new BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 226 hits with Last Name = 'penco' 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
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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MMDB
PC cid
PC sid
UniChem
Article
PubMed
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))
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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
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
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
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
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
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)
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
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
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)
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
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
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)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
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
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)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
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
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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

DrugBank
PC cid
PC sid
PDB
UniChem
PubMed
n/an/a 2n/an/an/an/an/an/a



Ronzoni Institute for Chemical and Biochem. Research

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin) incubated for 1 hr by fluor de lys substrate based fluorescence method


Bioorg Med Chem 23: 6785-93 (2015)


BindingDB Entry DOI: 10.7270/Q21N82XF
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50183594
PNG
(CHEMBL203693 | c[RGDf-(S)-alpha-TfmV])
Show SMILES [#6]-[#6](-[#6])[C@@]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)C(F)(F)F
Show InChI InChI=1S/C27H37F3N8O7/c1-14(2)26(27(28,29)30)24(45)37-16(9-6-10-33-25(31)32)21(42)34-13-19(39)35-18(12-20(40)41)22(43)36-17(23(44)38-26)11-15-7-4-3-5-8-15/h3-5,7-8,14,16-18H,6,9-13H2,1-2H3,(H,34,42)(H,35,39)(H,36,43)(H,37,45)(H,38,44)(H,40,41)(H4,31,32,33)/t16-,17+,18-,26-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.40n/an/an/an/an/an/a



Istituto di Ricerche Chimiche e Biochimiche G. Ronzoni

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from 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/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
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
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
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
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
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50354086
PNG
(FK-228 | Istodax | ROMIDEPSIN)
Show SMILES C\C=C1/NC(=O)[C@@H](CS)NC(=O)[C@H](CC(=O)C[C@H](OC(=O)[C@@H](NC1=O)C(C)C)\C=C\CCS)C(C)C |r|
Show InChI InChI=1S/C25H39N3O6S2/c1-6-19-23(31)28-21(15(4)5)25(33)34-17(9-7-8-10-35)11-16(29)12-18(14(2)3)22(30)27-20(13-36)24(32)26-19/h6-7,9,14-15,17-18,20-21,35-36H,8,10-13H2,1-5H3,(H,26,32)(H,27,30)(H,28,31)/b9-7+,19-6-/t17-,18-,20-,21+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 4n/an/an/an/an/an/a



Ronzoni Institute for Chemical and Biochem. Research

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin) incubated for 1 hr by fluor de lys substrate based fluorescence method


Bioorg Med Chem 23: 6785-93 (2015)


BindingDB Entry DOI: 10.7270/Q21N82XF
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)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

MMDB
PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
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
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
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/ITGB5


(Homo sapiens (Human))
BDBM50183587
PNG
(CHEMBL379911 | c[RGDf-(S,R)-alpha-Dfm-F])
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)C([#6]-c2ccccc2)([#7]-[#6](=O)-[#6@@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6]-1=O)[#6](F)F
Show InChI InChI=1S/C31H38F2N8O7/c32-28(33)31(16-19-10-5-2-6-11-19)29(48)40-20(12-7-13-36-30(34)35)25(45)37-17-23(42)38-22(15-24(43)44)26(46)39-21(27(47)41-31)14-18-8-3-1-4-9-18/h1-6,8-11,20-22,28H,7,12-17H2,(H,37,45)(H,38,42)(H,39,46)(H,40,48)(H,41,47)(H,43,44)(H4,34,35,36)/t20-,21+,22-,31?/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.5n/an/an/an/an/an/a



Istituto di Ricerche Chimiche e Biochimiche G. Ronzoni

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from 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/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
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
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
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
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
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
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50183582
PNG
(CHEMBL413574 | c[RGDf-(S)-N-Me-alpha-TfmF])
Show SMILES [#6]-[#7]1-[#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](=O)[C@@]1([#6]-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C32H39F3N8O7/c1-43-28(49)23(15-19-9-4-2-5-10-19)41-27(48)22(16-25(45)46)40-24(44)18-39-26(47)21(13-8-14-38-30(36)37)42-29(50)31(43,32(33,34)35)17-20-11-6-3-7-12-20/h2-7,9-12,21-23H,8,13-18H2,1H3,(H,39,47)(H,40,44)(H,41,48)(H,42,50)(H,45,46)(H4,36,37,38)/t21-,22-,23+,31-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7.70n/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
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)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
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
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)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
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
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50183593
PNG
(CHEMBL379056 | c[RGD-(S)-alpha-TfmfV])
Show SMILES [#6]-[#6](-[#6])-[#6@@H]-1-[#7]-[#6](=O)[C@]([#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)C(F)(F)F
Show InChI InChI=1S/C27H37F3N8O7/c1-14(2)20-23(44)36-16(9-6-10-33-25(31)32)21(42)34-13-18(39)35-17(11-19(40)41)22(43)38-26(24(45)37-20,27(28,29)30)12-15-7-4-3-5-8-15/h3-5,7-8,14,16-17,20H,6,9-13H2,1-2H3,(H,34,42)(H,35,39)(H,36,44)(H,37,45)(H,38,43)(H,40,41)(H4,31,32,33)/t16-,17-,20-,26-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 10.0n/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/ITGB3


(Homo sapiens (Human))
BDBM50183590
PNG
(CHEMBL380434 | c(RGDfF))
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6]-1=O
Show InChI InChI=1S/C30H38N8O7/c31-30(32)33-13-7-12-20-26(42)34-17-24(39)35-23(16-25(40)41)29(45)38-22(15-19-10-5-2-6-11-19)28(44)37-21(27(43)36-20)14-18-8-3-1-4-9-18/h1-6,8-11,20-23H,7,12-17H2,(H,34,42)(H,35,39)(H,36,43)(H,37,44)(H,38,45)(H,40,41)(H4,31,32,33)/t20-,21-,22+,23-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 10.3n/an/an/an/an/an/a



Istituto di Ricerche Chimiche e Biochimiche G. Ronzoni

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from AlphaVbeta3 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/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
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
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
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
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
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50183590
PNG
(CHEMBL380434 | c(RGDfF))
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6]-1=O
Show InChI InChI=1S/C30H38N8O7/c31-30(32)33-13-7-12-20-26(42)34-17-24(39)35-23(16-25(40)41)29(45)38-22(15-19-10-5-2-6-11-19)28(44)37-21(27(43)36-20)14-18-8-3-1-4-9-18/h1-6,8-11,20-23H,7,12-17H2,(H,34,42)(H,35,39)(H,36,43)(H,37,44)(H,38,45)(H,40,41)(H4,31,32,33)/t20-,21-,22+,23-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 15.7n/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
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)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
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
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50183582
PNG
(CHEMBL413574 | c[RGDf-(S)-N-Me-alpha-TfmF])
Show SMILES [#6]-[#7]1-[#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](=O)[C@@]1([#6]-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C32H39F3N8O7/c1-43-28(49)23(15-19-9-4-2-5-10-19)41-27(48)22(16-25(45)46)40-24(44)18-39-26(47)21(13-8-14-38-30(36)37)42-29(50)31(43,32(33,34)35)17-20-11-6-3-7-12-20/h2-7,9-12,21-23H,8,13-18H2,1H3,(H,39,47)(H,40,44)(H,41,48)(H,42,50)(H,45,46)(H4,36,37,38)/t21-,22-,23+,31-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 18.8n/an/an/an/an/an/a



Istituto di Ricerche Chimiche e Biochimiche G. Ronzoni

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from AlphaVbeta3 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/ITGB3


(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
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MMDB
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 18.9n/an/an/an/an/an/a



Istituto di Ricerche Chimiche e Biochimiche G. Ronzoni

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from AlphaVbeta3 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/ITGB3


(Homo sapiens (Human))
BDBM50183585
PNG
(CHEMBL383747 | c(RGDfMeF))
Show SMILES [#6]-[#7]-1-[#6@@H](-[#6]-c2ccccc2)-[#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]-[#6@H](-[#6]-c2ccccc2)-[#6]-1=O
Show InChI InChI=1S/C31H40N8O7/c1-39-24(16-20-11-6-3-7-12-20)29(45)37-21(13-8-14-34-31(32)33)27(43)35-18-25(40)36-22(17-26(41)42)28(44)38-23(30(39)46)15-19-9-4-2-5-10-19/h2-7,9-12,21-24H,8,13-18H2,1H3,(H,35,43)(H,36,40)(H,37,45)(H,38,44)(H,41,42)(H4,32,33,34)/t21-,22-,23+,24-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 19.8n/an/an/an/an/an/a



Istituto di Ricerche Chimiche e Biochimiche G. Ronzoni

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from AlphaVbeta3 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))
BDBM50183585
PNG
(CHEMBL383747 | c(RGDfMeF))
Show SMILES [#6]-[#7]-1-[#6@@H](-[#6]-c2ccccc2)-[#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]-[#6@H](-[#6]-c2ccccc2)-[#6]-1=O
Show InChI InChI=1S/C31H40N8O7/c1-39-24(16-20-11-6-3-7-12-20)29(45)37-21(13-8-14-34-31(32)33)27(43)35-18-25(40)36-22(17-26(41)42)28(44)38-23(30(39)46)15-19-9-4-2-5-10-19/h2-7,9-12,21-24H,8,13-18H2,1H3,(H,35,43)(H,36,40)(H,37,45)(H,38,44)(H,41,42)(H4,32,33,34)/t21-,22-,23+,24-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 19.8n/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))
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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
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)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
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
ITGAV/ITGB3


(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
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 29n/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))
BDBM50316226
PNG
((S)-2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-car...)
Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(cc1)[C@@H]1CCCNC1 |r|
Show InChI InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Patents

PDB
Article
PubMed
n/an/a 32n/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))
BDBM50183592
PNG
(CHEMBL204309 | c[RGDf-(S)-alpha-TfmF])
Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)[C@]([#6]-c2ccccc2)([#7]-[#6](=O)-[#6@@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6]-1=O)C(F)(F)F
Show InChI InChI=1S/C31H37F3N8O7/c32-31(33,34)30(16-19-10-5-2-6-11-19)28(49)41-20(12-7-13-37-29(35)36)25(46)38-17-23(43)39-22(15-24(44)45)26(47)40-21(27(48)42-30)14-18-8-3-1-4-9-18/h1-6,8-11,20-22H,7,12-17H2,(H,38,46)(H,39,43)(H,40,47)(H,41,49)(H,42,48)(H,44,45)(H4,35,36,37)/t20-,21+,22-,30-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 35.5n/an/an/an/an/an/a



Istituto di Ricerche Chimiche e Biochimiche G. Ronzoni

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from AlphaVbeta3 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/ITGB3


(Homo sapiens (Human))
BDBM50183594
PNG
(CHEMBL203693 | c[RGDf-(S)-alpha-TfmV])
Show SMILES [#6]-[#6](-[#6])[C@@]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)C(F)(F)F
Show InChI InChI=1S/C27H37F3N8O7/c1-14(2)26(27(28,29)30)24(45)37-16(9-6-10-33-25(31)32)21(42)34-13-19(39)35-18(12-20(40)41)22(43)36-17(23(44)38-26)11-15-7-4-3-5-8-15/h3-5,7-8,14,16-18H,6,9-13H2,1-2H3,(H,34,42)(H,35,39)(H,36,43)(H,37,45)(H,38,44)(H,40,41)(H4,31,32,33)/t16-,17+,18-,26-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 36.3n/an/an/an/an/an/a



Istituto di Ricerche Chimiche e Biochimiche G. Ronzoni

Curated by ChEMBL


Assay Description
Displacement of [125I]echistatin from AlphaVbeta3 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/ITGB3


(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
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 38n/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 8


(Homo sapiens (Human))
BDBM50354086
PNG
(FK-228 | Istodax | ROMIDEPSIN)
Show SMILES C\C=C1/NC(=O)[C@@H](CS)NC(=O)[C@H](CC(=O)C[C@H](OC(=O)[C@@H](NC1=O)C(C)C)\C=C\CCS)C(C)C |r|
Show InChI InChI=1S/C25H39N3O6S2/c1-6-19-23(31)28-21(15(4)5)25(33)34-17(9-7-8-10-35)11-16(29)12-18(14(2)3)22(30)27-20(13-36)24(32)26-19/h6-7,9,14-15,17-18,20-21,35-36H,8,10-13H2,1-5H3,(H,26,32)(H,27,30)(H,28,31)/b9-7+,19-6-/t17-,18-,20-,21+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/a 40n/an/an/an/an/an/a



Ronzoni Institute for Chemical and Biochem. Research

Curated by ChEMBL


Assay Description
Inhibition of HDAC8 (unknown origin) incubated for 1 hr by fluor de lys substrate based fluorescence method


Bioorg Med Chem 23: 6785-93 (2015)


BindingDB Entry DOI: 10.7270/Q21N82XF
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(Homo sapiens (Human))
BDBM50183584
PNG
(CHEMBL203077 | c[RGDf-(R)-alpha-TfmV])
Show SMILES [#6]-[#6](-[#6])[C@]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)C(F)(F)F
Show InChI InChI=1S/C27H37F3N8O7/c1-14(2)26(27(28,29)30)24(45)37-16(9-6-10-33-25(31)32)21(42)34-13-19(39)35-18(12-20(40)41)22(43)36-17(23(44)38-26)11-15-7-4-3-5-8-15/h3-5,7-8,14,16-18H,6,9-13H2,1-2H3,(H,34,42)(H,35,39)(H,36,43)(H,37,45)(H,38,44)(H,40,41)(H4,31,32,33)/t16-,17+,18-,26+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 42.8n/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
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50246572
PNG
(4-(4-hydroxyphenyl)-2,3-bis(2-methoxyethylidene)-1...)
Show SMILES COc1cc2n(C)c3c(c(c[nH]c3=O)-c3ccc(O)cc3)c2cc1OC
Show InChI InChI=1S/C20H18N2O4/c1-22-15-9-17(26-3)16(25-2)8-13(15)18-14(10-21-20(24)19(18)22)11-4-6-12(23)7-5-11/h4-10,23H,1-3H3,(H,21,24)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 60n/an/an/an/an/an/a



Universita di Milano

Curated by ChEMBL


Assay Description
Inhibition of recombinant RET active protein (unknown origin) by immunoblotting


J Med Chem 51: 7777-87 (2008)


Article DOI: 10.1021/jm8007823
BindingDB Entry DOI: 10.7270/Q2DN44X5
More data for this
Ligand-Target Pair
ITGAV/ITGB5


(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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 60n/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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

DrugBank
PC cid
PC sid
PDB
UniChem
PDB
PubMed
n/an/a 65n/an/an/an/an/an/a



Ronzoni Institute for Chemical and Biochem. Research

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) incubated for 1 hr by fluor de lys substrate based fluorescence method


Bioorg Med Chem 23: 6785-93 (2015)


BindingDB Entry DOI: 10.7270/Q21N82XF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Anandamide amidohydrolase


(Mus musculus (mouse))
BDBM50323052
PNG
(1-Biphenyl-3-yl-ethanone, O-(phenylaminocarbonyl)o...)
Show SMILES CC(=NOC(=O)Nc1ccccc1)c1cccc(c1)-c1ccccc1 |w:2.2|
Show InChI InChI=1S/C21H18N2O2/c1-16(23-25-21(24)22-20-13-6-3-7-14-20)18-11-8-12-19(15-18)17-9-4-2-5-10-17/h2-15H,1H3,(H,22,24)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 69n/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
Displayed 1 to 50 (of 226 total )  |  Next  |  Last  >>
Jump to: