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Compile Data Set for Download or QSAR

Found 275 hits with Last Name = 'velaparthi' and Initial = 's'   
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
Histone deacetylase 8


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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396n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC8 using fluorescent acetylated substrate


J Med Chem 52: 7003-13 (2009)


Article DOI: 10.1021/jm9005077
BindingDB Entry DOI: 10.7270/Q2ST7PWM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50299973
PNG
(CHEMBL572374 | Octanedioic Acid [4-(3-Azidophenyl)...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1nc(cs1)-c1ccc(cc1)N=[N+]=[N-]
Show InChI InChI=1S/C17H20N6O3S/c18-23-21-13-9-7-12(8-10-13)14-11-27-17(19-14)20-15(24)5-3-1-2-4-6-16(25)22-26/h7-11,26H,1-6H2,(H,22,25)(H,19,20,24)
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2.43E+3n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC8 using fluorescent acetylated substrate


J Med Chem 52: 7003-13 (2009)


Article DOI: 10.1021/jm9005077
BindingDB Entry DOI: 10.7270/Q2ST7PWM
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50299972
PNG
(CHEMBL585164 | Octanedioic Acid [4-(3-Azido-5-azid...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccc(OCc2cc(CN=[N+]=[N-])cc(c2)N=[N+]=[N-])cc1
Show InChI InChI=1S/C22H26N8O4/c23-29-25-14-16-11-17(13-19(12-16)27-30-24)15-34-20-9-7-18(8-10-20)26-21(31)5-3-1-2-4-6-22(32)28-33/h7-13,33H,1-6,14-15H2,(H,26,31)(H,28,32)
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6.59E+3n/an/an/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC8 using fluorescent acetylated substrate


J Med Chem 52: 7003-13 (2009)


Article DOI: 10.1021/jm9005077
BindingDB Entry DOI: 10.7270/Q2ST7PWM
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50062351
PNG
((R)-N*4*-Hydroxy-N*1*-[(S)-2-(1H-indol-3-yl)-1-met...)
Show SMILES CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO |r|
Show InChI InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1
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n/an/a 0.0500n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of MMP9


J Med Chem 54: 4350-64 (2011)


Article DOI: 10.1021/jm2001025
BindingDB Entry DOI: 10.7270/Q2RX9CG0
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50062351
PNG
((R)-N*4*-Hydroxy-N*1*-[(S)-2-(1H-indol-3-yl)-1-met...)
Show SMILES CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO |r|
Show InChI InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of MMP1


J Med Chem 54: 4350-64 (2011)


Article DOI: 10.1021/jm2001025
BindingDB Entry DOI: 10.7270/Q2RX9CG0
More data for this
Ligand-Target Pair
Matrix metalloproteinase-14 (MMP14)


(Homo sapiens (Human))
BDBM50062351
PNG
((R)-N*4*-Hydroxy-N*1*-[(S)-2-(1H-indol-3-yl)-1-met...)
Show SMILES CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO |r|
Show InChI InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1
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n/an/a 0.410n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of MMP14


J Med Chem 54: 4350-64 (2011)


Article DOI: 10.1021/jm2001025
BindingDB Entry DOI: 10.7270/Q2RX9CG0
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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n/an/a 2.30n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 using fluorophore-conjugated substrate Boc-L-Lys(Ac)-AMC after 60 mins


J Med Chem 54: 4350-64 (2011)


Article DOI: 10.1021/jm2001025
BindingDB Entry DOI: 10.7270/Q2RX9CG0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Stromelysin-1


(Homo sapiens (Human))
BDBM50062351
PNG
((R)-N*4*-Hydroxy-N*1*-[(S)-2-(1H-indol-3-yl)-1-met...)
Show SMILES CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO |r|
Show InChI InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1
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n/an/a 7.60n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of MMP3


J Med Chem 54: 4350-64 (2011)


Article DOI: 10.1021/jm2001025
BindingDB Entry DOI: 10.7270/Q2RX9CG0
More data for this
Ligand-Target Pair
Histone deacetylase 5


(Homo sapiens (Human))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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n/an/a 8.10n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC5 using fluorophore-conjugated substrate Boc-L-Lys(Ac)-AMC after 60 mins


J Med Chem 54: 4350-64 (2011)


Article DOI: 10.1021/jm2001025
BindingDB Entry DOI: 10.7270/Q2RX9CG0
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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n/an/a 8.20n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using fluorophore-conjugated substrate Boc-L-Lys(Ac)-AMC after 60 mins


J Med Chem 54: 4350-64 (2011)


Article DOI: 10.1021/jm2001025
BindingDB Entry DOI: 10.7270/Q2RX9CG0
More data for this
Ligand-Target Pair
Histone Deacetylase 10 (HDAC10)


(Homo sapiens (Human))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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n/an/a 11n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC10 using fluorophore-conjugated substrate Boc-L-Lys(Ac)-AMC after 60 mins


J Med Chem 54: 4350-64 (2011)


Article DOI: 10.1021/jm2001025
BindingDB Entry DOI: 10.7270/Q2RX9CG0
More data for this
Ligand-Target Pair
Histone deacetylase 11


(Homo sapiens (Human))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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n/an/a 14n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC11 using fluorophore-conjugated substrate Boc-L-Lys(Ac)-AMC after 60 mins


J Med Chem 54: 4350-64 (2011)


Article DOI: 10.1021/jm2001025
BindingDB Entry DOI: 10.7270/Q2RX9CG0
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50356635
PNG
(CHEMBL1914708)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1cnn(Cc2cc(CN=[N+]=[N-])cc(c2)N=[N+]=[N-])c1
Show InChI InChI=1S/C19H24N10O3/c20-27-22-10-14-7-15(9-16(8-14)25-28-21)12-29-13-17(11-23-29)24-18(30)5-3-1-2-4-6-19(31)26-32/h7-9,11,13,32H,1-6,10,12H2,(H,24,30)(H,26,31)
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n/an/a 17n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC8 using Fluor de Lys as substrate


J Med Chem 54: 4350-64 (2011)


Article DOI: 10.1021/jm2001025
BindingDB Entry DOI: 10.7270/Q2RX9CG0
More data for this
Ligand-Target Pair
Histone deacetylase 9


(Homo sapiens (Human))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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n/an/a 20n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC9 using fluorophore-conjugated substrate Boc-L-Lys(Ac)-AMC after 60 mins


J Med Chem 54: 4350-64 (2011)


Article DOI: 10.1021/jm2001025
BindingDB Entry DOI: 10.7270/Q2RX9CG0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (Human))
BDBM50344797
PNG
(5-(2,5-dichlorophenyl)-N-(4-(hydroxymethyl)-2,6-di...)
Show SMILES Cc1cc(CO)cc(C)c1NC(=O)c1ccc(o1)-c1cc(Cl)ccc1Cl
Show InChI InChI=1S/C20H17Cl2NO3/c1-11-7-13(10-24)8-12(2)19(11)23-20(25)18-6-5-17(26-18)15-9-14(21)3-4-16(15)22/h3-9,24H,10H2,1-2H3,(H,23,25)
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n/an/a 21n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at S1P4 receptor in human U2OS cells expressing EDG6-linked GAL4-VP16 transcription factor via TEV protease site/beta-arrestin/TE...


Bioorg Med Chem Lett 21: 3632-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.097
BindingDB Entry DOI: 10.7270/Q2T1540Z
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2


(Homo sapiens (Human))
BDBM50356639
PNG
(CHEMBL1914705)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1cnn(Cc2ccc(cc2)N=[N+]=[N-])c1
Show InChI InChI=1S/C18H23N7O3/c19-24-22-15-9-7-14(8-10-15)12-25-13-16(11-20-25)21-17(26)5-3-1-2-4-6-18(27)23-28/h7-11,13,28H,1-6,12H2,(H,21,26)(H,23,27)
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n/an/a 22n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3/NCoR2 using fluorophore-conjugated substrate Boc-L-Lys(Ac)-AMC


J Med Chem 54: 4350-64 (2011)


Article DOI: 10.1021/jm2001025
BindingDB Entry DOI: 10.7270/Q2RX9CG0
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 22n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using fluorophore-conjugated substrate Boc-L-Lys(Ac)-AMC after 60 mins


J Med Chem 54: 4350-64 (2011)


Article DOI: 10.1021/jm2001025
BindingDB Entry DOI: 10.7270/Q2RX9CG0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (Human))
BDBM50344799
PNG
(CHEMBL1779732 | N-(4-(aminomethyl)-2,6-dimethylphe...)
Show SMILES Cc1cc(CN)cc(C)c1NC(=O)c1ccc(o1)-c1cc(Cl)ccc1Cl
Show InChI InChI=1S/C20H18Cl2N2O2/c1-11-7-13(10-23)8-12(2)19(11)24-20(25)18-6-5-17(26-18)15-9-14(21)3-4-16(15)22/h3-9H,10,23H2,1-2H3,(H,24,25)
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n/an/a 25n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at S1P4 receptor in human U2OS cells expressing EDG6-linked GAL4-VP16 transcription factor via TEV protease site/beta-arrestin/TE...


Bioorg Med Chem Lett 21: 3632-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.097
BindingDB Entry DOI: 10.7270/Q2T1540Z
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 27n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3/NCoR2 using fluorophore-conjugated substrate Boc-L-Lys(Ac)-AMC


J Med Chem 54: 4350-64 (2011)


Article DOI: 10.1021/jm2001025
BindingDB Entry DOI: 10.7270/Q2RX9CG0
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50356639
PNG
(CHEMBL1914705)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1cnn(Cc2ccc(cc2)N=[N+]=[N-])c1
Show InChI InChI=1S/C18H23N7O3/c19-24-22-15-9-7-14(8-10-15)12-25-13-16(11-20-25)21-17(26)5-3-1-2-4-6-18(27)23-28/h7-11,13,28H,1-6,12H2,(H,21,26)(H,23,27)
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n/an/a 28n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC8 using Fluor de Lys as substrate


J Med Chem 54: 4350-64 (2011)


Article DOI: 10.1021/jm2001025
BindingDB Entry DOI: 10.7270/Q2RX9CG0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (Human))
BDBM50344798
PNG
(4-(5-(2,5-dichlorophenyl)furan-2-carboxamido)-3,5-...)
Show SMILES CC(=O)OCc1cc(C)c(NC(=O)c2ccc(o2)-c2cc(Cl)ccc2Cl)c(C)c1
Show InChI InChI=1S/C22H19Cl2NO4/c1-12-8-15(11-28-14(3)26)9-13(2)21(12)25-22(27)20-7-6-19(29-20)17-10-16(23)4-5-18(17)24/h4-10H,11H2,1-3H3,(H,25,27)
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n/an/a 34n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at S1P4 receptor in human U2OS cells expressing EDG6-linked GAL4-VP16 transcription factor via TEV protease site/beta-arrestin/TE...


Bioorg Med Chem Lett 21: 3632-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.097
BindingDB Entry DOI: 10.7270/Q2T1540Z
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (Human))
BDBM50344816
PNG
(CHEMBL1779919 | N-(4-(hydroxymethyl)-2,6-dimethylp...)
Show SMILES Cc1ccsc1-c1ccc(o1)C(=O)Nc1c(C)cc(CO)cc1C
Show InChI InChI=1S/C19H19NO3S/c1-11-6-7-24-18(11)15-4-5-16(23-15)19(22)20-17-12(2)8-14(10-21)9-13(17)3/h4-9,21H,10H2,1-3H3,(H,20,22)
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n/an/a 34n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at S1P4 receptor in human U2OS cells expressing EDG6-linked GAL4-VP16 transcription factor via TEV protease site/beta-arrestin/TE...


Bioorg Med Chem Lett 21: 3632-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.097
BindingDB Entry DOI: 10.7270/Q2T1540Z
More data for this
Ligand-Target Pair
Histone deacetylase 9


(Homo sapiens (Human))
BDBM50356634
PNG
(CHEMBL1914702)
Show SMILES ONC(=O)CCCCCCNC(=O)c1cc(on1)-c1ccc(NC(=O)c2cc(CN=[N+]=[N-])cc(c2)N=[N+]=[N-])cc1
Show InChI InChI=1S/C25H26N10O5/c26-34-29-15-16-11-18(13-20(12-16)31-35-27)24(37)30-19-8-6-17(7-9-19)22-14-21(33-40-22)25(38)28-10-4-2-1-3-5-23(36)32-39/h6-9,11-14,39H,1-5,10,15H2,(H,28,38)(H,30,37)(H,32,36)
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n/an/a 38n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC9 using fluorophore-conjugated substrate Boc-L-Lys(Ac)-AMC after 60 mins


J Med Chem 54: 4350-64 (2011)


Article DOI: 10.1021/jm2001025
BindingDB Entry DOI: 10.7270/Q2RX9CG0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (Human))
BDBM50344813
PNG
(5-(2,5-dichlorophenyl)-N-(2-ethyl-6-methylphenyl)f...)
Show SMILES CCc1cccc(C)c1NC(=O)c1ccc(o1)-c1cc(Cl)ccc1Cl
Show InChI InChI=1S/C20H17Cl2NO2/c1-3-13-6-4-5-12(2)19(13)23-20(24)18-10-9-17(25-18)15-11-14(21)7-8-16(15)22/h4-11H,3H2,1-2H3,(H,23,24)
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n/an/a 41n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at S1P4 receptor in human U2OS cells expressing EDG6-linked GAL4-VP16 transcription factor via TEV protease site/beta-arrestin/TE...


Bioorg Med Chem Lett 21: 3632-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.097
BindingDB Entry DOI: 10.7270/Q2T1540Z
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (Human))
BDBM50344803
PNG
(5-(2,5-dichlorophenyl)-N-(4-(2-hydroxyethoxy)-2,6-...)
Show SMILES Cc1cc(OCCO)cc(C)c1NC(=O)c1ccc(o1)-c1cc(Cl)ccc1Cl
Show InChI InChI=1S/C21H19Cl2NO4/c1-12-9-15(27-8-7-25)10-13(2)20(12)24-21(26)19-6-5-18(28-19)16-11-14(22)3-4-17(16)23/h3-6,9-11,25H,7-8H2,1-2H3,(H,24,26)
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n/an/a 44n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at S1P4 receptor in human U2OS cells expressing EDG6-linked GAL4-VP16 transcription factor via TEV protease site/beta-arrestin/TE...


Bioorg Med Chem Lett 21: 3632-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.097
BindingDB Entry DOI: 10.7270/Q2T1540Z
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2


(Homo sapiens (Human))
BDBM50356637
PNG
(CHEMBL1914703)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1cnn(Cc2ccccc2)c1
Show InChI InChI=1S/C18H24N4O3/c23-17(10-6-1-2-7-11-18(24)21-25)20-16-12-19-22(14-16)13-15-8-4-3-5-9-15/h3-5,8-9,12,14,25H,1-2,6-7,10-11,13H2,(H,20,23)(H,21,24)
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n/an/a 44n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3/NCoR2 using fluorophore-conjugated substrate Boc-L-Lys(Ac)-AMC


J Med Chem 54: 4350-64 (2011)


Article DOI: 10.1021/jm2001025
BindingDB Entry DOI: 10.7270/Q2RX9CG0
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2


(Homo sapiens (Human))
BDBM50356634
PNG
(CHEMBL1914702)
Show SMILES ONC(=O)CCCCCCNC(=O)c1cc(on1)-c1ccc(NC(=O)c2cc(CN=[N+]=[N-])cc(c2)N=[N+]=[N-])cc1
Show InChI InChI=1S/C25H26N10O5/c26-34-29-15-16-11-18(13-20(12-16)31-35-27)24(37)30-19-8-6-17(7-9-19)22-14-21(33-40-22)25(38)28-10-4-2-1-3-5-23(36)32-39/h6-9,11-14,39H,1-5,10,15H2,(H,28,38)(H,30,37)(H,32,36)
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n/an/a 45n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3/NCoR2 using fluorophore-conjugated substrate Boc-L-Lys(Ac)-AMC


J Med Chem 54: 4350-64 (2011)


Article DOI: 10.1021/jm2001025
BindingDB Entry DOI: 10.7270/Q2RX9CG0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (Human))
BDBM50344815
PNG
(CHEMBL1779918 | N-(4-hydroxy-2,6-dimethylphenyl)-5...)
Show SMILES Cc1ccsc1-c1ccc(o1)C(=O)Nc1c(C)cc(O)cc1C
Show InChI InChI=1S/C18H17NO3S/c1-10-6-7-23-17(10)14-4-5-15(22-14)18(21)19-16-11(2)8-13(20)9-12(16)3/h4-9,20H,1-3H3,(H,19,21)
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n/an/a 46n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at S1P4 receptor in human U2OS cells expressing EDG6-linked GAL4-VP16 transcription factor via TEV protease site/beta-arrestin/TE...


Bioorg Med Chem Lett 21: 3632-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.097
BindingDB Entry DOI: 10.7270/Q2T1540Z
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50356634
PNG
(CHEMBL1914702)
Show SMILES ONC(=O)CCCCCCNC(=O)c1cc(on1)-c1ccc(NC(=O)c2cc(CN=[N+]=[N-])cc(c2)N=[N+]=[N-])cc1
Show InChI InChI=1S/C25H26N10O5/c26-34-29-15-16-11-18(13-20(12-16)31-35-27)24(37)30-19-8-6-17(7-9-19)22-14-21(33-40-22)25(38)28-10-4-2-1-3-5-23(36)32-39/h6-9,11-14,39H,1-5,10,15H2,(H,28,38)(H,30,37)(H,32,36)
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n/an/a 47n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 using fluorophore-conjugated substrate Boc-L-Lys(Ac)-AMC after 60 mins


J Med Chem 54: 4350-64 (2011)


Article DOI: 10.1021/jm2001025
BindingDB Entry DOI: 10.7270/Q2RX9CG0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (Human))
BDBM50344796
PNG
(CHEMBL1779891 | N-(4-(2-amino-2-oxoethoxy)-2,6-dim...)
Show SMILES Cc1cc(OCC(N)=O)cc(C)c1NC(=O)c1ccc(o1)-c1cc(Cl)ccc1Cl
Show InChI InChI=1S/C21H18Cl2N2O4/c1-11-7-14(28-10-19(24)26)8-12(2)20(11)25-21(27)18-6-5-17(29-18)15-9-13(22)3-4-16(15)23/h3-9H,10H2,1-2H3,(H2,24,26)(H,25,27)
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n/an/a 52n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at S1P4 receptor in human U2OS cells expressing EDG6-linked GAL4-VP16 transcription factor via TEV protease site/beta-arrestin/TE...


Bioorg Med Chem Lett 21: 3632-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.097
BindingDB Entry DOI: 10.7270/Q2T1540Z
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (Human))
BDBM50344792
PNG
(5-(2,5-dichlorophenyl)-N-(4-hydroxy-2,6-dimethylph...)
Show SMILES Cc1cc(O)cc(C)c1NC(=O)c1ccc(o1)-c1cc(Cl)ccc1Cl
Show InChI InChI=1S/C19H15Cl2NO3/c1-10-7-13(23)8-11(2)18(10)22-19(24)17-6-5-16(25-17)14-9-12(20)3-4-15(14)21/h3-9,23H,1-2H3,(H,22,24)
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n/an/a 58n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at S1P4 receptor in human U2OS cells expressing EDG6-linked GAL4-VP16 transcription factor via TEV protease site/beta-arrestin/TE...


Bioorg Med Chem Lett 21: 3632-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.097
BindingDB Entry DOI: 10.7270/Q2T1540Z
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2


(Homo sapiens (Human))
BDBM50356638
PNG
(CHEMBL1914704)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1cnn(Cc2ccc(cc2)[N+]([O-])=O)c1
Show InChI InChI=1S/C18H23N5O5/c24-17(5-3-1-2-4-6-18(25)21-26)20-15-11-19-22(13-15)12-14-7-9-16(10-8-14)23(27)28/h7-11,13,26H,1-6,12H2,(H,20,24)(H,21,25)
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n/an/a 59n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3/NCoR2 using fluorophore-conjugated substrate Boc-L-Lys(Ac)-AMC


J Med Chem 54: 4350-64 (2011)


Article DOI: 10.1021/jm2001025
BindingDB Entry DOI: 10.7270/Q2RX9CG0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (Human))
BDBM50352103
PNG
(CHEMBL1824254)
Show SMILES Cc1ccc(C)c(c1)-c1ccc(s1)C(=O)Nc1c(C)cccc1C
Show InChI InChI=1S/C21H21NOS/c1-13-8-9-14(2)17(12-13)18-10-11-19(24-18)21(23)22-20-15(3)6-5-7-16(20)4/h5-12H,1-4H3,(H,22,23)
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n/an/a 59n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human S1P4 receptor expressed in EDG6-bla U2OS cells coexpressing human endothelial differentiation gene 6 linked to GAL4-VP16...


Bioorg Med Chem Lett 21: 5470-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.132
BindingDB Entry DOI: 10.7270/Q2930TH3
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (Human))
BDBM50344794
PNG
(5-(2,5-dichlorophenyl)-N-mesitylfuran-2-carboxamid...)
Show SMILES Cc1cc(C)c(NC(=O)c2ccc(o2)-c2cc(Cl)ccc2Cl)c(C)c1
Show InChI InChI=1S/C20H17Cl2NO2/c1-11-8-12(2)19(13(3)9-11)23-20(24)18-7-6-17(25-18)15-10-14(21)4-5-16(15)22/h4-10H,1-3H3,(H,23,24)
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n/an/a 63n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at S1P4 receptor in human U2OS cells expressing EDG6-linked GAL4-VP16 transcription factor via TEV protease site/beta-arrestin/TE...


Bioorg Med Chem Lett 21: 3632-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.097
BindingDB Entry DOI: 10.7270/Q2T1540Z
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (Human))
BDBM50344807
PNG
(5-(2,5-dimethylphenyl)-N-(2,6-dimethylphenyl)furan...)
Show SMILES Cc1ccc(C)c(c1)-c1ccc(o1)C(=O)Nc1c(C)cccc1C
Show InChI InChI=1S/C21H21NO2/c1-13-8-9-14(2)17(12-13)18-10-11-19(24-18)21(23)22-20-15(3)6-5-7-16(20)4/h5-12H,1-4H3,(H,22,23)
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n/an/a 64n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human S1P4 receptor expressed in EDG6-bla U2OS cells coexpressing human endothelial differentiation gene 6 linked to GAL4-VP16...


Bioorg Med Chem Lett 21: 5470-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.132
BindingDB Entry DOI: 10.7270/Q2930TH3
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (Human))
BDBM50344807
PNG
(5-(2,5-dimethylphenyl)-N-(2,6-dimethylphenyl)furan...)
Show SMILES Cc1ccc(C)c(c1)-c1ccc(o1)C(=O)Nc1c(C)cccc1C
Show InChI InChI=1S/C21H21NO2/c1-13-8-9-14(2)17(12-13)18-10-11-19(24-18)21(23)22-20-15(3)6-5-7-16(20)4/h5-12H,1-4H3,(H,22,23)
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n/an/a 64n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at S1P4 receptor in human U2OS cells expressing EDG6-linked GAL4-VP16 transcription factor via TEV protease site/beta-arrestin/TE...


Bioorg Med Chem Lett 21: 3632-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.097
BindingDB Entry DOI: 10.7270/Q2T1540Z
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM19130
PNG
((2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N-hydroxy-4...)
Show SMILES CC(C=CC(=O)NO)C=C(C)C(=O)c1ccc(cc1)N(C)C |w:8.7,2.1|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-12,22H,1-4H3,(H,18,20)
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n/an/a 68n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 using fluorophore-conjugated substrate Boc-L-Lys(Ac)-AMC after 60 mins


J Med Chem 54: 4350-64 (2011)


Article DOI: 10.1021/jm2001025
BindingDB Entry DOI: 10.7270/Q2RX9CG0
More data for this
Ligand-Target Pair
Histone deacetylase 3/Nuclear receptor corepressor 2


(Homo sapiens (Human))
BDBM50356636
PNG
(CHEMBL1914701)
Show SMILES ONC(=O)CCCCCCNC(=O)c1cc(on1)-c1ccc(cc1)N=[N+]=[N-]
Show InChI InChI=1S/C17H20N6O4/c18-23-20-13-8-6-12(7-9-13)15-11-14(22-27-15)17(25)19-10-4-2-1-3-5-16(24)21-26/h6-9,11,26H,1-5,10H2,(H,19,25)(H,21,24)
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n/an/a 73n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3/NCoR2 using fluorophore-conjugated substrate Boc-L-Lys(Ac)-AMC


J Med Chem 54: 4350-64 (2011)


Article DOI: 10.1021/jm2001025
BindingDB Entry DOI: 10.7270/Q2RX9CG0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (Human))
BDBM50352108
PNG
(CHEMBL1824259)
Show SMILES Cc1ccc(C)c(c1)-c1cccc(c1)C(=O)Nc1c(C)cccc1C
Show InChI InChI=1S/C23H23NO/c1-15-11-12-16(2)21(13-15)19-9-6-10-20(14-19)23(25)24-22-17(3)7-5-8-18(22)4/h5-14H,1-4H3,(H,24,25)
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n/an/a 75n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human S1P4 receptor expressed in EDG6-bla U2OS cells coexpressing human endothelial differentiation gene 6 linked to GAL4-VP16...


Bioorg Med Chem Lett 21: 5470-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.132
BindingDB Entry DOI: 10.7270/Q2930TH3
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50356637
PNG
(CHEMBL1914703)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1cnn(Cc2ccccc2)c1
Show InChI InChI=1S/C18H24N4O3/c23-17(10-6-1-2-7-11-18(24)21-25)20-16-12-19-22(14-16)13-15-8-4-3-5-9-15/h3-5,8-9,12,14,25H,1-2,6-7,10-11,13H2,(H,20,23)(H,21,24)
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n/an/a 76n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC8 using Fluor de Lys as substrate


J Med Chem 54: 4350-64 (2011)


Article DOI: 10.1021/jm2001025
BindingDB Entry DOI: 10.7270/Q2RX9CG0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (Human))
BDBM62407
PNG
(5-(2,5-dichlorophenyl)-N-(2,6-dimethylphenyl)-2-fu...)
Show SMILES Cc1cccc(C)c1NC(=O)c1ccc(o1)-c1cc(Cl)ccc1Cl
Show InChI InChI=1S/C19H15Cl2NO2/c1-11-4-3-5-12(2)18(11)22-19(23)17-9-8-16(24-17)14-10-13(20)6-7-15(14)21/h3-10H,1-2H3,(H,22,23)
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n/an/a 78n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human S1P4 receptor expressed in EDG6-bla U2OS cells coexpressing human endothelial differentiation gene 6 linked to GAL4-VP16...


Bioorg Med Chem Lett 21: 5470-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.132
BindingDB Entry DOI: 10.7270/Q2930TH3
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (Human))
BDBM62407
PNG
(5-(2,5-dichlorophenyl)-N-(2,6-dimethylphenyl)-2-fu...)
Show SMILES Cc1cccc(C)c1NC(=O)c1ccc(o1)-c1cc(Cl)ccc1Cl
Show InChI InChI=1S/C19H15Cl2NO2/c1-11-4-3-5-12(2)18(11)22-19(23)17-9-8-16(24-17)14-10-13(20)6-7-15(14)21/h3-10H,1-2H3,(H,22,23)
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n/an/a 78n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at S1P4 receptor in human U2OS cells expressing EDG6-linked GAL4-VP16 transcription factor via TEV protease site/beta-arrestin/TE...


Bioorg Med Chem Lett 21: 3632-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.097
BindingDB Entry DOI: 10.7270/Q2T1540Z
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (Human))
BDBM50344793
PNG
(5-(2,5-dichlorophenyl)-N-(4-methoxy-2,6-dimethylph...)
Show SMILES COc1cc(C)c(NC(=O)c2ccc(o2)-c2cc(Cl)ccc2Cl)c(C)c1
Show InChI InChI=1S/C20H17Cl2NO3/c1-11-8-14(25-3)9-12(2)19(11)23-20(24)18-7-6-17(26-18)15-10-13(21)4-5-16(15)22/h4-10H,1-3H3,(H,23,24)
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n/an/a 80n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at S1P4 receptor in human U2OS cells expressing EDG6-linked GAL4-VP16 transcription factor via TEV protease site/beta-arrestin/TE...


Bioorg Med Chem Lett 21: 3632-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.097
BindingDB Entry DOI: 10.7270/Q2T1540Z
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50356634
PNG
(CHEMBL1914702)
Show SMILES ONC(=O)CCCCCCNC(=O)c1cc(on1)-c1ccc(NC(=O)c2cc(CN=[N+]=[N-])cc(c2)N=[N+]=[N-])cc1
Show InChI InChI=1S/C25H26N10O5/c26-34-29-15-16-11-18(13-20(12-16)31-35-27)24(37)30-19-8-6-17(7-9-19)22-14-21(33-40-22)25(38)28-10-4-2-1-3-5-23(36)32-39/h6-9,11-14,39H,1-5,10,15H2,(H,28,38)(H,30,37)(H,32,36)
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n/an/a 82n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using fluorophore-conjugated substrate Boc-L-Lys(Ac)-AMC after 60 mins


J Med Chem 54: 4350-64 (2011)


Article DOI: 10.1021/jm2001025
BindingDB Entry DOI: 10.7270/Q2RX9CG0
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50356638
PNG
(CHEMBL1914704)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1cnn(Cc2ccc(cc2)[N+]([O-])=O)c1
Show InChI InChI=1S/C18H23N5O5/c24-17(5-3-1-2-4-6-18(25)21-26)20-15-11-19-22(13-15)12-14-7-9-16(10-8-14)23(27)28/h7-11,13,26H,1-6,12H2,(H,20,24)(H,21,25)
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n/an/a 82n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC8 using Fluor de Lys as substrate


J Med Chem 54: 4350-64 (2011)


Article DOI: 10.1021/jm2001025
BindingDB Entry DOI: 10.7270/Q2RX9CG0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (Human))
BDBM62404
PNG
(5-(2,5-dichlorophenyl)-N-(2,6-diethylphenyl)-2-fur...)
Show SMILES CCc1cccc(CC)c1NC(=O)c1ccc(o1)-c1cc(Cl)ccc1Cl
Show InChI InChI=1S/C21H19Cl2NO2/c1-3-13-6-5-7-14(4-2)20(13)24-21(25)19-11-10-18(26-19)16-12-15(22)8-9-17(16)23/h5-12H,3-4H2,1-2H3,(H,24,25)
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n/an/a 89n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at S1P4 receptor in human U2OS cells expressing EDG6-linked GAL4-VP16 transcription factor via TEV protease site/beta-arrestin/TE...


Bioorg Med Chem Lett 21: 3632-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.097
BindingDB Entry DOI: 10.7270/Q2T1540Z
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50373142
PNG
(CHEMBL428787)
Show SMILES CC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4ccc5ccccc5c4)c3)c2C1 |w:4.3|
Show InChI InChI=1S/C26H28N4O2/c1-26(2,3)20-10-11-23-22(13-20)24(29-32-23)25(31)28-21-14-27-30(16-21)15-17-8-9-18-6-4-5-7-19(18)12-17/h4-9,12,14,16,20H,10-11,13,15H2,1-3H3,(H,28,31)
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n/an/a 90n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis pantothenate synthetase


J Med Chem 51: 1999-2002 (2008)


Article DOI: 10.1021/jm701372r
BindingDB Entry DOI: 10.7270/Q2028SD7
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (Human))
BDBM50344811
PNG
(CHEMBL1779916 | N-(2,6-dimethylphenyl)-5-(3-methyl...)
Show SMILES Cc1ccsc1-c1ccc(o1)C(=O)Nc1c(C)cccc1C
Show InChI InChI=1S/C18H17NO2S/c1-11-5-4-6-12(2)16(11)19-18(20)15-8-7-14(21-15)17-13(3)9-10-22-17/h4-10H,1-3H3,(H,19,20)
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n/an/a 93n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at S1P4 receptor in human U2OS cells expressing EDG6-linked GAL4-VP16 transcription factor via TEV protease site/beta-arrestin/TE...


Bioorg Med Chem Lett 21: 3632-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.097
BindingDB Entry DOI: 10.7270/Q2T1540Z
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (Human))
BDBM50344800
PNG
(CHEMBL1779902 | N-(4-(acetamidomethyl)-2,6-dimethy...)
Show SMILES CC(=O)NCc1cc(C)c(NC(=O)c2ccc(o2)-c2cc(Cl)ccc2Cl)c(C)c1
Show InChI InChI=1S/C22H20Cl2N2O3/c1-12-8-15(11-25-14(3)27)9-13(2)21(12)26-22(28)20-7-6-19(29-20)17-10-16(23)4-5-18(17)24/h4-10H,11H2,1-3H3,(H,25,27)(H,26,28)
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n/an/a 94n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at S1P4 receptor in human U2OS cells expressing EDG6-linked GAL4-VP16 transcription factor via TEV protease site/beta-arrestin/TE...


Bioorg Med Chem Lett 21: 3632-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.097
BindingDB Entry DOI: 10.7270/Q2T1540Z
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50373146
PNG
(CHEMBL408197)
Show SMILES CC(C)(C)C1CCc2onc(C(=O)Nc3cnn(Cc4ccccc4)c3)c2C1 |w:4.3|
Show InChI InChI=1S/C22H26N4O2/c1-22(2,3)16-9-10-19-18(11-16)20(25-28-19)21(27)24-17-12-23-26(14-17)13-15-7-5-4-6-8-15/h4-8,12,14,16H,9-11,13H2,1-3H3,(H,24,27)
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n/an/a 97n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis pantothenate synthetase


J Med Chem 51: 1999-2002 (2008)


Article DOI: 10.1021/jm701372r
BindingDB Entry DOI: 10.7270/Q2028SD7
More data for this
Ligand-Target Pair
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