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Compile Data Set for Download or QSAR

Found 20 hits with Last Name = 'desperati' and Initial = 'v'   
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
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM124951
PNG
(US8765972, 4)
Show SMILES C[C@@H]1N(C2CCN(CC2)C2CCCCC2)C(=O)c2c1cccc2C(N)=O |r|
Show InChI InChI=1S/C21H29N3O2/c1-14-17-8-5-9-18(20(22)25)19(17)21(26)24(14)16-10-12-23(13-11-16)15-6-3-2-4-7-15/h5,8-9,14-16H,2-4,6-7,10-13H2,1H3,(H2,22,25)/t14-/m0/s1
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n/an/a 27n/an/an/an/an/an/a



Nerviano Medical Sciences S.r.l.

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human HeLa cells assessed as reduction in H2O2-induced PAR formation incubated for 30 mins followed by H2O2 addition for 15 mi...


ACS Med Chem Lett 10: 534-538 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00569
BindingDB Entry DOI: 10.7270/Q2VQ365G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM124950
PNG
(US8765972, 3)
Show SMILES CC1N(C2CCN(CC2)C2CCCCC2)C(=O)c2c1cccc2C(N)=O
Show InChI InChI=1S/C21H29N3O2/c1-14-17-8-5-9-18(20(22)25)19(17)21(26)24(14)16-10-12-23(13-11-16)15-6-3-2-4-7-15/h5,8-9,14-16H,2-4,6-7,10-13H2,1H3,(H2,22,25)
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n/an/a 50n/an/an/an/an/an/a



Nerviano Medical Sciences S.r.l.

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human HeLa cells assessed as reduction in H2O2-induced PAR formation incubated for 30 mins followed by H2O2 addition for 15 mi...


ACS Med Chem Lett 10: 534-538 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00569
BindingDB Entry DOI: 10.7270/Q2VQ365G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM124952
PNG
(US8765972, 5)
Show SMILES C[C@H]1N(C2CCN(CC2)C2CCCCC2)C(=O)c2c1cccc2C(N)=O |r|
Show InChI InChI=1S/C21H29N3O2/c1-14-17-8-5-9-18(20(22)25)19(17)21(26)24(14)16-10-12-23(13-11-16)15-6-3-2-4-7-15/h5,8-9,14-16H,2-4,6-7,10-13H2,1H3,(H2,22,25)/t14-/m1/s1
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n/an/a 162n/an/an/an/an/an/a



Nerviano Medical Sciences S.r.l.

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human HeLa cells assessed as reduction in H2O2-induced PAR formation incubated for 30 mins followed by H2O2 addition for 15 mi...


ACS Med Chem Lett 10: 534-538 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00569
BindingDB Entry DOI: 10.7270/Q2VQ365G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM124950
PNG
(US8765972, 3)
Show SMILES CC1N(C2CCN(CC2)C2CCCCC2)C(=O)c2c1cccc2C(N)=O
Show InChI InChI=1S/C21H29N3O2/c1-14-17-8-5-9-18(20(22)25)19(17)21(26)24(14)16-10-12-23(13-11-16)15-6-3-2-4-7-15/h5,8-9,14-16H,2-4,6-7,10-13H2,1H3,(H2,22,25)
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n/an/a 600n/an/an/an/an/an/a



Nerviano Medical Sciences S.r.l.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


ACS Med Chem Lett 10: 534-538 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00569
BindingDB Entry DOI: 10.7270/Q2VQ365G
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM124945
PNG
(US8765972, 127)
Show SMILES CC1N(C2CCN(CC2)C2CCCCC2)C(=O)c2c1cc(F)cc2C(N)=O
Show InChI InChI=1S/C21H28FN3O2/c1-13-17-11-14(22)12-18(20(23)26)19(17)21(27)25(13)16-7-9-24(10-8-16)15-5-3-2-4-6-15/h11-13,15-16H,2-10H2,1H3,(H2,23,26)
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n/an/a 640n/an/an/an/an/an/a



Nerviano Medical Sciences S.r.l.

Curated by ChEMBL


Assay Description
Inhibition of PARP1 in human HeLa cells assessed as reduction in H2O2-induced PAR formation incubated for 30 mins followed by H2O2 addition for 15 mi...


ACS Med Chem Lett 10: 534-538 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00569
BindingDB Entry DOI: 10.7270/Q2VQ365G
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM124950
PNG
(US8765972, 3)
Show SMILES CC1N(C2CCN(CC2)C2CCCCC2)C(=O)c2c1cccc2C(N)=O
Show InChI InChI=1S/C21H29N3O2/c1-14-17-8-5-9-18(20(22)25)19(17)21(26)24(14)16-10-12-23(13-11-16)15-6-3-2-4-7-15/h5,8-9,14-16H,2-4,6-7,10-13H2,1H3,(H2,22,25)
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n/an/a 4.90E+3n/an/an/an/an/an/a



Nerviano Medical Sciences S.r.l.

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 (unknown origin)


ACS Med Chem Lett 10: 534-538 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00569
BindingDB Entry DOI: 10.7270/Q2VQ365G
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM124951
PNG
(US8765972, 4)
Show SMILES C[C@@H]1N(C2CCN(CC2)C2CCCCC2)C(=O)c2c1cccc2C(N)=O |r|
Show InChI InChI=1S/C21H29N3O2/c1-14-17-8-5-9-18(20(22)25)19(17)21(26)24(14)16-10-12-23(13-11-16)15-6-3-2-4-7-15/h5,8-9,14-16H,2-4,6-7,10-13H2,1H3,(H2,22,25)/t14-/m0/s1
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n/an/a>3.10E+4n/an/an/an/an/an/a



Nerviano Medical Sciences S.r.l.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


ACS Med Chem Lett 10: 534-538 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00569
BindingDB Entry DOI: 10.7270/Q2VQ365G
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM124951
PNG
(US8765972, 4)
Show SMILES C[C@@H]1N(C2CCN(CC2)C2CCCCC2)C(=O)c2c1cccc2C(N)=O |r|
Show InChI InChI=1S/C21H29N3O2/c1-14-17-8-5-9-18(20(22)25)19(17)21(26)24(14)16-10-12-23(13-11-16)15-6-3-2-4-7-15/h5,8-9,14-16H,2-4,6-7,10-13H2,1H3,(H2,22,25)/t14-/m0/s1
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n/an/a>3.10E+4n/an/an/an/an/an/a



Nerviano Medical Sciences S.r.l.

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 (unknown origin)


ACS Med Chem Lett 10: 534-538 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00569
BindingDB Entry DOI: 10.7270/Q2VQ365G
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM124951
PNG
(US8765972, 4)
Show SMILES C[C@@H]1N(C2CCN(CC2)C2CCCCC2)C(=O)c2c1cccc2C(N)=O |r|
Show InChI InChI=1S/C21H29N3O2/c1-14-17-8-5-9-18(20(22)25)19(17)21(26)24(14)16-10-12-23(13-11-16)15-6-3-2-4-7-15/h5,8-9,14-16H,2-4,6-7,10-13H2,1H3,(H2,22,25)/t14-/m0/s1
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n/an/an/a<30n/an/an/an/an/a



Nerviano Medical Sciences S.r.l.

Curated by ChEMBL


Assay Description
Displacement of fluorescent probe from human recombinant full length His-tagged PARP1 by fluorescent polarization assay


ACS Med Chem Lett 10: 534-538 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00569
BindingDB Entry DOI: 10.7270/Q2VQ365G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))
BDBM124950
PNG
(US8765972, 3)
Show SMILES CC1N(C2CCN(CC2)C2CCCCC2)C(=O)c2c1cccc2C(N)=O
Show InChI InChI=1S/C21H29N3O2/c1-14-17-8-5-9-18(20(22)25)19(17)21(26)24(14)16-10-12-23(13-11-16)15-6-3-2-4-7-15/h5,8-9,14-16H,2-4,6-7,10-13H2,1H3,(H2,22,25)
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n/an/an/a>1.00E+4n/an/an/an/an/a



Nerviano Medical Sciences S.r.l.

Curated by ChEMBL


Assay Description
Displacement of fluorescent probe from human recombinant full length His-tagged PARP2 by fluorescent polarization assay


ACS Med Chem Lett 10: 534-538 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00569
BindingDB Entry DOI: 10.7270/Q2VQ365G
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))
BDBM124950
PNG
(US8765972, 3)
Show SMILES CC1N(C2CCN(CC2)C2CCCCC2)C(=O)c2c1cccc2C(N)=O
Show InChI InChI=1S/C21H29N3O2/c1-14-17-8-5-9-18(20(22)25)19(17)21(26)24(14)16-10-12-23(13-11-16)15-6-3-2-4-7-15/h5,8-9,14-16H,2-4,6-7,10-13H2,1H3,(H2,22,25)
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n/an/an/a>1.00E+4n/an/an/an/an/a



Nerviano Medical Sciences S.r.l.

Curated by ChEMBL


Assay Description
Displacement of fluorescent probe from human recombinant His-tagged TNKS1 catalytic domain (1091-1325 residues) by fluorescent polarization assay


ACS Med Chem Lett 10: 534-538 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00569
BindingDB Entry DOI: 10.7270/Q2VQ365G
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))
BDBM124951
PNG
(US8765972, 4)
Show SMILES C[C@@H]1N(C2CCN(CC2)C2CCCCC2)C(=O)c2c1cccc2C(N)=O |r|
Show InChI InChI=1S/C21H29N3O2/c1-14-17-8-5-9-18(20(22)25)19(17)21(26)24(14)16-10-12-23(13-11-16)15-6-3-2-4-7-15/h5,8-9,14-16H,2-4,6-7,10-13H2,1H3,(H2,22,25)/t14-/m0/s1
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n/an/an/a>1.00E+4n/an/an/an/an/a



Nerviano Medical Sciences S.r.l.

Curated by ChEMBL


Assay Description
Displacement of fluorescent probe from human recombinant His-tagged TNKS1 catalytic domain (1091-1325 residues) by fluorescent polarization assay


ACS Med Chem Lett 10: 534-538 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00569
BindingDB Entry DOI: 10.7270/Q2VQ365G
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM124951
PNG
(US8765972, 4)
Show SMILES C[C@@H]1N(C2CCN(CC2)C2CCCCC2)C(=O)c2c1cccc2C(N)=O |r|
Show InChI InChI=1S/C21H29N3O2/c1-14-17-8-5-9-18(20(22)25)19(17)21(26)24(14)16-10-12-23(13-11-16)15-6-3-2-4-7-15/h5,8-9,14-16H,2-4,6-7,10-13H2,1H3,(H2,22,25)/t14-/m0/s1
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n/an/an/a 16n/an/an/an/an/a



Nerviano Medical Sciences S.r.l.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant His/GST-tagged PARP1 catalytic domain (655-end residues) by surface plasma resonance method


ACS Med Chem Lett 10: 534-538 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00569
BindingDB Entry DOI: 10.7270/Q2VQ365G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein mono-ADP-ribosyltransferase PARP3


(Homo sapiens (Human))
BDBM124951
PNG
(US8765972, 4)
Show SMILES C[C@@H]1N(C2CCN(CC2)C2CCCCC2)C(=O)c2c1cccc2C(N)=O |r|
Show InChI InChI=1S/C21H29N3O2/c1-14-17-8-5-9-18(20(22)25)19(17)21(26)24(14)16-10-12-23(13-11-16)15-6-3-2-4-7-15/h5,8-9,14-16H,2-4,6-7,10-13H2,1H3,(H2,22,25)/t14-/m0/s1
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n/an/an/a>1.00E+4n/an/an/an/an/a



Nerviano Medical Sciences S.r.l.

Curated by ChEMBL


Assay Description
Displacement of fluorescent probe from human recombinant His/GST-tagged PARP3 by fluorescent polarization assay


ACS Med Chem Lett 10: 534-538 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00569
BindingDB Entry DOI: 10.7270/Q2VQ365G
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM124950
PNG
(US8765972, 3)
Show SMILES CC1N(C2CCN(CC2)C2CCCCC2)C(=O)c2c1cccc2C(N)=O
Show InChI InChI=1S/C21H29N3O2/c1-14-17-8-5-9-18(20(22)25)19(17)21(26)24(14)16-10-12-23(13-11-16)15-6-3-2-4-7-15/h5,8-9,14-16H,2-4,6-7,10-13H2,1H3,(H2,22,25)
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n/an/an/a<30n/an/an/an/an/a



Nerviano Medical Sciences S.r.l.

Curated by ChEMBL


Assay Description
Displacement of fluorescent probe from human recombinant full length His-tagged PARP1 by fluorescent polarization assay


ACS Med Chem Lett 10: 534-538 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00569
BindingDB Entry DOI: 10.7270/Q2VQ365G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM124945
PNG
(US8765972, 127)
Show SMILES CC1N(C2CCN(CC2)C2CCCCC2)C(=O)c2c1cc(F)cc2C(N)=O
Show InChI InChI=1S/C21H28FN3O2/c1-13-17-11-14(22)12-18(20(23)26)19(17)21(27)25(13)16-7-9-24(10-8-16)15-5-3-2-4-6-15/h11-13,15-16H,2-10H2,1H3,(H2,23,26)
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n/an/an/a 60n/an/an/an/an/a



Nerviano Medical Sciences S.r.l.

Curated by ChEMBL


Assay Description
Displacement of fluorescent probe from human recombinant full length His-tagged PARP1 by fluorescent polarization assay


ACS Med Chem Lett 10: 534-538 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00569
BindingDB Entry DOI: 10.7270/Q2VQ365G
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM124952
PNG
(US8765972, 5)
Show SMILES C[C@H]1N(C2CCN(CC2)C2CCCCC2)C(=O)c2c1cccc2C(N)=O |r|
Show InChI InChI=1S/C21H29N3O2/c1-14-17-8-5-9-18(20(22)25)19(17)21(26)24(14)16-10-12-23(13-11-16)15-6-3-2-4-7-15/h5,8-9,14-16H,2-4,6-7,10-13H2,1H3,(H2,22,25)/t14-/m1/s1
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n/an/an/a 1.76E+3n/an/an/an/an/a



Nerviano Medical Sciences S.r.l.

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant His/GST-tagged PARP1 catalytic domain (655-end residues) by surface plasma resonance method


ACS Med Chem Lett 10: 534-538 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00569
BindingDB Entry DOI: 10.7270/Q2VQ365G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein mono-ADP-ribosyltransferase PARP3


(Homo sapiens (Human))
BDBM124950
PNG
(US8765972, 3)
Show SMILES CC1N(C2CCN(CC2)C2CCCCC2)C(=O)c2c1cccc2C(N)=O
Show InChI InChI=1S/C21H29N3O2/c1-14-17-8-5-9-18(20(22)25)19(17)21(26)24(14)16-10-12-23(13-11-16)15-6-3-2-4-7-15/h5,8-9,14-16H,2-4,6-7,10-13H2,1H3,(H2,22,25)
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n/an/an/a>1.00E+4n/an/an/an/an/a



Nerviano Medical Sciences S.r.l.

Curated by ChEMBL


Assay Description
Displacement of fluorescent probe from human recombinant His/GST-tagged PARP3 by fluorescent polarization assay


ACS Med Chem Lett 10: 534-538 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00569
BindingDB Entry DOI: 10.7270/Q2VQ365G
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM124952
PNG
(US8765972, 5)
Show SMILES C[C@H]1N(C2CCN(CC2)C2CCCCC2)C(=O)c2c1cccc2C(N)=O |r|
Show InChI InChI=1S/C21H29N3O2/c1-14-17-8-5-9-18(20(22)25)19(17)21(26)24(14)16-10-12-23(13-11-16)15-6-3-2-4-7-15/h5,8-9,14-16H,2-4,6-7,10-13H2,1H3,(H2,22,25)/t14-/m1/s1
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n/an/an/a 1.32E+3n/an/an/an/an/a



Nerviano Medical Sciences S.r.l.

Curated by ChEMBL


Assay Description
Displacement of fluorescent probe from human recombinant full length His-tagged PARP1 by fluorescent polarization assay


ACS Med Chem Lett 10: 534-538 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00569
BindingDB Entry DOI: 10.7270/Q2VQ365G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))
BDBM124951
PNG
(US8765972, 4)
Show SMILES C[C@@H]1N(C2CCN(CC2)C2CCCCC2)C(=O)c2c1cccc2C(N)=O |r|
Show InChI InChI=1S/C21H29N3O2/c1-14-17-8-5-9-18(20(22)25)19(17)21(26)24(14)16-10-12-23(13-11-16)15-6-3-2-4-7-15/h5,8-9,14-16H,2-4,6-7,10-13H2,1H3,(H2,22,25)/t14-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/an/a>1.00E+4n/an/an/an/an/a



Nerviano Medical Sciences S.r.l.

Curated by ChEMBL


Assay Description
Displacement of fluorescent probe from human recombinant full length His-tagged PARP2 by fluorescent polarization assay


ACS Med Chem Lett 10: 534-538 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00569
BindingDB Entry DOI: 10.7270/Q2VQ365G
More data for this
Ligand-Target Pair