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Compile Data Set for Download or QSAR

Found 110 hits with Last Name = 'acs' and Initial = 'g'   
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
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50052442
PNG
((4-Hydroxy-3-methoxy-phenyl)-acetic acid (2R,3S,3a...)
Show SMILES COc1cc(CC(=O)OCC2=C[C@H]3[C@H]4O[C@]5(Cc6ccccc6)O[C@]4(C[C@@H](C)[C@]3(O5)[C@@H]3C=C(C)C(=O)[C@@]3(O)C2)C(C)=C)ccc1O
Show InChI InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35-,36-,37-/m1/s1
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Article
23n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-RTX binding from vanilloid receptor


Bioorg Med Chem Lett 5: 1331-1334 (1995)


Article DOI: 10.1016/0960-894X(95)00217-H
BindingDB Entry DOI: 10.7270/Q2CJ8DFC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50284628
PNG
(13-benzyl-6-hydroxy-8-[4-hydroxy-3-methoxyanilino(...)
Show SMILES COc1cc(NC(=S)NCC2=C[C@H]3[C@H]4OC5(Cc6ccccc6)O[C@]4(C[C@@H](C)[C@]3(O5)[C@@H]3C=C(C)C(=O)[C@@]3(O)C2)C(C)=C)ccc1O
Show InChI InChI=1S/C36H40N2O7S/c1-20(2)34-16-22(4)36-26(31(34)43-35(44-34,45-36)18-23-9-7-6-8-10-23)14-24(17-33(41)29(36)13-21(3)30(33)40)19-37-32(46)38-25-11-12-27(39)28(15-25)42-5/h6-15,22,26,29,31,39,41H,1,16-19H2,2-5H3,(H2,37,38,46)/t22-,26+,29-,31-,33-,34-,35?,36-/m1/s1
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66n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-RTX binding from vanilloid receptor


Bioorg Med Chem Lett 5: 1331-1334 (1995)


Article DOI: 10.1016/0960-894X(95)00217-H
BindingDB Entry DOI: 10.7270/Q2CJ8DFC
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50284629
PNG
(13-benzyl-6-hydroxy-8-[4-hydroxy-3-methoxybenzylam...)
Show SMILES COc1cc(CNC(=S)NCC2=C[C@H]3[C@H]4OC5(Cc6ccccc6)O[C@]4(C[C@@H](C)[C@]3(O5)[C@@H]3C=C(C)C(=O)[C@@]3(O)C2)C(C)=C)ccc1O
Show InChI InChI=1S/C37H42N2O7S/c1-21(2)35-16-23(4)37-27(32(35)44-36(45-35,46-37)18-24-9-7-6-8-10-24)14-26(17-34(42)30(37)13-22(3)31(34)41)20-39-33(47)38-19-25-11-12-28(40)29(15-25)43-5/h6-15,23,27,30,32,40,42H,1,16-20H2,2-5H3,(H2,38,39,47)/t23-,27+,30-,32-,34-,35-,36?,37-/m1/s1
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149n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-RTX binding from vanilloid receptor


Bioorg Med Chem Lett 5: 1331-1334 (1995)


Article DOI: 10.1016/0960-894X(95)00217-H
BindingDB Entry DOI: 10.7270/Q2CJ8DFC
More data for this
Ligand-Target Pair
Histone deacetylase


(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
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 0.800n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 by in vitro deacetylation assay


Nat Chem Biol 6: 25-33 (2009)


Article DOI: 10.1038/nchembio.275
BindingDB Entry DOI: 10.7270/Q2FF3SKD
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
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 3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 by in vitro deacetylation assay


Nat Chem Biol 6: 25-33 (2009)


Article DOI: 10.1038/nchembio.275
BindingDB Entry DOI: 10.7270/Q2FF3SKD
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


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



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 by in vitro deacetylation assay


Nat Chem Biol 6: 25-33 (2009)


Article DOI: 10.1038/nchembio.275
BindingDB Entry DOI: 10.7270/Q2FF3SKD
More data for this
Ligand-Target Pair
Histone deacetylase 1/3/5/8


(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
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 6n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HDAC5 by in vitro deacetylation assay


Nat Chem Biol 6: 25-33 (2009)


Article DOI: 10.1038/nchembio.275
BindingDB Entry DOI: 10.7270/Q2FF3SKD
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
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 8n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HDAC10 by in vitro deacetylation assay


Nat Chem Biol 6: 25-33 (2009)


Article DOI: 10.1038/nchembio.275
BindingDB Entry DOI: 10.7270/Q2FF3SKD
More data for this
Ligand-Target Pair
Histone deacetylase 4


(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
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 8n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HDAC4 by in vitro deacetylation assay


Nat Chem Biol 6: 25-33 (2009)


Article DOI: 10.1038/nchembio.275
BindingDB Entry DOI: 10.7270/Q2FF3SKD
More data for this
Ligand-Target Pair
Histone deacetylase


(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 9n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 by in vitro deacetylation assay


Nat Chem Biol 6: 25-33 (2009)


Article DOI: 10.1038/nchembio.275
BindingDB Entry DOI: 10.7270/Q2FF3SKD
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human))
BDBM50328678
PNG
(6-(1,3-Dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-hexa...)
Show SMILES ONC(=O)CCCCCN1C(=O)c2cccc3cccc(C1=O)c23
Show InChI InChI=1S/C18H18N2O4/c21-15(19-24)10-2-1-3-11-20-17(22)13-8-4-6-12-7-5-9-14(16(12)13)18(20)23/h4-9,24H,1-3,10-11H2,(H,19,21)
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n/an/a 10n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 by in vitro deacetylation assay


Nat Chem Biol 6: 25-33 (2009)


Article DOI: 10.1038/nchembio.275
BindingDB Entry DOI: 10.7270/Q2FF3SKD
More data for this
Ligand-Target Pair
Histone deacetylase


(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
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 10n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HDAC2 by in vitro deacetylation assay


Nat Chem Biol 6: 25-33 (2009)


Article DOI: 10.1038/nchembio.275
BindingDB Entry DOI: 10.7270/Q2FF3SKD
More data for this
Ligand-Target Pair
Histone deacetylase


(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
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



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HDAC9 by in vitro deacetylation assay


Nat Chem Biol 6: 25-33 (2009)


Article DOI: 10.1038/nchembio.275
BindingDB Entry DOI: 10.7270/Q2FF3SKD
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM50328678
PNG
(6-(1,3-Dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-hexa...)
Show SMILES ONC(=O)CCCCCN1C(=O)c2cccc3cccc(C1=O)c23
Show InChI InChI=1S/C18H18N2O4/c21-15(19-24)10-2-1-3-11-20-17(22)13-8-4-6-12-7-5-9-14(16(12)13)18(20)23/h4-9,24H,1-3,10-11H2,(H,19,21)
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n/an/a 100n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 by in vitro deacetylation assay


Nat Chem Biol 6: 25-33 (2009)


Article DOI: 10.1038/nchembio.275
BindingDB Entry DOI: 10.7270/Q2FF3SKD
More data for this
Ligand-Target Pair
Histone deacetylase 8


(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
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 100n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 by in vitro deacetylation assay


Nat Chem Biol 6: 25-33 (2009)


Article DOI: 10.1038/nchembio.275
BindingDB Entry DOI: 10.7270/Q2FF3SKD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 3/NCoR1


(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 200n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 by in vitro deacetylation assay


Nat Chem Biol 6: 25-33 (2009)


Article DOI: 10.1038/nchembio.275
BindingDB Entry DOI: 10.7270/Q2FF3SKD
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM50328678
PNG
(6-(1,3-Dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-hexa...)
Show SMILES ONC(=O)CCCCCN1C(=O)c2cccc3cccc(C1=O)c23
Show InChI InChI=1S/C18H18N2O4/c21-15(19-24)10-2-1-3-11-20-17(22)13-8-4-6-12-7-5-9-14(16(12)13)18(20)23/h4-9,24H,1-3,10-11H2,(H,19,21)
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n/an/a 200n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 by in vitro deacetylation assay


Nat Chem Biol 6: 25-33 (2009)


Article DOI: 10.1038/nchembio.275
BindingDB Entry DOI: 10.7270/Q2FF3SKD
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 200n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 by in vitro deacetylation assay


Nat Chem Biol 6: 25-33 (2009)


Article DOI: 10.1038/nchembio.275
BindingDB Entry DOI: 10.7270/Q2FF3SKD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 7 (HDAC7)


(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
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 200n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HDAC7 by in vitro deacetylation assay


Nat Chem Biol 6: 25-33 (2009)


Article DOI: 10.1038/nchembio.275
BindingDB Entry DOI: 10.7270/Q2FF3SKD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone Deacetylase 10 (HDAC10)


(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 200n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HDAC10 by in vitro deacetylation assay


Nat Chem Biol 6: 25-33 (2009)


Article DOI: 10.1038/nchembio.275
BindingDB Entry DOI: 10.7270/Q2FF3SKD
More data for this
Ligand-Target Pair
Histone deacetylase


(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 200n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HDAC9 by in vitro deacetylation assay


Nat Chem Biol 6: 25-33 (2009)


Article DOI: 10.1038/nchembio.275
BindingDB Entry DOI: 10.7270/Q2FF3SKD
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50328678
PNG
(6-(1,3-Dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-hexa...)
Show SMILES ONC(=O)CCCCCN1C(=O)c2cccc3cccc(C1=O)c23
Show InChI InChI=1S/C18H18N2O4/c21-15(19-24)10-2-1-3-11-20-17(22)13-8-4-6-12-7-5-9-14(16(12)13)18(20)23/h4-9,24H,1-3,10-11H2,(H,19,21)
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n/an/a 300n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HDAC4 by in vitro deacetylation assay


Nat Chem Biol 6: 25-33 (2009)


Article DOI: 10.1038/nchembio.275
BindingDB Entry DOI: 10.7270/Q2FF3SKD
More data for this
Ligand-Target Pair
Histone deacetylase 4


(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 300n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HDAC4 by in vitro deacetylation assay


Nat Chem Biol 6: 25-33 (2009)


Article DOI: 10.1038/nchembio.275
BindingDB Entry DOI: 10.7270/Q2FF3SKD
More data for this
Ligand-Target Pair
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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n/an/a 300n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 by in vitro deacetylation assay


Nat Chem Biol 6: 25-33 (2009)


Article DOI: 10.1038/nchembio.275
BindingDB Entry DOI: 10.7270/Q2FF3SKD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 1


(Homo sapiens (human))
BDBM19410
PNG
(CHEMBL27759 | MS-275 | US9265734, MS-275 | benzami...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
Show InChI InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26)
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n/an/a 300n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 by in vitro deacetylation assay


Nat Chem Biol 6: 25-33 (2009)


Article DOI: 10.1038/nchembio.275
BindingDB Entry DOI: 10.7270/Q2FF3SKD
More data for this
Ligand-Target Pair
Histone deacetylase 1/3/5/8


(Homo sapiens (Human))
BDBM50328678
PNG
(6-(1,3-Dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-hexa...)
Show SMILES ONC(=O)CCCCCN1C(=O)c2cccc3cccc(C1=O)c23
Show InChI InChI=1S/C18H18N2O4/c21-15(19-24)10-2-1-3-11-20-17(22)13-8-4-6-12-7-5-9-14(16(12)13)18(20)23/h4-9,24H,1-3,10-11H2,(H,19,21)
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n/an/a 300n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HDAC5 by in vitro deacetylation assay


Nat Chem Biol 6: 25-33 (2009)


Article DOI: 10.1038/nchembio.275
BindingDB Entry DOI: 10.7270/Q2FF3SKD
More data for this
Ligand-Target Pair
Histone Deacetylase 10 (HDAC10)


(Homo sapiens (human))
BDBM50328678
PNG
(6-(1,3-Dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-hexa...)
Show SMILES ONC(=O)CCCCCN1C(=O)c2cccc3cccc(C1=O)c23
Show InChI InChI=1S/C18H18N2O4/c21-15(19-24)10-2-1-3-11-20-17(22)13-8-4-6-12-7-5-9-14(16(12)13)18(20)23/h4-9,24H,1-3,10-11H2,(H,19,21)
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n/an/a 300n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HDAC10 by in vitro deacetylation assay


Nat Chem Biol 6: 25-33 (2009)


Article DOI: 10.1038/nchembio.275
BindingDB Entry DOI: 10.7270/Q2FF3SKD
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (human))
BDBM50328678
PNG
(6-(1,3-Dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-hexa...)
Show SMILES ONC(=O)CCCCCN1C(=O)c2cccc3cccc(C1=O)c23
Show InChI InChI=1S/C18H18N2O4/c21-15(19-24)10-2-1-3-11-20-17(22)13-8-4-6-12-7-5-9-14(16(12)13)18(20)23/h4-9,24H,1-3,10-11H2,(H,19,21)
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n/an/a 300n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 by in vitro deacetylation assay


Nat Chem Biol 6: 25-33 (2009)


Article DOI: 10.1038/nchembio.275
BindingDB Entry DOI: 10.7270/Q2FF3SKD
More data for this
Ligand-Target Pair
Histone deacetylase


(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 400n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HDAC2 by in vitro deacetylation assay


Nat Chem Biol 6: 25-33 (2009)


Article DOI: 10.1038/nchembio.275
BindingDB Entry DOI: 10.7270/Q2FF3SKD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 1/3/5/8


(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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n/an/a 400n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HDAC5 by in vitro deacetylation assay


Nat Chem Biol 6: 25-33 (2009)


Article DOI: 10.1038/nchembio.275
BindingDB Entry DOI: 10.7270/Q2FF3SKD
More data for this
Ligand-Target Pair
Histone deacetylase 7 (HDAC7)


(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 500n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HDAC7 by in vitro deacetylation assay


Nat Chem Biol 6: 25-33 (2009)


Article DOI: 10.1038/nchembio.275
BindingDB Entry DOI: 10.7270/Q2FF3SKD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase


(Homo sapiens (human))
BDBM19410
PNG
(CHEMBL27759 | MS-275 | US9265734, MS-275 | benzami...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
Show InChI InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26)
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n/an/a 500n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HDAC2 by in vitro deacetylation assay


Nat Chem Biol 6: 25-33 (2009)


Article DOI: 10.1038/nchembio.275
BindingDB Entry DOI: 10.7270/Q2FF3SKD
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM19410
PNG
(CHEMBL27759 | MS-275 | US9265734, MS-275 | benzami...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
Show InChI InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26)
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n/an/a 600n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 by in vitro deacetylation assay


Nat Chem Biol 6: 25-33 (2009)


Article DOI: 10.1038/nchembio.275
BindingDB Entry DOI: 10.7270/Q2FF3SKD
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human))
BDBM50328678
PNG
(6-(1,3-Dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-hexa...)
Show SMILES ONC(=O)CCCCCN1C(=O)c2cccc3cccc(C1=O)c23
Show InChI InChI=1S/C18H18N2O4/c21-15(19-24)10-2-1-3-11-20-17(22)13-8-4-6-12-7-5-9-14(16(12)13)18(20)23/h4-9,24H,1-3,10-11H2,(H,19,21)
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n/an/a 700n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HDAC2 by in vitro deacetylation assay


Nat Chem Biol 6: 25-33 (2009)


Article DOI: 10.1038/nchembio.275
BindingDB Entry DOI: 10.7270/Q2FF3SKD
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50328678
PNG
(6-(1,3-Dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-hexa...)
Show SMILES ONC(=O)CCCCCN1C(=O)c2cccc3cccc(C1=O)c23
Show InChI InChI=1S/C18H18N2O4/c21-15(19-24)10-2-1-3-11-20-17(22)13-8-4-6-12-7-5-9-14(16(12)13)18(20)23/h4-9,24H,1-3,10-11H2,(H,19,21)
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n/an/a 700n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HDAC9 by in vitro deacetylation assay


Nat Chem Biol 6: 25-33 (2009)


Article DOI: 10.1038/nchembio.275
BindingDB Entry DOI: 10.7270/Q2FF3SKD
More data for this
Ligand-Target Pair
Histone deacetylase 1/3/5/8


(Homo sapiens (Human))
BDBM19410
PNG
(CHEMBL27759 | MS-275 | US9265734, MS-275 | benzami...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
Show InChI InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26)
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n/an/a 1.40E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HDAC5 by in vitro deacetylation assay


Nat Chem Biol 6: 25-33 (2009)


Article DOI: 10.1038/nchembio.275
BindingDB Entry DOI: 10.7270/Q2FF3SKD
More data for this
Ligand-Target Pair
Histone deacetylase 7 (HDAC7)


(Homo sapiens (human))
BDBM50328678
PNG
(6-(1,3-Dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-hexa...)
Show SMILES ONC(=O)CCCCCN1C(=O)c2cccc3cccc(C1=O)c23
Show InChI InChI=1S/C18H18N2O4/c21-15(19-24)10-2-1-3-11-20-17(22)13-8-4-6-12-7-5-9-14(16(12)13)18(20)23/h4-9,24H,1-3,10-11H2,(H,19,21)
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n/an/a 2.10E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HDAC7 by in vitro deacetylation assay


Nat Chem Biol 6: 25-33 (2009)


Article DOI: 10.1038/nchembio.275
BindingDB Entry DOI: 10.7270/Q2FF3SKD
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (human))
BDBM19410
PNG
(CHEMBL27759 | MS-275 | US9265734, MS-275 | benzami...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
Show InChI InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26)
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n/an/a 3.20E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 by in vitro deacetylation assay


Nat Chem Biol 6: 25-33 (2009)


Article DOI: 10.1038/nchembio.275
BindingDB Entry DOI: 10.7270/Q2FF3SKD
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 6


(Homo sapiens)
BDBM50434536
PNG
(CHEMBL2386186)
Show SMILES Ic1ccc(cc1)[B-]1([NH2+]CCO1)c1ccccc1
Show InChI InChI=1S/C14H15BINO/c16-14-8-6-13(7-9-14)15(17-10-11-18-15)12-4-2-1-3-5-12/h1-9H,10-11,17H2
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n/an/a 5.20E+3n/an/an/an/an/an/a



University of Bern

Curated by ChEMBL


Assay Description
Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Cd2+ influx after 5 mins by FLIPR assay


Bioorg Med Chem 21: 3202-13 (2013)


Article DOI: 10.1016/j.bmc.2013.03.037
BindingDB Entry DOI: 10.7270/Q2KK9D6T
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 6


(Homo sapiens)
BDBM50434536
PNG
(CHEMBL2386186)
Show SMILES Ic1ccc(cc1)[B-]1([NH2+]CCO1)c1ccccc1
Show InChI InChI=1S/C14H15BINO/c16-14-8-6-13(7-9-14)15(17-10-11-18-15)12-4-2-1-3-5-12/h1-9H,10-11,17H2
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n/an/a 5.40E+3n/an/an/an/an/an/a



University of Bern

Curated by ChEMBL


Assay Description
Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Ca2+ influx after 5 mins by FLIPR assay


Bioorg Med Chem 21: 3202-13 (2013)


Article DOI: 10.1016/j.bmc.2013.03.037
BindingDB Entry DOI: 10.7270/Q2KK9D6T
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 6


(Homo sapiens)
BDBM50434538
PNG
(CHEMBL2386184)
Show SMILES OB(c1ccccc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C12H10BClO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,15H
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n/an/a 9.70E+3n/an/an/an/an/an/a



University of Bern

Curated by ChEMBL


Assay Description
Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Ca2+ influx after 5 mins by FLIPR assay


Bioorg Med Chem 21: 3202-13 (2013)


Article DOI: 10.1016/j.bmc.2013.03.037
BindingDB Entry DOI: 10.7270/Q2KK9D6T
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 6


(Homo sapiens)
BDBM50434537
PNG
(CHEMBL2386185)
Show SMILES Brc1ccc(cc1)[B-]1([NH2+]CCO1)c1ccccc1
Show InChI InChI=1S/C14H15BBrNO/c16-14-8-6-13(7-9-14)15(17-10-11-18-15)12-4-2-1-3-5-12/h1-9H,10-11,17H2
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n/an/a 9.80E+3n/an/an/an/an/an/a



University of Bern

Curated by ChEMBL


Assay Description
Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Cd2+ influx after 5 mins by FLIPR assay


Bioorg Med Chem 21: 3202-13 (2013)


Article DOI: 10.1016/j.bmc.2013.03.037
BindingDB Entry DOI: 10.7270/Q2KK9D6T
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 6


(Homo sapiens)
BDBM50434539
PNG
(CHEMBL2386183)
Show SMILES Cc1ccc(s1)[B-]1([NH2+]CCO1)c1ccccc1
Show InChI InChI=1S/C13H16BNOS/c1-11-7-8-13(17-11)14(15-9-10-16-14)12-5-3-2-4-6-12/h2-8H,9-10,15H2,1H3
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n/an/a 1.00E+4n/an/an/an/an/an/a



University of Bern

Curated by ChEMBL


Assay Description
Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Cd2+ influx after 5 mins by FLIPR assay


Bioorg Med Chem 21: 3202-13 (2013)


Article DOI: 10.1016/j.bmc.2013.03.037
BindingDB Entry DOI: 10.7270/Q2KK9D6T
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 6


(Homo sapiens)
BDBM50434550
PNG
(CHEMBL2386171)
Show SMILES OB(c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C14H9BF6O/c16-13(17,18)9-1-5-11(6-2-9)15(22)12-7-3-10(4-8-12)14(19,20)21/h1-8,22H
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n/an/a 1.08E+4n/an/an/an/an/an/a



University of Bern

Curated by ChEMBL


Assay Description
Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Ca2+ influx after 5 mins by FLIPR assay


Bioorg Med Chem 21: 3202-13 (2013)


Article DOI: 10.1016/j.bmc.2013.03.037
BindingDB Entry DOI: 10.7270/Q2KK9D6T
More data for this
Ligand-Target Pair
Histone Deacetylase 10 (HDAC10)


(Homo sapiens (human))
BDBM19410
PNG
(CHEMBL27759 | MS-275 | US9265734, MS-275 | benzami...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
Show InChI InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26)
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n/an/a 1.11E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of HDAC10 by in vitro deacetylation assay


Nat Chem Biol 6: 25-33 (2009)


Article DOI: 10.1038/nchembio.275
BindingDB Entry DOI: 10.7270/Q2FF3SKD
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 6


(Homo sapiens)
BDBM50434550
PNG
(CHEMBL2386171)
Show SMILES OB(c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C14H9BF6O/c16-13(17,18)9-1-5-11(6-2-9)15(22)12-7-3-10(4-8-12)14(19,20)21/h1-8,22H
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n/an/a 1.12E+4n/an/an/an/an/an/a



University of Bern

Curated by ChEMBL


Assay Description
Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Cd2+ influx after 5 mins by FLIPR assay


Bioorg Med Chem 21: 3202-13 (2013)


Article DOI: 10.1016/j.bmc.2013.03.037
BindingDB Entry DOI: 10.7270/Q2KK9D6T
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 6


(Homo sapiens)
BDBM50434535
PNG
(CHEMBL2386187)
Show SMILES OB(c1ccccc1)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C13H10BF3O/c15-13(16,17)10-6-8-12(9-7-10)14(18)11-4-2-1-3-5-11/h1-9,18H
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n/an/a 1.13E+4n/an/an/an/an/an/a



University of Bern

Curated by ChEMBL


Assay Description
Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Ca2+ influx after 5 mins by FLIPR assay


Bioorg Med Chem 21: 3202-13 (2013)


Article DOI: 10.1016/j.bmc.2013.03.037
BindingDB Entry DOI: 10.7270/Q2KK9D6T
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 6


(Homo sapiens)
BDBM50434538
PNG
(CHEMBL2386184)
Show SMILES OB(c1ccccc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C12H10BClO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,15H
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n/an/a 1.20E+4n/an/an/an/an/an/a



University of Bern

Curated by ChEMBL


Assay Description
Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Cd2+ influx after 5 mins by FLIPR assay


Bioorg Med Chem 21: 3202-13 (2013)


Article DOI: 10.1016/j.bmc.2013.03.037
BindingDB Entry DOI: 10.7270/Q2KK9D6T
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 6


(Homo sapiens)
BDBM50434541
PNG
(CHEMBL2386180)
Show SMILES CCCCc1ccc(cc1)[B-]1([NH2+]CCO1)c1ccccc1
Show InChI InChI=1S/C18H24BNO/c1-2-3-7-16-10-12-18(13-11-16)19(20-14-15-21-19)17-8-5-4-6-9-17/h4-6,8-13H,2-3,7,14-15,20H2,1H3
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n/an/a 1.21E+4n/an/an/an/an/an/a



University of Bern

Curated by ChEMBL


Assay Description
Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Cd2+ influx after 5 mins by FLIPR assay


Bioorg Med Chem 21: 3202-13 (2013)


Article DOI: 10.1016/j.bmc.2013.03.037
BindingDB Entry DOI: 10.7270/Q2KK9D6T
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 6


(Homo sapiens)
BDBM50434539
PNG
(CHEMBL2386183)
Show SMILES Cc1ccc(s1)[B-]1([NH2+]CCO1)c1ccccc1
Show InChI InChI=1S/C13H16BNOS/c1-11-7-8-13(17-11)14(15-9-10-16-14)12-5-3-2-4-6-12/h2-8H,9-10,15H2,1H3
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n/an/a 1.23E+4n/an/an/an/an/an/a



University of Bern

Curated by ChEMBL


Assay Description
Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Ca2+ influx after 5 mins by FLIPR assay


Bioorg Med Chem 21: 3202-13 (2013)


Article DOI: 10.1016/j.bmc.2013.03.037
BindingDB Entry DOI: 10.7270/Q2KK9D6T
More data for this
Ligand-Target Pair
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