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Compile Data Set for Download or QSAR

Found 383 hits with Last Name = 'dallavalle' and Initial = 's'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Anandamide amidohydrolase


(Mus musculus (mouse))
BDBM50426684
PNG
(CHEMBL2326494)
Show SMILES NC(=O)c1ccn(c1)-c1cccc(c1)N1CCN(CCCCCCc2ccccc2)CC1
Show InChI InChI=1S/C27H34N4O/c28-27(32)24-14-16-31(22-24)26-13-8-12-25(21-26)30-19-17-29(18-20-30)15-7-2-1-4-9-23-10-5-3-6-11-23/h3,5-6,8,10-14,16,21-22H,1-2,4,7,9,15,17-20H2,(H2,28,32)
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10n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of FAAH in mouse brain homogenate using [3Hethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after ...


Bioorg Med Chem Lett 23: 492-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.035
BindingDB Entry DOI: 10.7270/Q22B90BK
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Mus musculus (mouse))
BDBM50426683
PNG
(CHEMBL2326500)
Show SMILES O=C(NCCCCCCc1ccccc1)Oc1cccc(c1)N1CCNCC1
Show InChI InChI=1S/C23H31N3O2/c27-23(25-14-7-2-1-4-9-20-10-5-3-6-11-20)28-22-13-8-12-21(19-22)26-17-15-24-16-18-26/h3,5-6,8,10-13,19,24H,1-2,4,7,9,14-18H2,(H,25,27)
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13n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of FAAH in mouse brain homogenate using [3Hethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after ...


Bioorg Med Chem Lett 23: 492-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.035
BindingDB Entry DOI: 10.7270/Q22B90BK
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1


(Homo sapiens (Human))
BDBM50426683
PNG
(CHEMBL2326500)
Show SMILES O=C(NCCCCCCc1ccccc1)Oc1cccc(c1)N1CCNCC1
Show InChI InChI=1S/C23H31N3O2/c27-23(25-14-7-2-1-4-9-20-10-5-3-6-11-20)28-22-13-8-12-21(19-22)26-17-15-24-16-18-26/h3,5-6,8,10-13,19,24H,1-2,4,7,9,14-18H2,(H,25,27)
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26n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of human FAAH using [3Hethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after 15 mins by beta coun...


Bioorg Med Chem Lett 23: 492-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.035
BindingDB Entry DOI: 10.7270/Q22B90BK
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Mus musculus (mouse))
BDBM50426688
PNG
(CHEMBL2326499)
Show SMILES CN1CCN(CC1)c1cccc(OC(=O)NCCCCCCc2ccccc2)c1
Show InChI InChI=1S/C24H33N3O2/c1-26-16-18-27(19-17-26)22-13-9-14-23(20-22)29-24(28)25-15-8-3-2-5-10-21-11-6-4-7-12-21/h4,6-7,9,11-14,20H,2-3,5,8,10,15-19H2,1H3,(H,25,28)
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240n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of FAAH in mouse brain homogenate using [3Hethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after ...


Bioorg Med Chem Lett 23: 492-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.035
BindingDB Entry DOI: 10.7270/Q22B90BK
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Mus musculus (mouse))
BDBM50426692
PNG
(CHEMBL2326495)
Show SMILES O=C(NCCCCCCc1ccccc1)N1CCN(CC1)c1cccc(c1)-n1cccc1
Show InChI InChI=1S/C27H34N4O/c32-27(28-16-7-2-1-4-11-24-12-5-3-6-13-24)31-21-19-30(20-22-31)26-15-10-14-25(23-26)29-17-8-9-18-29/h3,5-6,8-10,12-15,17-18,23H,1-2,4,7,11,16,19-22H2,(H,28,32)
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263n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of FAAH in mouse brain homogenate using [3Hethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after ...


Bioorg Med Chem Lett 23: 492-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.035
BindingDB Entry DOI: 10.7270/Q22B90BK
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Mus musculus (mouse))
BDBM50426693
PNG
(CHEMBL2326493)
Show SMILES N#Cc1ccn(c1)-c1cccc(c1)N1CCN(CCCCCCc2ccccc2)CC1
Show InChI InChI=1S/C27H32N4/c28-22-25-14-16-31(23-25)27-13-8-12-26(21-27)30-19-17-29(18-20-30)15-7-2-1-4-9-24-10-5-3-6-11-24/h3,5-6,8,10-14,16,21,23H,1-2,4,7,9,15,17-20H2
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270n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of FAAH in mouse brain homogenate using [3Hethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after ...


Bioorg Med Chem Lett 23: 492-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.035
BindingDB Entry DOI: 10.7270/Q22B90BK
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Mus musculus (mouse))
BDBM50426686
PNG
(CHEMBL2326502)
Show SMILES Fc1ccc(OCCCCOc2cccc(c2)N2CCNCC2)cc1
Show InChI InChI=1S/C20H25FN2O2/c21-17-6-8-19(9-7-17)24-14-1-2-15-25-20-5-3-4-18(16-20)23-12-10-22-11-13-23/h3-9,16,22H,1-2,10-15H2
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>500n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of FAAH in mouse brain homogenate using [3Hethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after ...


Bioorg Med Chem Lett 23: 492-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.035
BindingDB Entry DOI: 10.7270/Q22B90BK
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Mus musculus (mouse))
BDBM50426689
PNG
(CHEMBL2326498)
Show SMILES CCCCOc1ccc(NC(=O)Oc2cccc(c2)N2CCNCC2)cc1
Show InChI InChI=1S/C21H27N3O3/c1-2-3-15-26-19-9-7-17(8-10-19)23-21(25)27-20-6-4-5-18(16-20)24-13-11-22-12-14-24/h4-10,16,22H,2-3,11-15H2,1H3,(H,23,25)
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>500n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of FAAH in mouse brain homogenate using [3Hethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after ...


Bioorg Med Chem Lett 23: 492-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.035
BindingDB Entry DOI: 10.7270/Q22B90BK
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Mus musculus (mouse))
BDBM50426690
PNG
(CHEMBL2326497)
Show SMILES NC(=O)c1ccn(c1)-c1cccc(c1)C(=O)N1CCN(CCCCCCc2ccccc2)CC1
Show InChI InChI=1S/C28H34N4O2/c29-27(33)25-14-16-32(22-25)26-13-8-12-24(21-26)28(34)31-19-17-30(18-20-31)15-7-2-1-4-9-23-10-5-3-6-11-23/h3,5-6,8,10-14,16,21-22H,1-2,4,7,9,15,17-20H2,(H2,29,33)
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>500n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of FAAH in mouse brain homogenate using [3Hethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after ...


Bioorg Med Chem Lett 23: 492-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.035
BindingDB Entry DOI: 10.7270/Q22B90BK
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Mus musculus (mouse))
BDBM50426691
PNG
(CHEMBL2326496)
Show SMILES NC(=O)c1ccn(c1)-c1cccc(c1)N1CCN(CC1)C(=O)NCCCCCCc1ccccc1
Show InChI InChI=1S/C28H35N5O2/c29-27(34)24-14-16-33(22-24)26-13-8-12-25(21-26)31-17-19-32(20-18-31)28(35)30-15-7-2-1-4-9-23-10-5-3-6-11-23/h3,5-6,8,10-14,16,21-22H,1-2,4,7,9,15,17-20H2,(H2,29,34)(H,30,35)
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>500n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of FAAH in mouse brain homogenate using [3Hethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after ...


Bioorg Med Chem Lett 23: 492-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.035
BindingDB Entry DOI: 10.7270/Q22B90BK
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Mus musculus (mouse))
BDBM50426685
PNG
(CHEMBL2326503)
Show SMILES CN1CCN(CC1)c1cccc(c1)C(C)=NOC(=O)N1CCCCC1 |w:15.17|
Show InChI InChI=1S/C19H28N4O2/c1-16(20-25-19(24)23-9-4-3-5-10-23)17-7-6-8-18(15-17)22-13-11-21(2)12-14-22/h6-8,15H,3-5,9-14H2,1-2H3
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>500n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of FAAH in mouse brain homogenate using [3Hethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after ...


Bioorg Med Chem Lett 23: 492-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.035
BindingDB Entry DOI: 10.7270/Q22B90BK
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Mus musculus (mouse))
BDBM50426687
PNG
(CHEMBL2326501)
Show SMILES CCCCCCCOc1ccc(NC(=O)Oc2cccc(c2)N2CCNCC2)cc1
Show InChI InChI=1S/C24H33N3O3/c1-2-3-4-5-6-18-29-22-12-10-20(11-13-22)26-24(28)30-23-9-7-8-21(19-23)27-16-14-25-15-17-27/h7-13,19,25H,2-6,14-18H2,1H3,(H,26,28)
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>500n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Inhibition of FAAH in mouse brain homogenate using [3Hethanolamine]AEA as substrate incubated for 20 mins prior to substrate addition measured after ...


Bioorg Med Chem Lett 23: 492-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.035
BindingDB Entry DOI: 10.7270/Q22B90BK
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))
BDBM50005711
PNG
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)
Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r|
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/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1
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n/an/a 0.420n/an/an/an/an/an/a



Universit£ di Milano

Curated by ChEMBL


Assay Description
Inhibition of human HDAC6 using fluorogenic tetrapeptide RHKKAc as substrate


Eur J Med Chem 79: 251-9 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.021
BindingDB Entry DOI: 10.7270/Q2V989KV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50323040
PNG
(1-(3-Thiophen-2-yl-phenyl)-ethanone, O-(phenylamin...)
Show SMILES CC(=NOC(=O)Nc1ccccc1)c1cccc(c1)-c1cccs1 |w:2.2|
Show InChI InChI=1S/C19H16N2O2S/c1-14(21-23-19(22)20-17-9-3-2-4-10-17)15-7-5-8-16(13-15)18-11-6-12-24-18/h2-13H,1H3,(H,20,22)
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n/an/a 1n/an/an/an/an/an/a



Università degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 4406-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.050
BindingDB Entry DOI: 10.7270/Q24Q7V5B
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50323040
PNG
(1-(3-Thiophen-2-yl-phenyl)-ethanone, O-(phenylamin...)
Show SMILES CC(=NOC(=O)Nc1ccccc1)c1cccc(c1)-c1cccs1 |w:2.2|
Show InChI InChI=1S/C19H16N2O2S/c1-14(21-23-19(22)20-17-9-3-2-4-10-17)15-7-5-8-16(13-15)18-11-6-12-24-18/h2-13H,1H3,(H,20,22)
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n/an/a 1n/an/an/an/an/an/a



Università degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [125I]CCK-8 from human recombinant CCKA receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 4406-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.050
BindingDB Entry DOI: 10.7270/Q24Q7V5B
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50323040
PNG
(1-(3-Thiophen-2-yl-phenyl)-ethanone, O-(phenylamin...)
Show SMILES CC(=NOC(=O)Nc1ccccc1)c1cccc(c1)-c1cccs1 |w:2.2|
Show InChI InChI=1S/C19H16N2O2S/c1-14(21-23-19(22)20-17-9-3-2-4-10-17)15-7-5-8-16(13-15)18-11-6-12-24-18/h2-13H,1H3,(H,20,22)
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n/an/a 1n/an/an/an/an/an/a



Università degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]AB-MECA from human recombinant A3 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 20: 4406-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.050
BindingDB Entry DOI: 10.7270/Q24Q7V5B
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50323040
PNG
(1-(3-Thiophen-2-yl-phenyl)-ethanone, O-(phenylamin...)
Show SMILES CC(=NOC(=O)Nc1ccccc1)c1cccc(c1)-c1cccs1 |w:2.2|
Show InChI InChI=1S/C19H16N2O2S/c1-14(21-23-19(22)20-17-9-3-2-4-10-17)15-7-5-8-16(13-15)18-11-6-12-24-18/h2-13H,1H3,(H,20,22)
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n/an/a 1n/an/an/an/an/an/a



Università degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 4406-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.050
BindingDB Entry DOI: 10.7270/Q24Q7V5B
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(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 3.80n/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/ITGB3


(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 4n/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
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27566
PNG
(4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1
Show InChI InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)
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n/an/a 4.5n/an/an/an/an/an/a



Universit£ di Milano

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-fused PARP-1 expressed in Escherichia coli after 30 mins by fluorescence assay


Bioorg Med Chem 22: 1089-103 (2014)


Article DOI: 10.1016/j.bmc.2013.12.031
BindingDB Entry DOI: 10.7270/Q2JS9RX4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50308729
PNG
(4-(4-((2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)...)
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H](-[#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]-[#6]-[#6](-[#8])=O)cc1 |r|
Show InChI InChI=1S/C34H43N9O10/c35-34(36)37-14-4-7-22-30(50)39-18-26(45)40-24(16-28(48)49)31(51)42-23(15-19-5-2-1-3-6-19)32(52)43-29(33(53)41-22)21-10-8-20(9-11-21)17-38-25(44)12-13-27(46)47/h1-3,5-6,8-11,22-24,29H,4,7,12-18H2,(H,38,44)(H,39,50)(H,40,45)(H,41,53)(H,42,51)(H,43,52)(H,46,47)(H,48,49)(H4,35,36,37)/t22-,23+,24-,29-/m0/s1
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n/an/a 5.10n/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
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27135
PNG
(2-[(2R)-2-methylpyrrolidin-2-yl]-1H-1,3-benzodiazo...)
Show SMILES C[C@@]1(CCCN1)c1nc2cccc(C(N)=O)c2[nH]1 |r|
Show InChI InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1
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n/an/a 5.20n/an/an/an/an/an/a



Universit£ di Milano

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-fused PARP-1 expressed in Escherichia coli after 30 mins by fluorescence assay


Bioorg Med Chem 22: 1089-103 (2014)


Article DOI: 10.1016/j.bmc.2013.12.031
BindingDB Entry DOI: 10.7270/Q2JS9RX4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50308722
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]-[#6]-[#6]=[#7]-[#7]-[#6](=O)-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6](=O)-[#7]-[#6]-c4ccc(-[#6]-[#6@@H]-5-[#7]-[#6](=O)-[#6@@H](-[#6]-c6ccccc6)-[#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]-5=O)cc4)c3-[#6]-n1c2=O |r,w:24.26|
Show InChI InChI=1S/C62H73N13O16/c1-2-62(87)43-28-49-54-41(32-75(49)59(85)42(43)33-91-60(62)86)39(40-12-6-7-14-44(40)70-54)13-8-21-68-74-52(78)35-90-25-23-88-22-24-89-34-51(77)66-30-38-18-16-37(17-19-38)27-47-56(82)71-45(15-9-20-65-61(63)64)55(81)67-31-50(76)69-48(29-53(79)80)58(84)73-46(57(83)72-47)26-36-10-4-3-5-11-36/h3-7,10-12,14,16-19,21,28,45-48,87H,2,8-9,13,15,20,22-27,29-35H2,1H3,(H,66,77)(H,67,81)(H,69,76)(H,71,82)(H,72,83)(H,73,84)(H,74,78)(H,79,80)(H4,63,64,65)/t45-,46+,47-,48-,62-/m0/s1
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n/an/a 6n/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))
BDBM50308724
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]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6](=O)-[#7]-[#6]-c4ccc(-[#6]-[#6@@H]-5-[#7]-[#6](=O)-[#6@@H](-[#6]-c6ccccc6)-[#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]-5=O)cc4)c3-[#6]-n1c2=O |r|
Show InChI InChI=1S/C62H73N13O17/c1-2-62(87)43-27-49-54-41(32-75(49)59(85)42(43)33-91-60(62)86)40(39-11-6-7-12-44(39)71-54)30-69-92-20-19-65-51(77)34-89-23-21-88-22-24-90-35-52(78)67-29-38-16-14-37(15-17-38)26-47-56(82)72-45(13-8-18-66-61(63)64)55(81)68-31-50(76)70-48(28-53(79)80)58(84)74-46(57(83)73-47)25-36-9-4-3-5-10-36/h3-7,9-12,14-17,27,30,45-48,87H,2,8,13,18-26,28-29,31-35H2,1H3,(H,65,77)(H,67,78)(H,68,81)(H,70,76)(H,72,82)(H,73,83)(H,74,84)(H,79,80)(H4,63,64,66)/b69-30+/t45-,46+,47-,48-,62-/m0/s1
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n/an/a 6.5n/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 1


(Homo sapiens (Human))
BDBM50005711
PNG
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)
Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r|
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/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1
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n/an/a 7.10n/an/an/an/an/an/a



Universit£ di Milano

Curated by ChEMBL


Assay Description
Inhibition of human HDAC1 using fluorogenic tetrapeptide RHKKAc as substrate


Eur J Med Chem 79: 251-9 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.021
BindingDB Entry DOI: 10.7270/Q2V989KV
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50308725
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](=O)-[#7]-[#6]-c4ccc(-[#6]-[#6@@H]-5-[#7]-[#6](=O)-[#6@@H](-[#6]-c6ccccc6)-[#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]-5=O)cc4)c3-[#6]-n1c2=O |r|
Show InChI InChI=1S/C58H65N13O14/c1-2-58(83)39-25-45-50-37(30-71(45)55(81)38(39)31-84-56(58)82)36(35-11-6-7-12-40(35)67-50)28-65-85-22-21-61-46(72)18-19-47(73)63-27-34-16-14-33(15-17-34)24-43-52(78)68-41(13-8-20-62-57(59)60)51(77)64-29-48(74)66-44(26-49(75)76)54(80)70-42(53(79)69-43)23-32-9-4-3-5-10-32/h3-7,9-12,14-17,25,28,41-44,83H,2,8,13,18-24,26-27,29-31H2,1H3,(H,61,72)(H,63,73)(H,64,77)(H,66,74)(H,68,78)(H,69,79)(H,70,80)(H,75,76)(H4,59,60,62)/b65-28+/t41-,42+,43-,44-,58-/m0/s1
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n/an/a 7.30n/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
Anandamide amidohydrolase


(Mus musculus (mouse))
BDBM50323040
PNG
(1-(3-Thiophen-2-yl-phenyl)-ethanone, O-(phenylamin...)
Show SMILES CC(=NOC(=O)Nc1ccccc1)c1cccc(c1)-c1cccs1 |w:2.2|
Show InChI InChI=1S/C19H16N2O2S/c1-14(21-23-19(22)20-17-9-3-2-4-10-17)15-7-5-8-16(13-15)18-11-6-12-24-18/h2-13H,1H3,(H,20,22)
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n/an/a 8n/an/an/an/an/an/a



Università degli Studi di Milano

Curated by ChEMBL


Assay Description
Inhibition of mouse brain FAAH assessed as conversion of [3H-ethanolamine]AEA to [3H]ethanolamine by scintillation counting


Bioorg Med Chem Lett 20: 4406-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.050
BindingDB Entry DOI: 10.7270/Q24Q7V5B
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50308725
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](=O)-[#7]-[#6]-c4ccc(-[#6]-[#6@@H]-5-[#7]-[#6](=O)-[#6@@H](-[#6]-c6ccccc6)-[#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]-5=O)cc4)c3-[#6]-n1c2=O |r|
Show InChI InChI=1S/C58H65N13O14/c1-2-58(83)39-25-45-50-37(30-71(45)55(81)38(39)31-84-56(58)82)36(35-11-6-7-12-40(35)67-50)28-65-85-22-21-61-46(72)18-19-47(73)63-27-34-16-14-33(15-17-34)24-43-52(78)68-41(13-8-20-62-57(59)60)51(77)64-29-48(74)66-44(26-49(75)76)54(80)70-42(53(79)69-43)23-32-9-4-3-5-10-32/h3-7,9-12,14-17,25,28,41-44,83H,2,8,13,18-24,26-27,29-31H2,1H3,(H,61,72)(H,63,73)(H,64,77)(H,66,74)(H,68,78)(H,69,79)(H,70,80)(H,75,76)(H4,59,60,62)/b65-28+/t41-,42+,43-,44-,58-/m0/s1
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n/an/a 8.40n/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
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50445826
PNG
(CHEMBL3105402)
Show SMILES O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(CC1)C(=O)c1cccs1
Show InChI InChI=1S/C20H20N4O3S/c25-18(8-7-17-21-15-5-2-1-4-14(15)19(26)22-17)23-9-11-24(12-10-23)20(27)16-6-3-13-28-16/h1-6,13H,7-12H2,(H,21,22,26)
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n/an/a 9.80n/an/an/an/an/an/a



R&D Sigma-Tau Industrie Farmaceutiche Riunite S.p.A.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay


Bioorg Med Chem Lett 24: 462-6 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.048
BindingDB Entry DOI: 10.7270/Q26H4JV0
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27566
PNG
(4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1
Show InChI InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)
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n/an/a 10n/an/an/an/an/an/a



R&D Sigma-Tau Industrie Farmaceutiche Riunite S.p.A.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay


Bioorg Med Chem Lett 24: 462-6 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.048
BindingDB Entry DOI: 10.7270/Q26H4JV0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27135
PNG
(2-[(2R)-2-methylpyrrolidin-2-yl]-1H-1,3-benzodiazo...)
Show SMILES C[C@@]1(CCCN1)c1nc2cccc(C(N)=O)c2[nH]1 |r|
Show InChI InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



R&D Sigma-Tau Industrie Farmaceutiche Riunite S.p.A.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay


Bioorg Med Chem Lett 24: 462-6 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.048
BindingDB Entry DOI: 10.7270/Q26H4JV0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50005711
PNG
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)
Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r|
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/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Universit£ di Milano

Curated by ChEMBL


Assay Description
Inhibition of human HDAC3 complexed with NCOR2 using fluorogenic tetrapeptide RHKKAc as susbtrate


Eur J Med Chem 79: 251-9 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.021
BindingDB Entry DOI: 10.7270/Q2V989KV
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Mus musculus (mouse))
BDBM50323051
PNG
(1-Biphenyl-3-yl-ethanone, O-(1-naphthylaminocarbon...)
Show SMILES CC(=NOC(=O)Nc1cccc2ccccc12)c1cccc(c1)-c1ccccc1 |w:2.2|
Show InChI InChI=1S/C25H20N2O2/c1-18(21-13-7-14-22(17-21)19-9-3-2-4-10-19)27-29-25(28)26-24-16-8-12-20-11-5-6-15-23(20)24/h2-17H,1H3,(H,26,28)
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n/an/a 10n/an/an/an/an/an/a



Università degli Studi di Milano

Curated by ChEMBL


Assay Description
Inhibition of mouse brain FAAH assessed as conversion of [3H-ethanolamine]AEA to [3H]ethanolamine by scintillation counting


Bioorg Med Chem Lett 20: 4406-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.050
BindingDB Entry DOI: 10.7270/Q24Q7V5B
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM50005711
PNG
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)
Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r|
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/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Universit£ di Milano

Curated by ChEMBL


Assay Description
Inhibition of human HDAC4 using fluorogenic tetrapeptide RHKKAc as substrate


Eur J Med Chem 79: 251-9 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.021
BindingDB Entry DOI: 10.7270/Q2V989KV
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50308723
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]-[#7]-[#6](=O)-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6](=O)-[#7]-[#6]-c4ccc(-[#6]-[#6@@H]-5-[#7]-[#6](=O)-[#6@@H](-[#6]-c6ccccc6)-[#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]-5=O)cc4)c3-[#6]-n1c2=O |r,w:22.24|
Show InChI InChI=1S/C60H69N13O16/c1-2-60(85)41-25-47-52-39(30-73(47)57(83)40(41)31-89-58(60)84)38(37-11-6-7-12-42(37)68-52)28-66-72-50(76)33-88-22-20-86-19-21-87-32-49(75)64-27-36-16-14-35(15-17-36)24-45-54(80)69-43(13-8-18-63-59(61)62)53(79)65-29-48(74)67-46(26-51(77)78)56(82)71-44(55(81)70-45)23-34-9-4-3-5-10-34/h3-7,9-12,14-17,25,28,43-46,85H,2,8,13,18-24,26-27,29-33H2,1H3,(H,64,75)(H,65,79)(H,67,74)(H,69,80)(H,70,81)(H,71,82)(H,72,76)(H,77,78)(H4,61,62,63)/t43-,44+,45-,46-,60-/m0/s1
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n/an/a 12n/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/ITGB3


(Homo sapiens (Human))
BDBM50308724
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]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6](=O)-[#7]-[#6]-c4ccc(-[#6]-[#6@@H]-5-[#7]-[#6](=O)-[#6@@H](-[#6]-c6ccccc6)-[#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]-5=O)cc4)c3-[#6]-n1c2=O |r|
Show InChI InChI=1S/C62H73N13O17/c1-2-62(87)43-27-49-54-41(32-75(49)59(85)42(43)33-91-60(62)86)40(39-11-6-7-12-44(39)71-54)30-69-92-20-19-65-51(77)34-89-23-21-88-22-24-90-35-52(78)67-29-38-16-14-37(15-17-38)26-47-56(82)72-45(13-8-18-66-61(63)64)55(81)68-31-50(76)70-48(28-53(79)80)58(84)74-46(57(83)73-47)25-36-9-4-3-5-10-36/h3-7,9-12,14-17,27,30,45-48,87H,2,8,13,18-26,28-29,31-35H2,1H3,(H,65,77)(H,67,78)(H,68,81)(H,70,76)(H,72,82)(H,73,83)(H,74,84)(H,79,80)(H4,63,64,66)/b69-30+/t45-,46+,47-,48-,62-/m0/s1
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n/an/a 13n/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
Histone deacetylase 11


(Homo sapiens (Human))
BDBM50005711
PNG
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)
Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r|
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/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1
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n/an/a 15n/an/an/an/an/an/a



Universit£ di Milano

Curated by ChEMBL


Assay Description
Inhibition of human HDAC11 using fluorogenic tetrapeptide RHKKAc as substrate


Eur J Med Chem 79: 251-9 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.021
BindingDB Entry DOI: 10.7270/Q2V989KV
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Mus musculus (mouse))
BDBM50323050
PNG
(1-Biphenyl-3-yl-ethanone, O-(4-fluorophenylaminoca...)
Show SMILES CC(=NOC(=O)Nc1ccc(F)cc1)c1cccc(c1)-c1ccccc1 |w:2.2|
Show InChI InChI=1S/C21H17FN2O2/c1-15(24-26-21(25)23-20-12-10-19(22)11-13-20)17-8-5-9-18(14-17)16-6-3-2-4-7-16/h2-14H,1H3,(H,23,25)
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n/an/a 17n/an/an/an/an/an/a



Università degli Studi di Milano

Curated by ChEMBL


Assay Description
Inhibition of mouse brain FAAH assessed as conversion of [3H-ethanolamine]AEA to [3H]ethanolamine by scintillation counting


Bioorg Med Chem Lett 20: 4406-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.050
BindingDB Entry DOI: 10.7270/Q24Q7V5B
More data for this
Ligand-Target Pair
Histone deacetylase 5


(Homo sapiens (Human))
BDBM50005711
PNG
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)
Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r|
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/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1
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n/an/a 17n/an/an/an/an/an/a



Universit£ di Milano

Curated by ChEMBL


Assay Description
Inhibition of human HDAC5 using fluorogenic tetrapeptide RHKKAc as substrate


Eur J Med Chem 79: 251-9 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.021
BindingDB Entry DOI: 10.7270/Q2V989KV
More data for this
Ligand-Target Pair
Histone Deacetylase 10 (HDAC10)


(Homo sapiens (Human))
BDBM50005711
PNG
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)
Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r|
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/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Universit£ di Milano

Curated by ChEMBL


Assay Description
Inhibition of human HDAC10 using fluorogenic tetrapeptide RHKKAc as substrate


Eur J Med Chem 79: 251-9 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.021
BindingDB Entry DOI: 10.7270/Q2V989KV
More data for this
Ligand-Target Pair
Histone deacetylase 7


(Homo sapiens (Human))
BDBM50005711
PNG
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)
Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r|
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/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1
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n/an/a 23n/an/an/an/an/an/a



Universit£ di Milano

Curated by ChEMBL


Assay Description
Inhibition of human HDAC7 using fluorogenic tetrapeptide RHKKAc as substrate


Eur J Med Chem 79: 251-9 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.021
BindingDB Entry DOI: 10.7270/Q2V989KV
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50308722
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]-[#6]-[#6]=[#7]-[#7]-[#6](=O)-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6](=O)-[#7]-[#6]-c4ccc(-[#6]-[#6@@H]-5-[#7]-[#6](=O)-[#6@@H](-[#6]-c6ccccc6)-[#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]-5=O)cc4)c3-[#6]-n1c2=O |r,w:24.26|
Show InChI InChI=1S/C62H73N13O16/c1-2-62(87)43-28-49-54-41(32-75(49)59(85)42(43)33-91-60(62)86)39(40-12-6-7-14-44(40)70-54)13-8-21-68-74-52(78)35-90-25-23-88-22-24-89-34-51(77)66-30-38-18-16-37(17-19-38)27-47-56(82)71-45(15-9-20-65-61(63)64)55(81)67-31-50(76)69-48(29-53(79)80)58(84)73-46(57(83)72-47)26-36-10-4-3-5-11-36/h3-7,10-12,14,16-19,21,28,45-48,87H,2,8-9,13,15,20,22-27,29-35H2,1H3,(H,66,77)(H,67,81)(H,69,76)(H,71,82)(H,72,83)(H,73,84)(H,74,78)(H,79,80)(H4,63,64,65)/t45-,46+,47-,48-,62-/m0/s1
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n/an/a 23n/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
Anandamide amidohydrolase


(Mus musculus (mouse))
BDBM50323049
PNG
(1-Biphenyl-3-yl-ethanone, O-(4-methoxyphenylaminoc...)
Show SMILES COc1ccc(NC(=O)ON=C(C)c2cccc(c2)-c2ccccc2)cc1 |w:10.9|
Show InChI InChI=1S/C22H20N2O3/c1-16(18-9-6-10-19(15-18)17-7-4-3-5-8-17)24-27-22(25)23-20-11-13-21(26-2)14-12-20/h3-15H,1-2H3,(H,23,25)
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n/an/a 28n/an/an/an/an/an/a



Università degli Studi di Milano

Curated by ChEMBL


Assay Description
Inhibition of mouse brain FAAH assessed as conversion of [3H-ethanolamine]AEA to [3H]ethanolamine by scintillation counting


Bioorg Med Chem Lett 20: 4406-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.050
BindingDB Entry DOI: 10.7270/Q24Q7V5B
More data for this
Ligand-Target Pair
Histone deacetylase 6


(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 29n/an/an/an/an/an/a



Universit£ di Milano

Curated by ChEMBL


Assay Description
Inhibition of human HDAC6 using fluorogenic tetrapeptide RHKKAc as substrate


Eur J Med Chem 79: 251-9 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.021
BindingDB Entry DOI: 10.7270/Q2V989KV
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50445864
PNG
(CHEMBL3105398)
Show SMILES O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C20H20N4O4/c25-18(8-7-17-21-15-5-2-1-4-14(15)19(26)22-17)23-9-11-24(12-10-23)20(27)16-6-3-13-28-16/h1-6,13H,7-12H2,(H,21,22,26)
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n/an/a 29n/an/an/an/an/an/a



R&D Sigma-Tau Industrie Farmaceutiche Riunite S.p.A.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human PARP-1 expressed in Escherichia coli after 30 mins by fluorescence-based assay


Bioorg Med Chem Lett 24: 462-6 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.048
BindingDB Entry DOI: 10.7270/Q26H4JV0
More data for this
Ligand-Target Pair
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