-15-23)32-33(27)28-19-10-9-18-26(28)24-16-11-17-25(20-24)36-21-29(34)35/h3-20H,2,21H2,1H3,(H,34,35)
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n/an/an/a 2.05E+3n/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Direct binding to His6-tagged FABP4 (unknown origin) expressed in Escherichia coli BL21(DE3) cells by isothermal titration calorimetry


Bioorg Med Chem 24: 4310-4317 (2016)


Article DOI: 10.1016/j.bmc.2016.07.022
BindingDB Entry DOI: 10.7270/Q2NC634M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))
BDBM50187488
PNG
(CHEMBL3828508)
Show SMILES OC(=O)C1C2CC=CC2c2cc(Br)cc3C4C=CCC4CN1c23
Show InChI InChI=1S/C19H18BrNO2/c20-11-7-15-12-4-1-3-10(12)9-21-17(15)16(8-11)13-5-2-6-14(13)18(21)19(22)23/h1-2,4-5,7-8,10,12-14,18H,3,6,9H2,(H,22,23)
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n/an/an/a 2.65E+3n/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Direct binding to His6-tagged FABP4 (unknown origin) expressed in Escherichia coli BL21(DE3) cells by isothermal titration calorimetry


Bioorg Med Chem 24: 4310-4317 (2016)


Article DOI: 10.1016/j.bmc.2016.07.022
BindingDB Entry DOI: 10.7270/Q2NC634M
More data for this
Ligand-Target Pair