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Compile Data Set for Download or QSAR

Found 847 hits with Last Name = 'pisano' 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
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50392279
PNG
(CHEMBL2153647)
Show SMILES [#8]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](=O)-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-c1cccc(c1)\[#7]=[#6]-1/[#7]-[#6]-[#6]-[#6]-[#7]-1)-[#7]-[#6](=O)-[#8]-[#6]-c1ccc(cc1)-[#6](-[#8])=O |r|
Show InChI InChI=1S/C28H34N6O7/c35-24(10-9-23(26(38)39)32-28(40)41-18-19-5-7-20(8-6-19)25(36)37)34-15-13-33(14-16-34)22-4-1-3-21(17-22)31-27-29-11-2-12-30-27/h1,3-8,17,23H,2,9-16,18H2,(H,32,40)(H,36,37)(H,38,39)(H2,29,30,31)/t23-/m0/s1
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n/an/a 0.0820n/an/an/an/an/an/a



sigma-tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from integrin alpha5beta3 after 3 hrs by gamma counter


Bioorg Med Chem Lett 22: 6509-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.061
BindingDB Entry DOI: 10.7270/Q2GM88DW
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50237601
PNG
(CHEMBL411941 | CycloRGDfV | [(2S,5R,8S,11S)-5-Benz...)
Show SMILES [#6]-[#6](-[#6])-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6]-1=O |r|
Show InChI InChI=1S/C26H38N8O7/c1-14(2)21-25(41)32-16(9-6-10-29-26(27)28)22(38)30-13-19(35)31-18(12-20(36)37)23(39)33-17(24(40)34-21)11-15-7-4-3-5-8-15/h3-5,7-8,14,16-18,21H,6,9-13H2,1-2H3,(H,30,38)(H,31,35)(H,32,41)(H,33,39)(H,34,40)(H,36,37)(H4,27,28,29)/t16-,17+,18-,21-/m0/s1
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n/an/a 0.110n/an/an/an/an/an/a



Universit£ di Parma

Curated by ChEMBL


Assay Description
Displacement of [125I]-echistatin from alpha-v-beta-5 integrin receptor


J Med Chem 48: 7675-87 (2005)


Article DOI: 10.1021/jm050698x
BindingDB Entry DOI: 10.7270/Q2GX4CBT
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50237601
PNG
(CHEMBL411941 | CycloRGDfV | [(2S,5R,8S,11S)-5-Benz...)
Show SMILES [#6]-[#6](-[#6])-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6]-1=O |r|
Show InChI InChI=1S/C26H38N8O7/c1-14(2)21-25(41)32-16(9-6-10-29-26(27)28)22(38)30-13-19(35)31-18(12-20(36)37)23(39)33-17(24(40)34-21)11-15-7-4-3-5-8-15/h3-5,7-8,14,16-18,21H,6,9-13H2,1-2H3,(H,30,38)(H,31,35)(H,32,41)(H,33,39)(H,34,40)(H,36,37)(H4,27,28,29)/t16-,17+,18-,21-/m0/s1
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n/an/a 0.110n/an/an/an/an/an/a



Istituto di Ricerche Chimiche e Biochimiche G. Ronzoni

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from AlphaVbeta5 integrin receptor


J Med Chem 49: 1808-17 (2006)


Article DOI: 10.1021/jm0511334
BindingDB Entry DOI: 10.7270/Q2G160FD
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50235980
PNG
(2-((2S,5R,8S,11S)-5-benzyl-11-(3-guanidinopropyl)-...)
Show SMILES [#6]-[#6](-[#6])-[#6@@H]-1-[#7](-[#6])-[#6](=O)-[#6@@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6]-1=O |r|
Show InChI InChI=1S/C27H40N8O7/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30)/t17-,18-,19+,22-/m0/s1
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n/an/a 0.130n/an/an/an/an/an/a



Istituto di Ricerche Chimiche e Biochimiche G. Ronzoni

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from AlphaVbeta5 integrin receptor


J Med Chem 49: 1808-17 (2006)


Article DOI: 10.1021/jm0511334
BindingDB Entry DOI: 10.7270/Q2G160FD
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50235980
PNG
(2-((2S,5R,8S,11S)-5-benzyl-11-(3-guanidinopropyl)-...)
Show SMILES [#6]-[#6](-[#6])-[#6@@H]-1-[#7](-[#6])-[#6](=O)-[#6@@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6]-1=O |r|
Show InChI InChI=1S/C27H40N8O7/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30)/t17-,18-,19+,22-/m0/s1
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n/an/a 0.130n/an/an/an/an/an/a



Universit£ di Parma

Curated by ChEMBL


Assay Description
Displacement of [125I]-echistatin from alpha-v-beta-5 integrin receptor


J Med Chem 48: 7675-87 (2005)


Article DOI: 10.1021/jm050698x
BindingDB Entry DOI: 10.7270/Q2GX4CBT
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50308730
PNG
(4-((2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6]-1=O |r|
Show InChI InChI=1S/C27H38N8O9/c28-27(29)30-11-5-9-16-23(41)31-14-20(36)32-19(13-22(39)40)26(44)35-18(12-15-6-2-1-3-7-15)25(43)34-17(24(42)33-16)8-4-10-21(37)38/h1-3,6-7,16-19H,4-5,8-14H2,(H,31,41)(H,32,36)(H,33,42)(H,34,43)(H,35,44)(H,37,38)(H,39,40)(H4,28,29,30)/t16-,17-,18+,19-/m0/s1
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n/an/a 0.170n/an/an/an/an/an/a



Istituto di Ricerche Chimiche e Biochimiche G.Ronzoni

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from integrin alphaVbeta5 receptor after 3 hrs by gamma counting


Bioorg Med Chem 18: 64-72 (2010)


Article DOI: 10.1016/j.bmc.2009.11.019
BindingDB Entry DOI: 10.7270/Q2FF3SG2
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50308728
PNG
(1-(4-((5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6](-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6]-1=O)-c1ccc(-[#6]-[#7]-[#6](=O)-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6](-[#8])=O)cc1 |r|
Show InChI InChI=1S/C38H51N9O13/c39-38(40)41-12-4-7-26-34(54)43-20-29(48)44-28(18-31(50)51)35(55)46-27(17-23-5-2-1-3-6-23)36(56)47-33(37(57)45-26)25-10-8-24(9-11-25)19-42-30(49)21-59-15-13-58-14-16-60-22-32(52)53/h1-3,5-6,8-11,26-28,33H,4,7,12-22H2,(H,42,49)(H,43,54)(H,44,48)(H,45,57)(H,46,55)(H,47,56)(H,50,51)(H,52,53)(H4,39,40,41)/t26-,27+,28-,33?/m0/s1
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n/an/a 0.350n/an/an/an/an/an/a



Istituto di Ricerche Chimiche e Biochimiche G.Ronzoni

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from integrin alphaVbeta5 receptor after 3 hrs by gamma counting


Bioorg Med Chem 18: 64-72 (2010)


Article DOI: 10.1016/j.bmc.2009.11.019
BindingDB Entry DOI: 10.7270/Q2FF3SG2
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50308726
PNG
(2-[(2S,5R,8S,11S)-5-benzyl-11-(3-carbamimidamidopr...)
Show SMILES [#6]-[#6][C@@]1([#8])[#6](=O)-[#8]-[#6]-c2c1cc1-c3nc4ccccc4c(\[#6]=[#7]/[#8]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6@@H]-4-[#7]-[#6](=O)-[#6@@H](-[#6]-c5ccccc5)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6]-4=O)c3-[#6]-n1c2=O |r|
Show InChI InChI=1S/C50H58N12O13/c1-2-50(73)32-21-38-42-30(25-62(38)47(71)31(32)26-74-48(50)72)29(28-12-6-7-13-33(28)58-42)23-56-75-19-18-53-39(63)16-8-14-35-44(68)59-34(15-9-17-54-49(51)52)43(67)55-24-40(64)57-37(22-41(65)66)46(70)61-36(45(69)60-35)20-27-10-4-3-5-11-27/h3-7,10-13,21,23,34-37,73H,2,8-9,14-20,22,24-26H2,1H3,(H,53,63)(H,55,67)(H,57,64)(H,59,68)(H,60,69)(H,61,70)(H,65,66)(H4,51,52,54)/b56-23-/t34-,35-,36+,37-,50-/m0/s1
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n/an/a 0.370n/an/an/an/an/an/a



Istituto di Ricerche Chimiche e Biochimiche G.Ronzoni

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from integrin alphaVbeta5 receptor after 3 hrs by gamma counting


Bioorg Med Chem 18: 64-72 (2010)


Article DOI: 10.1016/j.bmc.2009.11.019
BindingDB Entry DOI: 10.7270/Q2FF3SG2
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 0.400n/an/an/an/an/an/a



R&D Sigma-Tau SpA

Curated by ChEMBL


Assay Description
Inhibition of human HDAC6


Bioorg Med Chem Lett 19: 2346-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.029
BindingDB Entry DOI: 10.7270/Q2154GX2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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 0.420n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human HDAC6 by fluorimetric assay


J Med Chem 53: 8387-8399 (2010)


Article DOI: 10.1021/jm101092u
BindingDB Entry DOI: 10.7270/Q28G8KZJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50177887
PNG
(CHEMBL269913 | CHEMBL556402 | c-[-Arg-Gly-Asp-Acpc...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6@H](-[#6]-2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6]-1=O
Show InChI InChI=1S/C18H29N7O6/c19-18(20)21-5-1-2-11-16(30)22-8-13(26)24-12(7-14(27)28)17(31)23-10-4-3-9(6-10)15(29)25-11/h9-12H,1-8H2,(H,22,30)(H,23,31)(H,24,26)(H,25,29)(H,27,28)(H4,19,20,21)/t9-,10-,11+,12+/m1/s1
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n/an/a 0.590n/an/an/an/an/an/a



Universit£ di Parma

Curated by ChEMBL


Assay Description
Displacement of [125I]-echistatin from alpha-v-beta-5 integrin receptor


J Med Chem 48: 7675-87 (2005)


Article DOI: 10.1021/jm050698x
BindingDB Entry DOI: 10.7270/Q2GX4CBT
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50308726
PNG
(2-[(2S,5R,8S,11S)-5-benzyl-11-(3-carbamimidamidopr...)
Show SMILES [#6]-[#6][C@@]1([#8])[#6](=O)-[#8]-[#6]-c2c1cc1-c3nc4ccccc4c(\[#6]=[#7]/[#8]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-[#6]-[#6]-[#6@@H]-4-[#7]-[#6](=O)-[#6@@H](-[#6]-c5ccccc5)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6]-4=O)c3-[#6]-n1c2=O |r|
Show InChI InChI=1S/C50H58N12O13/c1-2-50(73)32-21-38-42-30(25-62(38)47(71)31(32)26-74-48(50)72)29(28-12-6-7-13-33(28)58-42)23-56-75-19-18-53-39(63)16-8-14-35-44(68)59-34(15-9-17-54-49(51)52)43(67)55-24-40(64)57-37(22-41(65)66)46(70)61-36(45(69)60-35)20-27-10-4-3-5-11-27/h3-7,10-13,21,23,34-37,73H,2,8-9,14-20,22,24-26H2,1H3,(H,53,63)(H,55,67)(H,57,64)(H,59,68)(H,60,69)(H,61,70)(H,65,66)(H4,51,52,54)/b56-23-/t34-,35-,36+,37-,50-/m0/s1
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n/an/a 0.590n/an/an/an/an/an/a



Istituto di Ricerche Chimiche e Biochimiche G.Ronzoni

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from integrin alphaVbeta3 receptor after 3 hrs by gamma counting


Bioorg Med Chem 18: 64-72 (2010)


Article DOI: 10.1016/j.bmc.2009.11.019
BindingDB Entry DOI: 10.7270/Q2FF3SG2
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50308727
PNG
(2-((2S,5R,8S,11S)-5-benzyl-11-(3-guanidinopropyl)-...)
Show SMILES [#7]-[#7]-[#6](=O)-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6](=O)-[#7]-[#6]-c1ccc(cc1)-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6]-1=O |r|
Show InChI InChI=1S/C38H53N11O12/c39-38(40)42-12-4-7-26-34(55)44-20-29(50)45-28(18-32(53)54)35(56)47-27(17-23-5-2-1-3-6-23)36(57)48-33(37(58)46-26)25-10-8-24(9-11-25)19-43-30(51)21-60-15-13-59-14-16-61-22-31(52)49-41/h1-3,5-6,8-11,26-28,33H,4,7,12-22,41H2,(H,43,51)(H,44,55)(H,45,50)(H,46,58)(H,47,56)(H,48,57)(H,49,52)(H,53,54)(H4,39,40,42)/t26-,27+,28-,33-/m0/s1
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n/an/a 0.650n/an/an/an/an/an/a



Istituto di Ricerche Chimiche e Biochimiche G.Ronzoni

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from integrin alphaVbeta5 receptor after 3 hrs by gamma counting


Bioorg Med Chem 18: 64-72 (2010)


Article DOI: 10.1016/j.bmc.2009.11.019
BindingDB Entry DOI: 10.7270/Q2FF3SG2
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50392278
PNG
(CHEMBL2153646)
Show SMILES [#6]-[#6][C@@]1([#8])[#6](=O)-[#8]-[#6]-c2c1cc1-c3nc4ccc(-[#8]-[#6](=O)-[#7]-5-[#6]-[#6]-[#7](-[#6]-[#6]-5)-[#6](=O)-c5ccc(-[#6]-[#8]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](=O)-[#7]-6-[#6]-[#6]-[#7](-[#6]-[#6]-6)-c6cccc(c6)\[#7]=[#6]-6/[#7]-[#6]-[#6]-[#6]-[#7]-6)-[#6](-[#8])=O)cc5)c(-[#6]-[#7](-[#6])-[#6])c4cc3-[#6]-n1c2=O |r|
Show InChI InChI=1S/C56H63N11O12/c1-4-56(76)42-29-45-48-36(30-67(45)50(70)41(42)33-77-52(56)73)27-39-40(31-62(2)3)46(15-13-43(39)60-48)79-55(75)66-25-23-65(24-26-66)49(69)35-11-9-34(10-12-35)32-78-54(74)61-44(51(71)72)14-16-47(68)64-21-19-63(20-22-64)38-8-5-7-37(28-38)59-53-57-17-6-18-58-53/h5,7-13,15,27-29,44,76H,4,6,14,16-26,30-33H2,1-3H3,(H,61,74)(H,71,72)(H2,57,58,59)/t44-,56-/m0/s1
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n/an/a 0.730n/an/an/an/an/an/a



sigma-tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from integrin alpha5beta5 after 3 hrs by gamma counter


Bioorg Med Chem Lett 22: 6509-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.061
BindingDB Entry DOI: 10.7270/Q2GM88DW
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50392277
PNG
(CHEMBL2153645)
Show SMILES [#6]-[#6][C@@]1([#8])[#6](=O)-[#8]-[#6]-c2c1cc1-c3nc4ccc(-[#8]-[#6](=O)-[#7]-5-[#6]-[#6]-[#7](-[#6]-[#6]-5)-[#6](=O)-c5ccc(-[#6]-[#8]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](=O)-[#7]-6-[#6]-[#6]-[#7](-[#6]-[#6]-6)-c6cccc(c6)\[#7]=[#6]-6/[#7]-[#6]-[#6]-[#6]-[#7]-6)-[#6](-[#8])=O)cc5)cc4c(\[#6]=[#7]\[#8]C([#6])([#6])[#6])c3-[#6]-n1c2=O |r|
Show InChI InChI=1S/C58H65N11O13/c1-5-58(78)44-30-47-49-42(32-69(47)51(72)43(44)34-79-53(58)75)41(31-61-82-57(2,3)4)40-29-39(14-15-45(40)63-49)81-56(77)68-26-24-67(25-27-68)50(71)36-12-10-35(11-13-36)33-80-55(76)64-46(52(73)74)16-17-48(70)66-22-20-65(21-23-66)38-9-6-8-37(28-38)62-54-59-18-7-19-60-54/h6,8-15,28-31,46,78H,5,7,16-27,32-34H2,1-4H3,(H,64,76)(H,73,74)(H2,59,60,62)/b61-31+/t46-,58-/m0/s1
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n/an/a 0.760n/an/an/an/an/an/a



sigma-tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from integrin alpha5beta5 after 3 hrs by gamma counter


Bioorg Med Chem Lett 22: 6509-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.061
BindingDB Entry DOI: 10.7270/Q2GM88DW
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50333088
PNG
((S)-6-(19-Methoxy-11-oxo-3,13-dioxa-10-azatricyclo...)
Show SMILES COc1cc2COc3ccccc3NC(=O)[C@H](CCCCCC(=O)NO)OC\C=C/c(c2)c1 |r,c:29|
Show InChI InChI=1S/C25H30N2O6/c1-31-20-15-18-8-7-13-32-23(11-3-2-4-12-24(28)27-30)25(29)26-21-9-5-6-10-22(21)33-17-19(14-18)16-20/h5-10,14-16,23,30H,2-4,11-13,17H2,1H3,(H,26,29)(H,27,28)/b8-7-/t23-/m0/s1
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n/an/a 0.840n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human HDAC6 by fluorimetric assay


J Med Chem 53: 8387-8399 (2010)


Article DOI: 10.1021/jm101092u
BindingDB Entry DOI: 10.7270/Q28G8KZJ
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50027494
PNG
(CHEMBL3356916)
Show SMILES Cc1cccc(NC(=O)[C@H](CCCCCS)NC(=O)[C@@H]2CCCC(=O)N2)c1 |r|
Show InChI InChI=1/C20H29N3O3S/c1-14-7-5-8-15(13-14)21-19(25)17(9-3-2-4-12-27)23-20(26)16-10-6-11-18(24)22-16/h5,7-8,13,16-17,27H,2-4,6,9-12H2,1H3,(H,21,25)(H,22,24)(H,23,26)/t16-,17-/s2
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R&D Sigma-Tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay


J Med Chem 57: 8358-77 (2014)


Article DOI: 10.1021/jm5008209
BindingDB Entry DOI: 10.7270/Q2JW8GGN
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50027519
PNG
(CHEMBL3356924)
Show SMILES CN1[C@H](CCC1=O)C(=O)N[C@@H](CCCCCS)C(=O)Nc1cccc(C)c1 |r|
Show InChI InChI=1/C20H29N3O3S/c1-14-7-6-8-15(13-14)21-19(25)16(9-4-3-5-12-27)22-20(26)17-10-11-18(24)23(17)2/h6-8,13,16-17,27H,3-5,9-12H2,1-2H3,(H,21,25)(H,22,26)/t16-,17+/s2
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R&D Sigma-Tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay


J Med Chem 57: 8358-77 (2014)


Article DOI: 10.1021/jm5008209
BindingDB Entry DOI: 10.7270/Q2JW8GGN
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50027650
PNG
(CHEMBL3356915)
Show SMILES SCCCCC[C@H](NC(=O)[C@H]1CCCNC1=O)C(=O)Nc1ccccc1 |r|
Show InChI InChI=1/C19H27N3O3S/c23-17-15(10-7-12-20-17)18(24)22-16(11-5-2-6-13-26)19(25)21-14-8-3-1-4-9-14/h1,3-4,8-9,15-16,26H,2,5-7,10-13H2,(H,20,23)(H,21,25)(H,22,24)/t15-,16-/s2
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R&D Sigma-Tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay


J Med Chem 57: 8358-77 (2014)


Article DOI: 10.1021/jm5008209
BindingDB Entry DOI: 10.7270/Q2JW8GGN
More data for this
Ligand-Target Pair
Histone deacetylase 11


(Homo sapiens (Human))
BDBM50027494
PNG
(CHEMBL3356916)
Show SMILES Cc1cccc(NC(=O)[C@H](CCCCCS)NC(=O)[C@@H]2CCCC(=O)N2)c1 |r|
Show InChI InChI=1/C20H29N3O3S/c1-14-7-5-8-15(13-14)21-19(25)17(9-3-2-4-12-27)23-20(26)16-10-6-11-18(24)22-16/h5,7-8,13,16-17,27H,2-4,6,9-12H2,1H3,(H,21,25)(H,22,24)(H,23,26)/t16-,17-/s2
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R&D Sigma-Tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Inhibition of HDAC11 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay


J Med Chem 57: 8358-77 (2014)


Article DOI: 10.1021/jm5008209
BindingDB Entry DOI: 10.7270/Q2JW8GGN
More data for this
Ligand-Target Pair
Histone Deacetylase 10 (HDAC10)


(Homo sapiens (Human))
BDBM50027494
PNG
(CHEMBL3356916)
Show SMILES Cc1cccc(NC(=O)[C@H](CCCCCS)NC(=O)[C@@H]2CCCC(=O)N2)c1 |r|
Show InChI InChI=1/C20H29N3O3S/c1-14-7-5-8-15(13-14)21-19(25)17(9-3-2-4-12-27)23-20(26)16-10-6-11-18(24)22-16/h5,7-8,13,16-17,27H,2-4,6,9-12H2,1H3,(H,21,25)(H,22,24)(H,23,26)/t16-,17-/s2
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R&D Sigma-Tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Inhibition of HDAC10 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay


J Med Chem 57: 8358-77 (2014)


Article DOI: 10.1021/jm5008209
BindingDB Entry DOI: 10.7270/Q2JW8GGN
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50027494
PNG
(CHEMBL3356916)
Show SMILES Cc1cccc(NC(=O)[C@H](CCCCCS)NC(=O)[C@@H]2CCCC(=O)N2)c1 |r|
Show InChI InChI=1/C20H29N3O3S/c1-14-7-5-8-15(13-14)21-19(25)17(9-3-2-4-12-27)23-20(26)16-10-6-11-18(24)22-16/h5,7-8,13,16-17,27H,2-4,6,9-12H2,1H3,(H,21,25)(H,22,24)(H,23,26)/t16-,17-/s2
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R&D Sigma-Tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay


J Med Chem 57: 8358-77 (2014)


Article DOI: 10.1021/jm5008209
BindingDB Entry DOI: 10.7270/Q2JW8GGN
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50027496
PNG
(CHEMBL3356918)
Show SMILES SCCCCC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)Nc1ccccc1 |r|
Show InChI InChI=1/C18H25N3O3S/c22-16-11-10-15(20-16)18(24)21-14(9-5-2-6-12-25)17(23)19-13-7-3-1-4-8-13/h1,3-4,7-8,14-15,25H,2,5-6,9-12H2,(H,19,23)(H,20,22)(H,21,24)/t14-,15-/s2
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R&D Sigma-Tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay


J Med Chem 57: 8358-77 (2014)


Article DOI: 10.1021/jm5008209
BindingDB Entry DOI: 10.7270/Q2JW8GGN
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50027500
PNG
(CHEMBL3356922)
Show SMILES Cc1cccc(NC(=O)[C@H](CCCCCS)NC(=O)[C@@H]2CCC(=O)N2)c1 |r|
Show InChI InChI=1/C19H27N3O3S/c1-13-6-5-7-14(12-13)20-18(24)15(8-3-2-4-11-26)22-19(25)16-9-10-17(23)21-16/h5-7,12,15-16,26H,2-4,8-11H2,1H3,(H,20,24)(H,21,23)(H,22,25)/t15-,16-/s2
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R&D Sigma-Tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay


J Med Chem 57: 8358-77 (2014)


Article DOI: 10.1021/jm5008209
BindingDB Entry DOI: 10.7270/Q2JW8GGN
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50027649
PNG
(CHEMBL3356527)
Show SMILES SCCCCC[C@H](NC(=O)[C@@H]1CCCNC1=O)C(=O)Nc1ccccc1 |r|
Show InChI InChI=1/C19H27N3O3S/c23-17-15(10-7-12-20-17)18(24)22-16(11-5-2-6-13-26)19(25)21-14-8-3-1-4-9-14/h1,3-4,8-9,15-16,26H,2,5-7,10-13H2,(H,20,23)(H,21,25)(H,22,24)/t15-,16+/s2
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R&D Sigma-Tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay


J Med Chem 57: 8358-77 (2014)


Article DOI: 10.1021/jm5008209
BindingDB Entry DOI: 10.7270/Q2JW8GGN
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50392275
PNG
(CHEMBL2153643)
Show SMILES [#6]-[#6]-c1c2-[#6]-n3c(cc4c(-[#6]-[#8]-[#6](=O)[C@]4([#8])[#6]-[#6])c3=O)-c2nc2ccc(-[#8]-[#6](=O)-[#7]-3-[#6]-[#6]-[#7](-[#6]-[#6]-3)-[#6](=O)-c3ccc(-[#6]-[#8]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](=O)-[#7]-4-[#6]-[#6]-[#7](-[#6]-[#6]-4)-c4cccc(c4)\[#7]=[#6]-4/[#7]-[#6]-[#6]-[#6]-[#7]-4)-[#6](-[#8])=O)cc3)cc12 |r|
Show InChI InChI=1S/C55H60N10O12/c1-3-38-39-28-37(13-14-43(39)59-47-40(38)30-65-45(47)29-42-41(49(65)68)32-75-51(71)55(42,74)4-2)77-54(73)64-25-23-63(24-26-64)48(67)34-11-9-33(10-12-34)31-76-53(72)60-44(50(69)70)15-16-46(66)62-21-19-61(20-22-62)36-8-5-7-35(27-36)58-52-56-17-6-18-57-52/h5,7-14,27-29,44,74H,3-4,6,15-26,30-32H2,1-2H3,(H,60,72)(H,69,70)(H2,56,57,58)/t44-,55-/m0/s1
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sigma-tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from integrin alpha5beta5 after 3 hrs by gamma counter


Bioorg Med Chem Lett 22: 6509-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.061
BindingDB Entry DOI: 10.7270/Q2GM88DW
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50370689
PNG
(CHEMBL392303 | ST-1646)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6@H]-2-[#6]-[#6]-[#6]-[#6@H]-3-[#6]-[#6]-[#6@@H](-[#7]-3-[#6]-2=O)-[#6]-1=O
Show InChI InChI=1S/C21H33N7O6/c22-21(23)24-8-2-5-12-18(32)15-7-6-11-3-1-4-13(20(34)28(11)15)26-14(9-17(30)31)19(33)25-10-16(29)27-12/h11-15,26H,1-10H2,(H,25,33)(H,27,29)(H,30,31)(H4,22,23,24)/t11-,12-,13-,14+,15+/m0/s1
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n/an/a 1.16n/an/an/an/an/an/a



Universit£ di Parma

Curated by ChEMBL


Assay Description
Displacement of [125I]-echistatin from alpha-v-beta-5 integrin receptor


J Med Chem 48: 7675-87 (2005)


Article DOI: 10.1021/jm050698x
BindingDB Entry DOI: 10.7270/Q2GX4CBT
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50392275
PNG
(CHEMBL2153643)
Show SMILES [#6]-[#6]-c1c2-[#6]-n3c(cc4c(-[#6]-[#8]-[#6](=O)[C@]4([#8])[#6]-[#6])c3=O)-c2nc2ccc(-[#8]-[#6](=O)-[#7]-3-[#6]-[#6]-[#7](-[#6]-[#6]-3)-[#6](=O)-c3ccc(-[#6]-[#8]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](=O)-[#7]-4-[#6]-[#6]-[#7](-[#6]-[#6]-4)-c4cccc(c4)\[#7]=[#6]-4/[#7]-[#6]-[#6]-[#6]-[#7]-4)-[#6](-[#8])=O)cc3)cc12 |r|
Show InChI InChI=1S/C55H60N10O12/c1-3-38-39-28-37(13-14-43(39)59-47-40(38)30-65-45(47)29-42-41(49(65)68)32-75-51(71)55(42,74)4-2)77-54(73)64-25-23-63(24-26-64)48(67)34-11-9-33(10-12-34)31-76-53(72)60-44(50(69)70)15-16-46(66)62-21-19-61(20-22-62)36-8-5-7-35(27-36)58-52-56-17-6-18-57-52/h5,7-14,27-29,44,74H,3-4,6,15-26,30-32H2,1-2H3,(H,60,72)(H,69,70)(H2,56,57,58)/t44-,55-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



sigma-tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from integrin alpha5beta3 after 3 hrs by gamma counter


Bioorg Med Chem Lett 22: 6509-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.061
BindingDB Entry DOI: 10.7270/Q2GM88DW
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50370689
PNG
(CHEMBL392303 | ST-1646)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6@H]-2-[#6]-[#6]-[#6]-[#6@H]-3-[#6]-[#6]-[#6@@H](-[#7]-3-[#6]-2=O)-[#6]-1=O
Show InChI InChI=1S/C21H33N7O6/c22-21(23)24-8-2-5-12-18(32)15-7-6-11-3-1-4-13(20(34)28(11)15)26-14(9-17(30)31)19(33)25-10-16(29)27-12/h11-15,26H,1-10H2,(H,25,33)(H,27,29)(H,30,31)(H4,22,23,24)/t11-,12-,13-,14+,15+/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Universit£ di Parma

Curated by ChEMBL


Assay Description
Displacement of [125I]-echistatin from alphavbeta3 integrin receptor


J Med Chem 48: 7675-87 (2005)


Article DOI: 10.1021/jm050698x
BindingDB Entry DOI: 10.7270/Q2GX4CBT
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50177887
PNG
(CHEMBL269913 | CHEMBL556402 | c-[-Arg-Gly-Asp-Acpc...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6@H](-[#6]-2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6]-1=O
Show InChI InChI=1S/C18H29N7O6/c19-18(20)21-5-1-2-11-16(30)22-8-13(26)24-12(7-14(27)28)17(31)23-10-4-3-9(6-10)15(29)25-11/h9-12H,1-8H2,(H,22,30)(H,23,31)(H,24,26)(H,25,29)(H,27,28)(H4,19,20,21)/t9-,10-,11+,12+/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



Universit£ di Parma

Curated by ChEMBL


Assay Description
Displacement of [125I]-echistatin from alphavbeta3 integrin receptor


J Med Chem 48: 7675-87 (2005)


Article DOI: 10.1021/jm050698x
BindingDB Entry DOI: 10.7270/Q2GX4CBT
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50333087
PNG
((R/S)-6-(19-Methoxy-11-oxo-3,13-dioxa-10-azatricyc...)
Show SMILES COc1cc2COc3ccccc3NC(=O)C(CCCCCC(=O)NO)OC\C=C/c(c2)c1 |c:29|
Show InChI InChI=1S/C25H30N2O6/c1-31-20-15-18-8-7-13-32-23(11-3-2-4-12-24(28)27-30)25(29)26-21-9-5-6-10-22(21)33-17-19(14-18)16-20/h5-10,14-16,23,30H,2-4,11-13,17H2,1H3,(H,26,29)(H,27,28)/b8-7-
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n/an/a 2n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human HDAC6 by fluorimetric assay


J Med Chem 53: 8387-8399 (2010)


Article DOI: 10.1021/jm101092u
BindingDB Entry DOI: 10.7270/Q28G8KZJ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50027494
PNG
(CHEMBL3356916)
Show SMILES Cc1cccc(NC(=O)[C@H](CCCCCS)NC(=O)[C@@H]2CCCC(=O)N2)c1 |r|
Show InChI InChI=1/C20H29N3O3S/c1-14-7-5-8-15(13-14)21-19(25)17(9-3-2-4-12-27)23-20(26)16-10-6-11-18(24)22-16/h5,7-8,13,16-17,27H,2-4,6,9-12H2,1H3,(H,21,25)(H,22,24)(H,23,26)/t16-,17-/s2
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n/an/a 2n/an/an/an/an/an/a



R&D Sigma-Tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay


J Med Chem 57: 8358-77 (2014)


Article DOI: 10.1021/jm5008209
BindingDB Entry DOI: 10.7270/Q2JW8GGN
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50027521
PNG
(CHEMBL3356925)
Show SMILES SCCCCC[C@H](NC(=O)[C@H]1[C@@H](CNC1=O)c1ccccc1)C(=O)Nc1ccccc1 |r|
Show InChI InChI=1/C24H29N3O3S/c28-22(26-18-12-6-2-7-13-18)20(14-8-3-9-15-31)27-24(30)21-19(16-25-23(21)29)17-10-4-1-5-11-17/h1-2,4-7,10-13,19-21,31H,3,8-9,14-16H2,(H,25,29)(H,26,28)(H,27,30)/t19-,20-,21-/s2
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n/an/a 2n/an/an/an/an/an/a



R&D Sigma-Tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay


J Med Chem 57: 8358-77 (2014)


Article DOI: 10.1021/jm5008209
BindingDB Entry DOI: 10.7270/Q2JW8GGN
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50027495
PNG
(CHEMBL3356917)
Show SMILES Cc1ccc(NC(=O)[C@H](CCCCCS)NC(=O)[C@@H]2CCCC(=O)N2)cc1 |r|
Show InChI InChI=1/C20H29N3O3S/c1-14-9-11-15(12-10-14)21-19(25)17(6-3-2-4-13-27)23-20(26)16-7-5-8-18(24)22-16/h9-12,16-17,27H,2-8,13H2,1H3,(H,21,25)(H,22,24)(H,23,26)/t16-,17-/s2
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R&D Sigma-Tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay


J Med Chem 57: 8358-77 (2014)


Article DOI: 10.1021/jm5008209
BindingDB Entry DOI: 10.7270/Q2JW8GGN
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50027501
PNG
(CHEMBL3356923)
Show SMILES Cc1cccc(NC(=O)[C@H](CCCCCS)NC(=O)[C@H]2CCC(=O)N2)c1 |r|
Show InChI InChI=1/C19H27N3O3S/c1-13-6-5-7-14(12-13)20-18(24)15(8-3-2-4-11-26)22-19(25)16-9-10-17(23)21-16/h5-7,12,15-16,26H,2-4,8-11H2,1H3,(H,20,24)(H,21,23)(H,22,25)/t15-,16+/s2
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n/an/a 2n/an/an/an/an/an/a



R&D Sigma-Tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay


J Med Chem 57: 8358-77 (2014)


Article DOI: 10.1021/jm5008209
BindingDB Entry DOI: 10.7270/Q2JW8GGN
More data for this
Ligand-Target Pair
Histone Deacetylase 10 (HDAC10)


(Homo sapiens (Human))
BDBM50027519
PNG
(CHEMBL3356924)
Show SMILES CN1[C@H](CCC1=O)C(=O)N[C@@H](CCCCCS)C(=O)Nc1cccc(C)c1 |r|
Show InChI InChI=1/C20H29N3O3S/c1-14-7-6-8-15(13-14)21-19(25)16(9-4-3-5-12-27)22-20(26)17-10-11-18(24)23(17)2/h6-8,13,16-17,27H,3-5,9-12H2,1-2H3,(H,21,25)(H,22,26)/t16-,17+/s2
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n/an/a 2n/an/an/an/an/an/a



R&D Sigma-Tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Inhibition of HDAC10 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay


J Med Chem 57: 8358-77 (2014)


Article DOI: 10.1021/jm5008209
BindingDB Entry DOI: 10.7270/Q2JW8GGN
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50027589
PNG
(CHEMBL3356929)
Show SMILES SCCCCC[C@H](NC(=O)[C@@H]1CC(=O)N1)C(=O)Nc1ccccc1 |r|
Show InChI InChI=1/C17H23N3O3S/c21-15-11-14(19-15)17(23)20-13(9-5-2-6-10-24)16(22)18-12-7-3-1-4-8-12/h1,3-4,7-8,13-14,24H,2,5-6,9-11H2,(H,18,22)(H,19,21)(H,20,23)/t13-,14-/s2
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R&D Sigma-Tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay


J Med Chem 57: 8358-77 (2014)


Article DOI: 10.1021/jm5008209
BindingDB Entry DOI: 10.7270/Q2JW8GGN
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50392276
PNG
(CHEMBL2153644)
Show SMILES [#6]-[#6][C@@]1([#8])[#6](=O)-[#8]-[#6]-c2c1cc1-c3nc4ccc(-[#8]-[#6](=O)-[#7]-5-[#6]-[#6]-[#7](-[#6]-[#6]-5)-[#6](=O)-c5ccc(-[#6]-[#8]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](=O)-[#7]-6-[#6]-[#6]-[#7](-[#6]-[#6]-6)-c6cccc(c6)\[#7]=[#6]-6/[#7]-[#6]-[#6]-[#6]-[#7]-6)-[#6](-[#8])=O)cc5)cc4cc3-[#6]-n1c2=O |r|
Show InChI InChI=1S/C53H56N10O12/c1-2-53(72)40-28-43-45-35(29-63(43)47(66)39(40)31-73-49(53)69)25-34-26-38(11-12-41(34)57-45)75-52(71)62-23-21-61(22-24-62)46(65)33-9-7-32(8-10-33)30-74-51(70)58-42(48(67)68)13-14-44(64)60-19-17-59(18-20-60)37-6-3-5-36(27-37)56-50-54-15-4-16-55-50/h3,5-12,25-28,42,72H,2,4,13-24,29-31H2,1H3,(H,58,70)(H,67,68)(H2,54,55,56)/t42-,53-/m0/s1
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n/an/a 2.05n/an/an/an/an/an/a



sigma-tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from integrin alpha5beta5 after 3 hrs by gamma counter


Bioorg Med Chem Lett 22: 6509-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.061
BindingDB Entry DOI: 10.7270/Q2GM88DW
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50392279
PNG
(CHEMBL2153647)
Show SMILES [#8]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6](=O)-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-c1cccc(c1)\[#7]=[#6]-1/[#7]-[#6]-[#6]-[#6]-[#7]-1)-[#7]-[#6](=O)-[#8]-[#6]-c1ccc(cc1)-[#6](-[#8])=O |r|
Show InChI InChI=1S/C28H34N6O7/c35-24(10-9-23(26(38)39)32-28(40)41-18-19-5-7-20(8-6-19)25(36)37)34-15-13-33(14-16-34)22-4-1-3-21(17-22)31-27-29-11-2-12-30-27/h1,3-8,17,23H,2,9-16,18H2,(H,32,40)(H,36,37)(H,38,39)(H2,29,30,31)/t23-/m0/s1
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n/an/a 2.20n/an/an/an/an/an/a



sigma-tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from integrin alpha5beta5 after 3 hrs by gamma counter


Bioorg Med Chem Lett 22: 6509-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.061
BindingDB Entry DOI: 10.7270/Q2GM88DW
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50392276
PNG
(CHEMBL2153644)
Show SMILES [#6]-[#6][C@@]1([#8])[#6](=O)-[#8]-[#6]-c2c1cc1-c3nc4ccc(-[#8]-[#6](=O)-[#7]-5-[#6]-[#6]-[#7](-[#6]-[#6]-5)-[#6](=O)-c5ccc(-[#6]-[#8]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](=O)-[#7]-6-[#6]-[#6]-[#7](-[#6]-[#6]-6)-c6cccc(c6)\[#7]=[#6]-6/[#7]-[#6]-[#6]-[#6]-[#7]-6)-[#6](-[#8])=O)cc5)cc4cc3-[#6]-n1c2=O |r|
Show InChI InChI=1S/C53H56N10O12/c1-2-53(72)40-28-43-45-35(29-63(43)47(66)39(40)31-73-49(53)69)25-34-26-38(11-12-41(34)57-45)75-52(71)62-23-21-61(22-24-62)46(65)33-9-7-32(8-10-33)30-74-51(70)58-42(48(67)68)13-14-44(64)60-19-17-59(18-20-60)37-6-3-5-36(27-37)56-50-54-15-4-16-55-50/h3,5-12,25-28,42,72H,2,4,13-24,29-31H2,1H3,(H,58,70)(H,67,68)(H2,54,55,56)/t42-,53-/m0/s1
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n/an/a 2.28n/an/an/an/an/an/a



sigma-tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from integrin alpha5beta3 after 3 hrs by gamma counter


Bioorg Med Chem Lett 22: 6509-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.061
BindingDB Entry DOI: 10.7270/Q2GM88DW
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50392274
PNG
(CHEMBL2153642)
Show SMILES [#6]-[#8]-[#6](=O)-c1ccc(-[#6]-[#8]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](=O)-[#7]-2-[#6]-[#6]-[#7](-[#6]-[#6]-2)-c2cccc(c2)\[#7]=[#6]-2/[#7]-[#6]-[#6]-[#6]-[#7]-2)-[#6](-[#8])=O)cc1 |r|
Show InChI InChI=1S/C29H36N6O7/c1-41-27(39)21-8-6-20(7-9-21)19-42-29(40)33-24(26(37)38)10-11-25(36)35-16-14-34(15-17-35)23-5-2-4-22(18-23)32-28-30-12-3-13-31-28/h2,4-9,18,24H,3,10-17,19H2,1H3,(H,33,40)(H,37,38)(H2,30,31,32)/t24-/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



sigma-tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from integrin alpha5beta3 after 3 hrs by gamma counter


Bioorg Med Chem Lett 22: 6509-12 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.061
BindingDB Entry DOI: 10.7270/Q2GM88DW
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50297445
PNG
(CHEMBL561483 | N-hydroxy-7,7-bis(7-methoxy-1H-indo...)
Show SMILES COc1cccc2c(c[nH]c12)C(CCCCCC(=O)NO)c1c[nH]c2c(OC)cccc12
Show InChI InChI=1S/C25H29N3O4/c1-31-21-11-6-9-17-19(14-26-24(17)21)16(8-4-3-5-13-23(29)28-30)20-15-27-25-18(20)10-7-12-22(25)32-2/h6-7,9-12,14-16,26-27,30H,3-5,8,13H2,1-2H3,(H,28,29)
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n/an/a 2.60n/an/an/an/an/an/a



Sigma-Tau Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human HDAC6 by fluroimetry


Bioorg Med Chem Lett 19: 2840-3 (2009)

Checked by Author
Article DOI: 10.1016/j.bmcl.2009.03.101
BindingDB Entry DOI: 10.7270/Q2PN95PT
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50027648
PNG
(CHEMBL3356526)
Show SMILES CN1[C@@H](CCCC1=O)C(=O)N[C@@H](CCCCCS)C(=O)Nc1ccccc1 |r|
Show InChI InChI=1/C20H29N3O3S/c1-23-17(12-8-13-18(23)24)20(26)22-16(11-6-3-7-14-27)19(25)21-15-9-4-2-5-10-15/h2,4-5,9-10,16-17,27H,3,6-8,11-14H2,1H3,(H,21,25)(H,22,26)/t16-,17-/s2
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n/an/a 3n/an/an/an/an/an/a



R&D Sigma-Tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay


J Med Chem 57: 8358-77 (2014)


Article DOI: 10.1021/jm5008209
BindingDB Entry DOI: 10.7270/Q2JW8GGN
More data for this
Ligand-Target Pair
Histone deacetylase 11


(Homo sapiens (Human))
BDBM50027495
PNG
(CHEMBL3356917)
Show SMILES Cc1ccc(NC(=O)[C@H](CCCCCS)NC(=O)[C@@H]2CCCC(=O)N2)cc1 |r|
Show InChI InChI=1/C20H29N3O3S/c1-14-9-11-15(12-10-14)21-19(25)17(6-3-2-4-13-27)23-20(26)16-7-5-8-18(24)22-16/h9-12,16-17,27H,2-8,13H2,1H3,(H,21,25)(H,22,24)(H,23,26)/t16-,17-/s2
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n/an/a 3n/an/an/an/an/an/a



R&D Sigma-Tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Inhibition of HDAC11 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay


J Med Chem 57: 8358-77 (2014)


Article DOI: 10.1021/jm5008209
BindingDB Entry DOI: 10.7270/Q2JW8GGN
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50027649
PNG
(CHEMBL3356527)
Show SMILES SCCCCC[C@H](NC(=O)[C@@H]1CCCNC1=O)C(=O)Nc1ccccc1 |r|
Show InChI InChI=1/C19H27N3O3S/c23-17-15(10-7-12-20-17)18(24)22-16(11-5-2-6-13-26)19(25)21-14-8-3-1-4-9-14/h1,3-4,8-9,15-16,26H,2,5-7,10-13H2,(H,20,23)(H,21,25)(H,22,24)/t15-,16+/s2
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n/an/a 3n/an/an/an/an/an/a



R&D Sigma-Tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay


J Med Chem 57: 8358-77 (2014)


Article DOI: 10.1021/jm5008209
BindingDB Entry DOI: 10.7270/Q2JW8GGN
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50027501
PNG
(CHEMBL3356923)
Show SMILES Cc1cccc(NC(=O)[C@H](CCCCCS)NC(=O)[C@H]2CCC(=O)N2)c1 |r|
Show InChI InChI=1/C19H27N3O3S/c1-13-6-5-7-14(12-13)20-18(24)15(8-3-2-4-11-26)22-19(25)16-9-10-17(23)21-16/h5-7,12,15-16,26H,2-4,8-11H2,1H3,(H,20,24)(H,21,23)(H,22,25)/t15-,16+/s2
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n/an/a 3n/an/an/an/an/an/a



R&D Sigma-Tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay


J Med Chem 57: 8358-77 (2014)


Article DOI: 10.1021/jm5008209
BindingDB Entry DOI: 10.7270/Q2JW8GGN
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50027495
PNG
(CHEMBL3356917)
Show SMILES Cc1ccc(NC(=O)[C@H](CCCCCS)NC(=O)[C@@H]2CCCC(=O)N2)cc1 |r|
Show InChI InChI=1/C20H29N3O3S/c1-14-9-11-15(12-10-14)21-19(25)17(6-3-2-4-13-27)23-20(26)16-7-5-8-18(24)22-16/h9-12,16-17,27H,2-8,13H2,1H3,(H,21,25)(H,22,24)(H,23,26)/t16-,17-/s2
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n/an/a 3n/an/an/an/an/an/a



R&D Sigma-Tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Inhibition of HDAC3 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay


J Med Chem 57: 8358-77 (2014)


Article DOI: 10.1021/jm5008209
BindingDB Entry DOI: 10.7270/Q2JW8GGN
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50027519
PNG
(CHEMBL3356924)
Show SMILES CN1[C@H](CCC1=O)C(=O)N[C@@H](CCCCCS)C(=O)Nc1cccc(C)c1 |r|
Show InChI InChI=1/C20H29N3O3S/c1-14-7-6-8-15(13-14)21-19(25)16(9-4-3-5-12-27)22-20(26)17-10-11-18(24)23(17)2/h6-8,13,16-17,27H,3-5,9-12H2,1-2H3,(H,21,25)(H,22,26)/t16-,17+/s2
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n/an/a 3n/an/an/an/an/an/a



R&D Sigma-Tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay


J Med Chem 57: 8358-77 (2014)


Article DOI: 10.1021/jm5008209
BindingDB Entry DOI: 10.7270/Q2JW8GGN
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50027497
PNG
(CHEMBL3356919)
Show SMILES SCCCCC[C@@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)Nc1ccccc1 |r|
Show InChI InChI=1/C18H25N3O3S/c22-16-11-10-15(20-16)18(24)21-14(9-5-2-6-12-25)17(23)19-13-7-3-1-4-8-13/h1,3-4,7-8,14-15,25H,2,5-6,9-12H2,(H,19,23)(H,20,22)(H,21,24)/t14-,15+/s2
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n/an/a 3n/an/an/an/an/an/a



R&D Sigma-Tau Industrie Farmaceutiche Riunite SpA

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay


J Med Chem 57: 8358-77 (2014)


Article DOI: 10.1021/jm5008209
BindingDB Entry DOI: 10.7270/Q2JW8GGN
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19428
PNG
((2E)-N-hydroxy-3-(4-{[(2-hydroxyethyl)[2-(1H-indol...)
Show SMILES OCCN(CCc1c[nH]c2ccccc12)Cc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C22H25N3O3/c26-14-13-25(12-11-19-15-23-21-4-2-1-3-20(19)21)16-18-7-5-17(6-8-18)9-10-22(27)24-28/h1-10,15,23,26,28H,11-14,16H2,(H,24,27)/b10-9+
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n/an/a 3.20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1 by fluorimetric assay


J Med Chem 53: 8387-8399 (2010)


Article DOI: 10.1021/jm101092u
BindingDB Entry DOI: 10.7270/Q28G8KZJ
More data for this
Ligand-Target Pair
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