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Compile Data Set for Download or QSAR

Found 229 hits with Last Name = 'auzzas' and Initial = 'l'   
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))
BDBM50372593
PNG
(CHEMBL410050)
Show SMILES [#6]-[#6]-[#6](=O)-[#7]-1-[#6]-[#6@@H]-2-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-2
Show InChI InChI=1S/C20H32N8O7/c1-2-15(30)28-9-10-6-13(28)19(35)27-11(4-3-5-23-20(21)22)17(33)24-8-14(29)26-12(7-16(31)32)18(34)25-10/h10-13H,2-9H2,1H3,(H,24,33)(H,25,34)(H,26,29)(H,27,35)(H,31,32)(H4,21,22,23)/t10-,11-,12-,13-/m0/s1
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n/an/a 0.0300n/an/an/an/an/an/a



Universit£ di Parma

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor high affinity state by solid phase assay


J Med Chem 51: 1771-82 (2008)


Article DOI: 10.1021/jm701214z
BindingDB Entry DOI: 10.7270/Q29K4C3P
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50372594
PNG
(CHEMBL437072)
Show SMILES [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-1-[#6]-[#6@@H]-2-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-2
Show InChI InChI=1S/C24H42N8O6/c1-2-3-4-5-6-10-32-14-15-11-18(32)23(38)31-16(8-7-9-27-24(25)26)21(36)28-13-19(33)30-17(12-20(34)35)22(37)29-15/h15-18H,2-14H2,1H3,(H,28,36)(H,29,37)(H,30,33)(H,31,38)(H,34,35)(H4,25,26,27)/t15-,16-,17-,18-/m0/s1
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n/an/a 0.0800n/an/an/an/an/an/a



Universit£ di Parma

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor high affinity state by solid phase assay


J Med Chem 51: 1771-82 (2008)


Article DOI: 10.1021/jm701214z
BindingDB Entry DOI: 10.7270/Q29K4C3P
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))
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))
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 human integrin alpha-V-beta-5 receptor by solid phase assay


J Med Chem 51: 1771-82 (2008)


Article DOI: 10.1021/jm701214z
BindingDB Entry DOI: 10.7270/Q29K4C3P
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50372592
PNG
(CHEMBL406912)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6@@H](-[#6]-[#7]-2-[#6](=O)-c2ccccc2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6]-1=O
Show InChI InChI=1S/C24H32N8O7/c25-24(26)27-8-4-7-15-20(36)28-11-18(33)30-16(10-19(34)35)21(37)29-14-9-17(22(38)31-15)32(12-14)23(39)13-5-2-1-3-6-13/h1-3,5-6,14-17H,4,7-12H2,(H,28,36)(H,29,37)(H,30,33)(H,31,38)(H,34,35)(H4,25,26,27)/t14-,15-,16-,17-/m0/s1
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n/an/a 0.160n/an/an/an/an/an/a



Universit£ di Parma

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor high affinity state by solid phase assay


J Med Chem 51: 1771-82 (2008)


Article DOI: 10.1021/jm701214z
BindingDB Entry DOI: 10.7270/Q29K4C3P
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50372596
PNG
(CHEMBL270683)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@H]-2-[#6]-[#6@H](-[#6]-[#7]-2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6]-1=O
Show InChI InChI=1S/C17H28N8O6/c18-17(19)20-3-1-2-9-14(29)22-7-12(26)24-11(5-13(27)28)16(31)23-8-4-10(21-6-8)15(30)25-9/h8-11,21H,1-7H2,(H,22,29)(H,23,31)(H,24,26)(H,25,30)(H,27,28)(H4,18,19,20)/t8-,9+,10-,11+/m1/s1
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n/an/a 0.180n/an/an/an/an/an/a



Universit£ di Parma

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor high affinity state by solid phase assay


J Med Chem 51: 1771-82 (2008)


Article DOI: 10.1021/jm701214z
BindingDB Entry DOI: 10.7270/Q29K4C3P
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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Universit£ di Parma

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor by solid phase assay


J Med Chem 51: 1771-82 (2008)


Article DOI: 10.1021/jm701214z
BindingDB Entry DOI: 10.7270/Q29K4C3P
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 0.420n/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/ITGB3


(Homo sapiens (Human))
BDBM50372589
PNG
(CHEMBL411863)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6@@H](-[#6]-[#7]-2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6]-1=O
Show InChI InChI=1S/C17H28N8O6/c18-17(19)20-3-1-2-9-14(29)22-7-12(26)24-11(5-13(27)28)16(31)23-8-4-10(21-6-8)15(30)25-9/h8-11,21H,1-7H2,(H,22,29)(H,23,31)(H,24,26)(H,25,30)(H,27,28)(H4,18,19,20)/t8-,9-,10-,11-/m0/s1
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n/an/a 0.470n/an/an/an/an/an/a



Universit£ di Parma

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor high affinity state by solid phase assay


J Med Chem 51: 1771-82 (2008)


Article DOI: 10.1021/jm701214z
BindingDB Entry DOI: 10.7270/Q29K4C3P
More data for this
Ligand-Target Pair
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
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
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50372594
PNG
(CHEMBL437072)
Show SMILES [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-1-[#6]-[#6@@H]-2-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-2
Show InChI InChI=1S/C24H42N8O6/c1-2-3-4-5-6-10-32-14-15-11-18(32)23(38)31-16(8-7-9-27-24(25)26)21(36)28-13-19(33)30-17(12-20(34)35)22(37)29-15/h15-18H,2-14H2,1H3,(H,28,36)(H,29,37)(H,30,33)(H,31,38)(H,34,35)(H4,25,26,27)/t15-,16-,17-,18-/m0/s1
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n/an/a 0.880n/an/an/an/an/an/a



Universit£ di Parma

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from human integrin alphaVbeta5 receptor high affinity state by solid phase assay


J Med Chem 51: 1771-82 (2008)


Article DOI: 10.1021/jm701214z
BindingDB Entry DOI: 10.7270/Q29K4C3P
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 0.900n/an/an/an/an/an/a



Universit£ di Parma

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from human integrin alpha-V-beta-5 receptor by solid phase assay


J Med Chem 51: 1771-82 (2008)


Article DOI: 10.1021/jm701214z
BindingDB Entry DOI: 10.7270/Q29K4C3P
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50372591
PNG
(CHEMBL406680)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6@H](-[#6]-[#7]-2-[#6](=O)-c2ccccc2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6]-1=O
Show InChI InChI=1S/C24H32N8O7/c25-24(26)27-8-4-7-15-20(36)28-11-18(33)30-16(10-19(34)35)21(37)29-14-9-17(22(38)31-15)32(12-14)23(39)13-5-2-1-3-6-13/h1-3,5-6,14-17H,4,7-12H2,(H,28,36)(H,29,37)(H,30,33)(H,31,38)(H,34,35)(H4,25,26,27)/t14-,15+,16+,17+/m1/s1
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n/an/a 0.910n/an/an/an/an/an/a



Universit£ di Parma

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor high affinity state by solid phase assay


J Med Chem 51: 1771-82 (2008)


Article DOI: 10.1021/jm701214z
BindingDB Entry DOI: 10.7270/Q29K4C3P
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50372595
PNG
(CHEMBL272436)
Show SMILES NC1CC(=O)N[C@@H]2CN[C@H](C2)C(=O)NC(N)=NCCC[C@H](NC(=O)CNC1=O)C(O)=O |w:16.17|
Show InChI InChI=1S/C17H28N8O6/c18-9-5-12(26)23-8-4-11(21-6-8)15(29)25-17(19)20-3-1-2-10(16(30)31)24-13(27)7-22-14(9)28/h8-11,21H,1-7,18H2,(H,22,28)(H,23,26)(H,24,27)(H,30,31)(H3,19,20,25,29)/t8-,9?,10-,11+/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



Universit£ di Parma

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor high affinity state by solid phase assay


J Med Chem 51: 1771-82 (2008)


Article DOI: 10.1021/jm701214z
BindingDB Entry DOI: 10.7270/Q29K4C3P
More data for this
Ligand-Target Pair
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 1.12n/an/an/an/an/an/a



Universit£ di Parma

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from human integrin alpha-V-beta-5 receptor by solid phase assay


J Med Chem 51: 1771-82 (2008)


Article DOI: 10.1021/jm701214z
BindingDB Entry DOI: 10.7270/Q29K4C3P
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))
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
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50372588
PNG
(CHEMBL270690)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6@H](-[#6]-[#7]-2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6]-1=O
Show InChI InChI=1S/C17H28N8O6/c18-17(19)20-3-1-2-9-14(29)22-7-12(26)24-11(5-13(27)28)16(31)23-8-4-10(21-6-8)15(30)25-9/h8-11,21H,1-7H2,(H,22,29)(H,23,31)(H,24,26)(H,25,30)(H,27,28)(H4,18,19,20)/t8-,9+,10+,11+/m1/s1
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n/an/a 1.87n/an/an/an/an/an/a



Universit£ di Parma

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from human integrin alphaVbeta5 receptor high affinity state by solid phase assay


J Med Chem 51: 1771-82 (2008)


Article DOI: 10.1021/jm701214z
BindingDB Entry DOI: 10.7270/Q29K4C3P
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
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50372594
PNG
(CHEMBL437072)
Show SMILES [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-1-[#6]-[#6@@H]-2-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-2
Show InChI InChI=1S/C24H42N8O6/c1-2-3-4-5-6-10-32-14-15-11-18(32)23(38)31-16(8-7-9-27-24(25)26)21(36)28-13-19(33)30-17(12-20(34)35)22(37)29-15/h15-18H,2-14H2,1H3,(H,28,36)(H,29,37)(H,30,33)(H,31,38)(H,34,35)(H4,25,26,27)/t15-,16-,17-,18-/m0/s1
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n/an/a 2.84n/an/an/an/an/an/a



Universit£ di Parma

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor by solid phase assay


J Med Chem 51: 1771-82 (2008)


Article DOI: 10.1021/jm701214z
BindingDB Entry DOI: 10.7270/Q29K4C3P
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
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50333093
PNG
((S)-6-(19-Methoxy-11-oxo-3,13-dioxa-10-azatricyclo...)
Show SMILES COc1cc2CCCO[C@@H](CCCCCC(=O)NO)C(=O)Nc3ccccc3OCc(c2)c1 |r|
Show InChI InChI=1S/C25H32N2O6/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/h5-6,9-10,14-16,23,30H,2-4,7-8,11-13,17H2,1H3,(H,26,29)(H,27,28)/t23-/m0/s1
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n/an/a 3.40n/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
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50177884
PNG
(CHEMBL534934 | c-[-Arg-Gly-Asp-Acpca31-])
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-/m0/s1
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n/an/a 3.43n/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
Histone deacetylase 8


(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 3.80n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human HDAC8 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 6


(Homo sapiens (Human))
BDBM50333094
PNG
((R)-6-(19-Methoxy-11-oxo-3,13-dioxa-10-azatricyclo...)
Show SMILES COc1cc2CCCO[C@H](CCCCCC(=O)NO)C(=O)Nc3ccccc3OCc(c2)c1 |r|
Show InChI InChI=1S/C25H32N2O6/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/h5-6,9-10,14-16,23,30H,2-4,7-8,11-13,17H2,1H3,(H,26,29)(H,27,28)/t23-/m1/s1
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n/an/a 3.90n/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
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50372589
PNG
(CHEMBL411863)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6@@H](-[#6]-[#7]-2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6]-1=O
Show InChI InChI=1S/C17H28N8O6/c18-17(19)20-3-1-2-9-14(29)22-7-12(26)24-11(5-13(27)28)16(31)23-8-4-10(21-6-8)15(30)25-9/h8-11,21H,1-7H2,(H,22,29)(H,23,31)(H,24,26)(H,25,30)(H,27,28)(H4,18,19,20)/t8-,9-,10-,11-/m0/s1
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n/an/a 4.40n/an/an/an/an/an/a



Universit£ di Parma

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor by solid phase assay


J Med Chem 51: 1771-82 (2008)


Article DOI: 10.1021/jm701214z
BindingDB Entry DOI: 10.7270/Q29K4C3P
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50177878
PNG
(CHEMBL557157 | c[-Arg-Gly-Asp-Acpca36-])
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@H]-2-[#6]-[#6@H](-[#8])-[#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/C18H29N7O7/c19-18(20)21-3-1-2-9-16(31)22-7-13(27)23-11(6-14(28)29)17(32)25-10-4-8(5-12(10)26)15(30)24-9/h8-12,26H,1-7H2,(H,22,31)(H,23,27)(H,24,30)(H,25,32)(H,28,29)(H4,19,20,21)/t8-,9+,10+,11+,12+/m1/s1
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n/an/a 4.56n/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))
BDBM50177884
PNG
(CHEMBL534934 | c-[-Arg-Gly-Asp-Acpca31-])
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-/m0/s1
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n/an/a 4.60n/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))
BDBM50372588
PNG
(CHEMBL270690)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6@H](-[#6]-[#7]-2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6]-1=O
Show InChI InChI=1S/C17H28N8O6/c18-17(19)20-3-1-2-9-14(29)22-7-12(26)24-11(5-13(27)28)16(31)23-8-4-10(21-6-8)15(30)25-9/h8-11,21H,1-7H2,(H,22,29)(H,23,31)(H,24,26)(H,25,30)(H,27,28)(H4,18,19,20)/t8-,9+,10+,11+/m1/s1
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n/an/a 5.12n/an/an/an/an/an/a



Universit£ di Parma

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor high affinity state by solid phase assay


J Med Chem 51: 1771-82 (2008)


Article DOI: 10.1021/jm701214z
BindingDB Entry DOI: 10.7270/Q29K4C3P
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50372592
PNG
(CHEMBL406912)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6@@H](-[#6]-[#7]-2-[#6](=O)-c2ccccc2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6]-1=O
Show InChI InChI=1S/C24H32N8O7/c25-24(26)27-8-4-7-15-20(36)28-11-18(33)30-16(10-19(34)35)21(37)29-14-9-17(22(38)31-15)32(12-14)23(39)13-5-2-1-3-6-13/h1-3,5-6,14-17H,4,7-12H2,(H,28,36)(H,29,37)(H,30,33)(H,31,38)(H,34,35)(H4,25,26,27)/t14-,15-,16-,17-/m0/s1
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n/an/a 5.15n/an/an/an/an/an/a



Universit£ di Parma

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor by solid phase assay


J Med Chem 51: 1771-82 (2008)


Article DOI: 10.1021/jm701214z
BindingDB Entry DOI: 10.7270/Q29K4C3P
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50177878
PNG
(CHEMBL557157 | c[-Arg-Gly-Asp-Acpca36-])
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@H]-2-[#6]-[#6@H](-[#8])-[#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/C18H29N7O7/c19-18(20)21-3-1-2-9-16(31)22-7-13(27)23-11(6-14(28)29)17(32)25-10-4-8(5-12(10)26)15(30)24-9/h8-12,26H,1-7H2,(H,22,31)(H,23,27)(H,24,30)(H,25,32)(H,28,29)(H4,19,20,21)/t8-,9+,10+,11+,12+/m1/s1
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n/an/a 5.60n/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))
BDBM50372593
PNG
(CHEMBL410050)
Show SMILES [#6]-[#6]-[#6](=O)-[#7]-1-[#6]-[#6@@H]-2-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-2
Show InChI InChI=1S/C20H32N8O7/c1-2-15(30)28-9-10-6-13(28)19(35)27-11(4-3-5-23-20(21)22)17(33)24-8-14(29)26-12(7-16(31)32)18(34)25-10/h10-13H,2-9H2,1H3,(H,24,33)(H,25,34)(H,26,29)(H,27,35)(H,31,32)(H4,21,22,23)/t10-,11-,12-,13-/m0/s1
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n/an/a 5.60n/an/an/an/an/an/a



Universit£ di Parma

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor by solid phase assay


J Med Chem 51: 1771-82 (2008)


Article DOI: 10.1021/jm701214z
BindingDB Entry DOI: 10.7270/Q29K4C3P
More data for this
Ligand-Target Pair
Histone deacetylase 11


(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 5.60n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human HDAC11 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 5


(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 5.60n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human HDAC5 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
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 5.64n/an/an/an/an/an/a



Universit£ di Parma

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor by solid phase assay


J Med Chem 51: 1771-82 (2008)


Article DOI: 10.1021/jm701214z
BindingDB Entry DOI: 10.7270/Q29K4C3P
More data for this
Ligand-Target Pair
Histone deacetylase 4


(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 5.80n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human HDAC4 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 6


(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 5.90n/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 7


(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 6.10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human HDAC7 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
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50177885
PNG
(CHEMBL540622 | c-[-Arg-Gly-Asp-Acpca30-])
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 6.56n/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))
BDBM50372588
PNG
(CHEMBL270690)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6@H](-[#6]-[#7]-2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6]-1=O
Show InChI InChI=1S/C17H28N8O6/c18-17(19)20-3-1-2-9-14(29)22-7-12(26)24-11(5-13(27)28)16(31)23-8-4-10(21-6-8)15(30)25-9/h8-11,21H,1-7H2,(H,22,29)(H,23,31)(H,24,26)(H,25,30)(H,27,28)(H4,18,19,20)/t8-,9+,10+,11+/m1/s1
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n/an/a 7.01n/an/an/an/an/an/a



Universit£ di Parma

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor by solid phase assay


J Med Chem 51: 1771-82 (2008)


Article DOI: 10.1021/jm701214z
BindingDB Entry DOI: 10.7270/Q29K4C3P
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 7.10n/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
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50177883
PNG
(CHEMBL534713 | c[-Arg-Gly-Asp-Acpca35-])
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6@@H](-[#8])-[#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/C18H29N7O7/c19-18(20)21-3-1-2-9-16(31)22-7-13(27)23-11(6-14(28)29)17(32)25-10-4-8(5-12(10)26)15(30)24-9/h8-12,26H,1-7H2,(H,22,31)(H,23,27)(H,24,30)(H,25,32)(H,28,29)(H4,19,20,21)/t8-,9-,10+,11-,12+/m0/s1
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n/an/a 7.20n/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))
BDBM50177885
PNG
(CHEMBL540622 | c-[-Arg-Gly-Asp-Acpca30-])
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 7.70n/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 9


(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 8.20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human HDAC9 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 10 (HDAC10)


(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 8.40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human HDAC10 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 6


(Homo sapiens (Human))
BDBM50333090
PNG
((R/S)-6-(19-Methoxy-11-oxo-3,13-dioxa-10-azatricyc...)
Show SMILES COc1cc2CCCOC(CCCCCC(=O)NO)C(=O)Nc3ccccc3OCc(c2)c1
Show InChI InChI=1S/C25H32N2O6/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/h5-6,9-10,14-16,23,30H,2-4,7-8,11-13,17H2,1H3,(H,26,29)(H,27,28)
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n/an/a 8.40n/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 6


(Homo sapiens (Human))
BDBM50333086
PNG
((R/S)-6-(6-Oxo-6,7,9,10,11,12,13,14-octahydro-5H-8...)
Show SMILES ONC(=O)CCCCCC1OCCCCCCCOc2ccccc2NC1=O
Show InChI InChI=1S/C21H32N2O5/c24-20(23-26)14-6-4-5-13-19-21(25)22-17-11-7-8-12-18(17)27-15-9-2-1-3-10-16-28-19/h7-8,11-12,19,26H,1-6,9-10,13-16H2,(H,22,25)(H,23,24)
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n/an/a 9.40n/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
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