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PubMed code 26222319

Compile data set for download or QSAR
Found 192 hits of Enzyme Inhibition Constant Data   
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))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


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


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM138344
PNG
(US8877944, 49)
Show SMILES Cc1cccc(CN2CCC(CN3Cc4cccc(C(N)=O)c4C3=O)CC2)c1
Show InChI InChI=1S/C23H27N3O2/c1-16-4-2-5-18(12-16)13-25-10-8-17(9-11-25)14-26-15-19-6-3-7-20(22(24)27)21(19)23(26)28/h2-7,12,17H,8-11,13-15H2,1H3,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


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


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM138354
PNG
(US8877944, 105)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(Cl)(Cl)CC3)C(=O)c12
Show InChI InChI=1S/C20H24Cl2FN3O2/c21-20(22)5-1-14(2-6-20)25-7-3-15(4-8-25)26-11-12-9-13(23)10-16(18(24)27)17(12)19(26)28/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


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


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM138325
PNG
(US8877944, 29)
Show SMILES NC(=O)c1cccc2CN(C3CCN(Cc4ccc5[nH]ccc5c4)CC3)C(=O)c12
Show InChI InChI=1S/C23H24N4O2/c24-22(28)19-3-1-2-17-14-27(23(29)21(17)19)18-7-10-26(11-8-18)13-15-4-5-20-16(12-15)6-9-25-20/h1-6,9,12,18,25H,7-8,10-11,13-14H2,(H2,24,28)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


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


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM138327
PNG
(US8877944, 31)
Show SMILES Cc1ccc(CN2CCC(CC2)N2Cc3cccc(C(N)=O)c3C2=O)cc1
Show InChI InChI=1S/C22H25N3O2/c1-15-5-7-16(8-6-15)13-24-11-9-18(10-12-24)25-14-17-3-2-4-19(21(23)26)20(17)22(25)27/h2-8,18H,9-14H2,1H3,(H2,23,26)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


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


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM138298
PNG
(US8877944, 7)
Show SMILES NC(=O)c1cccc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H25F2N3O2/c21-20(22)8-4-14(5-9-20)24-10-6-15(7-11-24)25-12-13-2-1-3-16(18(23)26)17(13)19(25)27/h1-3,14-15H,4-12H2,(H2,23,26)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


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


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50110830
PNG
(CHEMBL3605978)
Show SMILES NC(=O)c1cccc2CN(CCCN3CCCCC3)C(=O)c12
Show InChI InChI=1S/C17H23N3O2/c18-16(21)14-7-4-6-13-12-20(17(22)15(13)14)11-5-10-19-8-2-1-3-9-19/h4,6-7H,1-3,5,8-12H2,(H2,18,21)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


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


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50110809
PNG
(CHEMBL3606008)
Show SMILES NC(=O)c1cccc2CN(C3CCN(Cc4ccccn4)CC3)C(=O)c12
Show InChI InChI=1S/C20H22N4O2/c21-19(25)17-6-3-4-14-12-24(20(26)18(14)17)16-7-10-23(11-8-16)13-15-5-1-2-9-22-15/h1-6,9,16H,7-8,10-13H2,(H2,21,25)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


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


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM138350
PNG
(US8877944, 100)
Show SMILES NC(=O)c1cc(Cl)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24ClF2N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


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


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50110836
PNG
(CHEMBL3606017)
Show SMILES NC(=O)c1cccc2CN(C3CCN(CC3)C3CCOCC3)C(=O)c12
Show InChI InChI=1S/C19H25N3O3/c20-18(23)16-3-1-2-13-12-22(19(24)17(13)16)15-4-8-21(9-5-15)14-6-10-25-11-7-14/h1-3,14-15H,4-12H2,(H2,20,23)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


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


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50110811
PNG
(CHEMBL3606010)
Show SMILES NC(=O)c1cccc2CN(C3CCN(Cc4ccsc4)CC3)C(=O)c12
Show InChI InChI=1S/C19H21N3O2S/c20-18(23)16-3-1-2-14-11-22(19(24)17(14)16)15-4-7-21(8-5-15)10-13-6-9-25-12-13/h1-3,6,9,12,15H,4-5,7-8,10-11H2,(H2,20,23)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


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


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM138315
PNG
(US8877944, 19)
Show SMILES Cc1ccccc1CN1CCC(CC1)N1Cc2cccc(C(N)=O)c2C1=O
Show InChI InChI=1S/C22H25N3O2/c1-15-5-2-3-6-16(15)13-24-11-9-18(10-12-24)25-14-17-7-4-8-19(21(23)26)20(17)22(25)27/h2-8,18H,9-14H2,1H3,(H2,23,26)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


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


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50110823
PNG
(CHEMBL1329044)
Show SMILES CCCN1Cc2cccc(C(N)=O)c2C1=O
Show InChI InChI=1S/C12H14N2O2/c1-2-6-14-7-8-4-3-5-9(11(13)15)10(8)12(14)16/h3-5H,2,6-7H2,1H3,(H2,13,15)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


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


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM138310
PNG
(US8877944, 14)
Show SMILES Cn1cccc1CN1CCC(CC1)N1Cc2cccc(C(N)=O)c2C1=O
Show InChI InChI=1S/C20H24N4O2/c1-22-9-3-5-16(22)13-23-10-7-15(8-11-23)24-12-14-4-2-6-17(19(21)25)18(14)20(24)26/h2-6,9,15H,7-8,10-13H2,1H3,(H2,21,25)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


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


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM138351
PNG
(US8877944, 101)
Show SMILES NC(=O)c1ccc(F)c2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-16-2-1-14(18(24)27)17-15(16)11-26(19(17)28)13-5-9-25(10-6-13)12-3-7-20(22,23)8-4-12/h1-2,12-13H,3-11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


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


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50110834
PNG
(CHEMBL3605986)
Show SMILES NC(=O)c1cccc2CN(CC3CCN(Cc4ccccc4)CC3)C(=O)c12
Show InChI InChI=1S/C22H25N3O2/c23-21(26)19-8-4-7-18-15-25(22(27)20(18)19)14-17-9-11-24(12-10-17)13-16-5-2-1-3-6-16/h1-8,17H,9-15H2,(H2,23,26)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


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


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50110829
PNG
(CHEMBL3605976)
Show SMILES NC(=O)c1cccc2CN(CCCN3CCOCC3)C(=O)c12
Show InChI InChI=1S/C16H21N3O3/c17-15(20)13-4-1-3-12-11-19(16(21)14(12)13)6-2-5-18-7-9-22-10-8-18/h1,3-4H,2,5-11H2,(H2,17,20)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


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


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50110833
PNG
(CHEMBL3605983)
Show SMILES NC(=O)c1cccc2CN(CCN3CCc4ccccc4C3)C(=O)c12
Show InChI InChI=1S/C20H21N3O2/c21-19(24)17-7-3-6-16-13-23(20(25)18(16)17)11-10-22-9-8-14-4-1-2-5-15(14)12-22/h1-7H,8-13H2,(H2,21,24)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


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


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM138319
PNG
(US8877944, 23)
Show SMILES NC(=O)c1cccc2CN(C3CCN(Cc4cccc(c4)C(F)(F)F)CC3)C(=O)c12
Show InChI InChI=1S/C22H22F3N3O2/c23-22(24,25)16-5-1-3-14(11-16)12-27-9-7-17(8-10-27)28-13-15-4-2-6-18(20(26)29)19(15)21(28)30/h1-6,11,17H,7-10,12-13H2,(H2,26,29)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


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


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50110824
PNG
(CHEMBL3605967)
Show SMILES COCCCN1Cc2cccc(C(N)=O)c2C1=O
Show InChI InChI=1S/C13H16N2O3/c1-18-7-3-6-15-8-9-4-2-5-10(12(14)16)11(9)13(15)17/h2,4-5H,3,6-8H2,1H3,(H2,14,16)
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n/an/a 5.30E+3n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


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


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50110842
PNG
(CHEMBL3606006)
Show SMILES NC(=O)c1cccc2CN(C3CCN(Cc4ccncc4)CC3)C(=O)c12
Show InChI InChI=1S/C20H22N4O2/c21-19(25)17-3-1-2-15-13-24(20(26)18(15)17)16-6-10-23(11-7-16)12-14-4-8-22-9-5-14/h1-5,8-9,16H,6-7,10-13H2,(H2,21,25)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


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


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM138318
PNG
(US8877944, 22)
Show SMILES NC(=O)c1cccc2CN(C3CCN(Cc4ccc(Br)cc4)CC3)C(=O)c12
Show InChI InChI=1S/C21H22BrN3O2/c22-16-6-4-14(5-7-16)12-24-10-8-17(9-11-24)25-13-15-2-1-3-18(20(23)26)19(15)21(25)27/h1-7,17H,8-13H2,(H2,23,26)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


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


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM138306
PNG
(US8877944, 10)
Show SMILES CN(C)c1ccc(CN2CCC(CC2)N2Cc3cccc(C(N)=O)c3C2=O)cc1
Show InChI InChI=1S/C23H28N4O2/c1-25(2)18-8-6-16(7-9-18)14-26-12-10-19(11-13-26)27-15-17-4-3-5-20(22(24)28)21(17)23(27)29/h3-9,19H,10-15H2,1-2H3,(H2,24,28)
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n/an/a 6.60E+3n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


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


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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n/an/a 8.15E+3n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 in human liver microsomes after 20 mins by LC-MS/MS analysis


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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n/an/a 9.51E+3n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using midazolam as substrate after 10 mins by LC-MS/MS analysis


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM138321
PNG
(US8877944, 25)
Show SMILES Cc1cccc(CN2CCC(CC2)N2Cc3cccc(C(N)=O)c3C2=O)c1
Show InChI InChI=1S/C22H25N3O2/c1-15-4-2-5-16(12-15)13-24-10-8-18(9-11-24)25-14-17-6-3-7-19(21(23)26)20(17)22(25)27/h2-7,12,18H,8-11,13-14H2,1H3,(H2,23,26)
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n/an/a 9.90E+3n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


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


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human JAK1


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human FAK


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Tyrosine kinase non-receptor protein 2


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human ACK1


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human P38alpha


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human TYK2


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Ephrin type-A receptor 2


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human EphA2


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lyn


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human LYN


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human JAK3


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human ABL


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human LCK


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
PKC alpha and beta-2


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human PKCbeta


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human CDK2/CYCA


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human IR


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase NEK6


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human NEK6


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human TRKA


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Eukaryotic elongation factor 2 kinase


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human EEF2K


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Mitotic checkpoint serine/threonine-protein kinase BUB1


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human BUB1


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human PLK1


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human AUR1


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase ZAP-70


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human ZAP70


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human CHK1


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human JAK2


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase AKT1


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human AKT1


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human PDGFRb


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Pancreatic endoplasmic reticulum kinase (PERK)


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human PERK


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human PDK1


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PIM


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human PIM1


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human FLT3


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase MST4


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human MST4


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human MAPKAPK2


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-2


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human PIM2


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Activator of S phase kinase DBF4/Cell division cycle 7-related protein kinase


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human CDC7/DBF4


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase NIM1


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human NIM1


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase tousled-like 2


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human TLK2


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
MAP kinase-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human MNK2


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human GSK3beta


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human MPS1


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human VEGFR2


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human PKAalpha


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human ERK2


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
IGF-like family receptor 1


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human IGFR1


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human KIT


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human RET


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human MELK


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human IKK2


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PAK 4


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human PAK4


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human EGFR1


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human FGFR1


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase haspin


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human Haspin


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human MET


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BRK


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human BRK


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human SYK


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human AUR2


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50110841
PNG
(CHEMBL3605999)
Show SMILES NC(=O)c1cccc2CN(C3CCN(Cc4ccccc4Br)CC3)C(=O)c12
Show InChI InChI=1S/C21H22BrN3O2/c22-18-7-2-1-4-14(18)12-24-10-8-16(9-11-24)25-13-15-5-3-6-17(20(23)26)19(15)21(25)27/h1-7,16H,8-13H2,(H2,23,26)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


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


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human ALK


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50110808
PNG
(CHEMBL3606007)
Show SMILES NC(=O)c1cccc2CN(C3CCN(Cc4cccnc4)CC3)C(=O)c12
Show InChI InChI=1S/C20H22N4O2/c21-19(25)17-5-1-4-15-13-24(20(26)18(15)17)16-6-9-23(10-7-16)12-14-3-2-8-22-11-14/h1-5,8,11,16H,6-7,9-10,12-13H2,(H2,21,25)
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n/an/a 1.34E+4n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


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


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM138319
PNG
(US8877944, 23)
Show SMILES NC(=O)c1cccc2CN(C3CCN(Cc4cccc(c4)C(F)(F)F)CC3)C(=O)c12
Show InChI InChI=1S/C22H22F3N3O2/c23-22(24,25)16-5-1-3-14(11-16)12-27-9-7-17(8-10-27)28-13-15-4-2-6-18(20(26)29)19(15)21(28)30/h1-6,11,17H,7-10,12-13H2,(H2,26,29)
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n/an/an/a 46n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(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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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human HisGST-tagged PARP-2 catalytic domain by surface plasmon resonance analysis


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50110842
PNG
(CHEMBL3606006)
Show SMILES NC(=O)c1cccc2CN(C3CCN(Cc4ccncc4)CC3)C(=O)c12
Show InChI InChI=1S/C20H22N4O2/c21-19(25)17-3-1-2-15-13-24(20(26)18(15)17)16-6-10-23(11-7-16)12-14-4-8-22-9-5-14/h1-5,8-9,16H,6-7,10-13H2,(H2,21,25)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(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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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human HisGST-tagged PARP-2 catalytic domain by surface plasmon resonance analysis


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM50110824
PNG
(CHEMBL3605967)
Show SMILES COCCCN1Cc2cccc(C(N)=O)c2C1=O
Show InChI InChI=1S/C13H16N2O3/c1-18-7-3-6-15-8-9-4-2-5-10(12(14)16)11(9)13(15)17/h2,4-5H,3,6-8H2,1H3,(H2,14,16)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM138347
PNG
(US8877944, 106)
Show SMILES COCCN1CCC(CC1)N1Cc2cccc(C(N)=O)c2C1=O
Show InChI InChI=1S/C17H23N3O3/c1-23-10-9-19-7-5-13(6-8-19)20-11-12-3-2-4-14(16(18)21)15(12)17(20)22/h2-4,13H,5-11H2,1H3,(H2,18,21)
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n/an/an/a 113n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM50110828
PNG
(CHEMBL3605974)
Show SMILES NC(=O)c1cccc2CN(CCc3ccccn3)C(=O)c12
Show InChI InChI=1S/C16H15N3O2/c17-15(20)13-6-3-4-11-10-19(16(21)14(11)13)9-7-12-5-1-2-8-18-12/h1-6,8H,7,9-10H2,(H2,17,20)
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n/an/an/a<30n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50113459
PNG
(CHEMBL3605971)
Show SMILES NC(=O)c1cccc2CN(Cc3ccccc3)C(=O)c12
Show InChI InChI=1S/C16H14N2O2/c17-15(19)13-8-4-7-12-10-18(16(20)14(12)13)9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H2,17,19)
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n/an/an/a 320n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM138327
PNG
(US8877944, 31)
Show SMILES Cc1ccc(CN2CCC(CC2)N2Cc3cccc(C(N)=O)c3C2=O)cc1
Show InChI InChI=1S/C22H25N3O2/c1-15-5-7-16(8-6-15)13-24-11-9-18(10-12-24)25-14-17-3-2-4-19(21(23)26)20(17)22(25)27/h2-8,18H,9-14H2,1H3,(H2,23,26)
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n/an/an/a 8.99E+3n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50110838
PNG
(CHEMBL3605992)
Show SMILES CC(C)N1CCC(CC1)N1Cc2cccc(C(N)=O)c2C1=O
Show InChI InChI=1S/C17H23N3O2/c1-11(2)19-8-6-13(7-9-19)20-10-12-4-3-5-14(16(18)21)15(12)17(20)22/h3-5,11,13H,6-10H2,1-2H3,(H2,18,21)
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n/an/an/a 75n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human HisGST-tagged PARP-1 catalytic domain by surface plasmon resonance analysis


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM50110810
PNG
(CHEMBL3606009)
Show SMILES NC(=O)c1cccc2CN(C3CCN(Cc4cccs4)CC3)C(=O)c12
Show InChI InChI=1S/C19H21N3O2S/c20-18(23)16-5-1-3-13-11-22(19(24)17(13)16)14-6-8-21(9-7-14)12-15-4-2-10-25-15/h1-5,10,14H,6-9,11-12H2,(H2,20,23)
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n/an/an/a 1.44E+3n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM50110809
PNG
(CHEMBL3606008)
Show SMILES NC(=O)c1cccc2CN(C3CCN(Cc4ccccn4)CC3)C(=O)c12
Show InChI InChI=1S/C20H22N4O2/c21-19(25)17-6-3-4-14-12-24(20(26)18(14)17)16-7-10-23(11-8-16)13-15-5-1-2-9-22-15/h1-6,9,16H,7-8,10-13H2,(H2,21,25)
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n/an/an/a>1.00E+4n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM138298
PNG
(US8877944, 7)
Show SMILES NC(=O)c1cccc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H25F2N3O2/c21-20(22)8-4-14(5-9-20)24-10-6-15(7-11-24)25-12-13-2-1-3-16(18(23)26)17(13)19(25)27/h1-3,14-15H,4-12H2,(H2,23,26)
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n/an/an/a 1.22E+3n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human HisGST-tagged PARP-2 catalytic domain by surface plasmon resonance analysis


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM138315
PNG
(US8877944, 19)
Show SMILES Cc1ccccc1CN1CCC(CC1)N1Cc2cccc(C(N)=O)c2C1=O
Show InChI InChI=1S/C22H25N3O2/c1-15-5-2-3-6-16(15)13-24-11-9-18(10-12-24)25-14-17-7-4-8-19(21(23)26)20(17)22(25)27/h2-8,18H,9-14H2,1H3,(H2,23,26)
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n/an/an/a 42n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM138306
PNG
(US8877944, 10)
Show SMILES CN(C)c1ccc(CN2CCC(CC2)N2Cc3cccc(C(N)=O)c3C2=O)cc1
Show InChI InChI=1S/C23H28N4O2/c1-25(2)18-8-6-16(7-9-18)14-26-12-10-19(11-13-26)27-15-17-4-3-5-20(22(24)28)21(17)23(27)29/h3-9,19H,10-15H2,1-2H3,(H2,24,28)
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n/an/an/a 39n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50113460
PNG
(CHEMBL3606013)
Show SMILES NC(=O)c1cccc2CN(C3CCN(Cc4ccc[nH]4)CC3)C(=O)c12
Show InChI InChI=1S/C19H22N4O2/c20-18(24)16-5-1-3-13-11-23(19(25)17(13)16)15-6-9-22(10-7-15)12-14-4-2-8-21-14/h1-5,8,15,21H,6-7,9-12H2,(H2,20,24)
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n/an/an/a<30n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50110822
PNG
(CHEMBL3605979)
Show SMILES C[C@H]1CCC[C@@H](C)N1CCCN1Cc2cccc(C(N)=O)c2C1=O |r|
Show InChI InChI=1/C19H27N3O2/c1-13-6-3-7-14(2)22(13)11-5-10-21-12-15-8-4-9-16(18(20)23)17(15)19(21)24/h4,8-9,13-14H,3,5-7,10-12H2,1-2H3,(H2,20,23)/t13-,14+
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n/an/an/a 330n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50110833
PNG
(CHEMBL3605983)
Show SMILES NC(=O)c1cccc2CN(CCN3CCc4ccccc4C3)C(=O)c12
Show InChI InChI=1S/C20H21N3O2/c21-19(24)17-7-3-6-16-13-23(20(25)18(16)17)11-10-22-9-8-14-4-1-2-5-15(14)12-22/h1-7H,8-13H2,(H2,21,24)
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n/an/an/a<30n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50110834
PNG
(CHEMBL3605986)
Show SMILES NC(=O)c1cccc2CN(CC3CCN(Cc4ccccc4)CC3)C(=O)c12
Show InChI InChI=1S/C22H25N3O2/c23-21(26)19-8-4-7-18-15-25(22(27)20(18)19)14-17-9-11-24(12-10-17)13-16-5-2-1-3-6-16/h1-8,17H,9-15H2,(H2,23,26)
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n/an/an/a 50n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50110838
PNG
(CHEMBL3605992)
Show SMILES CC(C)N1CCC(CC1)N1Cc2cccc(C(N)=O)c2C1=O
Show InChI InChI=1S/C17H23N3O2/c1-11(2)19-8-6-13(7-9-19)20-10-12-4-3-5-14(16(18)21)15(12)17(20)22/h3-5,11,13H,6-10H2,1-2H3,(H2,18,21)
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n/an/an/a<30n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50110840
PNG
(CHEMBL3605994)
Show SMILES NC(=O)c1cccc2CN(C3CCN(CC4CC4)CC3)C(=O)c12
Show InChI InChI=1S/C18H23N3O2/c19-17(22)15-3-1-2-13-11-21(18(23)16(13)15)14-6-8-20(9-7-14)10-12-4-5-12/h1-3,12,14H,4-11H2,(H2,19,22)
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n/an/an/a<30n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50110839
PNG
(CHEMBL3605993)
Show SMILES CC(C)CN1CCC(CC1)N1Cc2cccc(C(N)=O)c2C1=O
Show InChI InChI=1S/C18H25N3O2/c1-12(2)10-20-8-6-14(7-9-20)21-11-13-4-3-5-15(17(19)22)16(13)18(21)23/h3-5,12,14H,6-11H2,1-2H3,(H2,19,22)
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n/an/an/a<30n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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n/an/an/a<30n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM138298
PNG
(US8877944, 7)
Show SMILES NC(=O)c1cccc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H25F2N3O2/c21-20(22)8-4-14(5-9-20)24-10-6-15(7-11-24)25-12-13-2-1-3-16(18(23)26)17(13)19(25)27/h1-3,14-15H,4-12H2,(H2,23,26)
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n/an/an/a<30n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM138321
PNG
(US8877944, 25)
Show SMILES Cc1cccc(CN2CCC(CC2)N2Cc3cccc(C(N)=O)c3C2=O)c1
Show InChI InChI=1S/C22H25N3O2/c1-15-4-2-5-16(12-15)13-24-10-8-18(9-11-24)25-14-17-6-3-7-19(21(23)26)20(17)22(25)27/h2-7,12,18H,8-11,13-14H2,1H3,(H2,23,26)
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n/an/an/a 8.71E+3n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM138351
PNG
(US8877944, 101)
Show SMILES NC(=O)c1ccc(F)c2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-16-2-1-14(18(24)27)17-15(16)11-26(19(17)28)13-5-9-25(10-6-13)12-3-7-20(22,23)8-4-12/h1-2,12-13H,3-11H2,(H2,24,27)
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n/an/an/a 80n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50110836
PNG
(CHEMBL3606017)
Show SMILES NC(=O)c1cccc2CN(C3CCN(CC3)C3CCOCC3)C(=O)c12
Show InChI InChI=1S/C19H25N3O3/c20-18(23)16-3-1-2-13-12-22(19(24)17(13)16)15-4-8-21(9-5-15)14-6-10-25-11-7-14/h1-3,14-15H,4-12H2,(H2,20,23)
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n/an/an/a<30n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50113457
PNG
(CHEMBL3606002)
Show SMILES NC(=O)c1cccc2CN(C3CCN(Cc4ccccc4C(F)(F)F)CC3)C(=O)c12
Show InChI InChI=1S/C22H22F3N3O2/c23-22(24,25)18-7-2-1-4-14(18)12-27-10-8-16(9-11-27)28-13-15-5-3-6-17(20(26)29)19(15)21(28)30/h1-7,16H,8-13H2,(H2,26,29)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50110813
PNG
(CHEMBL3606012)
Show SMILES NC(=O)c1cccc2CN(C3CCN(Cc4ccoc4)CC3)C(=O)c12
Show InChI InChI=1S/C19H21N3O3/c20-18(23)16-3-1-2-14-11-22(19(24)17(14)16)15-4-7-21(8-5-15)10-13-6-9-25-12-13/h1-3,6,9,12,15H,4-5,7-8,10-11H2,(H2,20,23)
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n/an/an/a<30n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50110812
PNG
(CHEMBL3606011)
Show SMILES NC(=O)c1cccc2CN(C3CCN(Cc4ccco4)CC3)C(=O)c12
Show InChI InChI=1S/C19H21N3O3/c20-18(23)16-5-1-3-13-11-22(19(24)17(13)16)14-6-8-21(9-7-14)12-15-4-2-10-25-15/h1-5,10,14H,6-9,11-12H2,(H2,20,23)
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n/an/an/a<30n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM138344
PNG
(US8877944, 49)
Show SMILES Cc1cccc(CN2CCC(CN3Cc4cccc(C(N)=O)c4C3=O)CC2)c1
Show InChI InChI=1S/C23H27N3O2/c1-16-4-2-5-18(12-16)13-25-10-8-17(9-11-25)14-26-15-19-6-3-7-20(22(24)27)21(19)23(26)28/h2-7,12,17H,8-11,13-15H2,1H3,(H2,24,27)
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n/an/an/a<30n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM138298
PNG
(US8877944, 7)
Show SMILES NC(=O)c1cccc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H25F2N3O2/c21-20(22)8-4-14(5-9-20)24-10-6-15(7-11-24)25-12-13-2-1-3-16(18(23)26)17(13)19(25)27/h1-3,14-15H,4-12H2,(H2,23,26)
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n/an/an/a 16n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human HisGST-tagged PARP-1 catalytic domain by surface plasmon resonance analysis


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50110837
PNG
(CHEMBL3605991)
Show SMILES CCN1CCC(CC1)N1Cc2cccc(C(N)=O)c2C1=O
Show InChI InChI=1S/C16H21N3O2/c1-2-18-8-6-12(7-9-18)19-10-11-4-3-5-13(15(17)20)14(11)16(19)21/h3-5,12H,2,6-10H2,1H3,(H2,17,20)
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n/an/an/a<30n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50110835
PNG
(CHEMBL3605990)
Show SMILES CN1CCC(CC1)N1Cc2cccc(C(N)=O)c2C1=O
Show InChI InChI=1S/C15H19N3O2/c1-17-7-5-11(6-8-17)18-9-10-3-2-4-12(14(16)19)13(10)15(18)20/h2-4,11H,5-9H2,1H3,(H2,16,19)
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n/an/an/a<30n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM50110832
PNG
(CHEMBL3605982)
Show SMILES NC(=O)c1cccc2CN(CCN3CCCc4ccccc34)C(=O)c12
Show InChI InChI=1S/C20H21N3O2/c21-19(24)16-8-3-6-15-13-23(20(25)18(15)16)12-11-22-10-4-7-14-5-1-2-9-17(14)22/h1-3,5-6,8-9H,4,7,10-13H2,(H2,21,24)
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n/an/an/a 420n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM50110835
PNG
(CHEMBL3605990)
Show SMILES CN1CCC(CC1)N1Cc2cccc(C(N)=O)c2C1=O
Show InChI InChI=1S/C15H19N3O2/c1-17-7-5-11(6-8-17)18-9-10-3-2-4-12(14(16)19)13(10)15(18)20/h2-4,11H,5-9H2,1H3,(H2,16,19)
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n/an/an/a 33n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50113461
PNG
(CHEMBL3605969)
Show SMILES NC(=O)c1cccc2CN(CC3CCCO3)C(=O)c12
Show InChI InChI=1/C14H16N2O3/c15-13(17)11-5-1-3-9-7-16(14(18)12(9)11)8-10-4-2-6-19-10/h1,3,5,10H,2,4,6-8H2,(H2,15,17)
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n/an/an/a 760n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50110828
PNG
(CHEMBL3605974)
Show SMILES NC(=O)c1cccc2CN(CCc3ccccn3)C(=O)c12
Show InChI InChI=1S/C16H15N3O2/c17-15(20)13-6-3-4-11-10-19(16(21)14(11)13)9-7-12-5-1-2-8-18-12/h1-6,8H,7,9-10H2,(H2,17,20)
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n/an/an/a<30n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM138305
PNG
(US8877944, 8)
Show SMILES NC(=O)c1cccc2CN(C3CCN(CC3)C3CCC4(CC3)OCCO4)C(=O)c12
Show InChI InChI=1S/C22H29N3O4/c23-20(26)18-3-1-2-15-14-25(21(27)19(15)18)17-6-10-24(11-7-17)16-4-8-22(9-5-16)28-12-13-29-22/h1-3,16-17H,4-14H2,(H2,23,26)
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n/an/an/a 132n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM138325
PNG
(US8877944, 29)
Show SMILES NC(=O)c1cccc2CN(C3CCN(Cc4ccc5[nH]ccc5c4)CC3)C(=O)c12
Show InChI InChI=1S/C23H24N4O2/c24-22(28)19-3-1-2-17-14-27(23(29)21(17)19)18-7-10-26(11-8-18)13-15-4-5-20-16(12-15)6-9-25-20/h1-6,9,12,18,25H,7-8,10-11,13-14H2,(H2,24,28)
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n/an/an/a<30n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM50110813
PNG
(CHEMBL3606012)
Show SMILES NC(=O)c1cccc2CN(C3CCN(Cc4ccoc4)CC3)C(=O)c12
Show InChI InChI=1S/C19H21N3O3/c20-18(23)16-3-1-2-14-11-22(19(24)17(14)16)15-4-7-21(8-5-15)10-13-6-9-25-12-13/h1-3,6,9,12,15H,4-5,7-8,10-11H2,(H2,20,23)
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n/an/an/a 583n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM50110808
PNG
(CHEMBL3606007)
Show SMILES NC(=O)c1cccc2CN(C3CCN(Cc4cccnc4)CC3)C(=O)c12
Show InChI InChI=1S/C20H22N4O2/c21-19(25)17-5-1-4-15-13-24(20(26)18(15)17)16-6-9-23(10-7-16)12-14-3-2-8-22-11-14/h1-5,8,11,16H,6-7,9-10,12-13H2,(H2,21,25)
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n/an/an/a 6.80E+3n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM138310
PNG
(US8877944, 14)
Show SMILES Cn1cccc1CN1CCC(CC1)N1Cc2cccc(C(N)=O)c2C1=O
Show InChI InChI=1S/C20H24N4O2/c1-22-9-3-5-16(22)13-23-10-7-15(8-11-23)24-12-14-4-2-6-17(19(21)25)18(14)20(24)26/h2-6,9,15H,7-8,10-13H2,1H3,(H2,21,25)
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n/an/an/a>1.00E+4n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50110841
PNG
(CHEMBL3605999)
Show SMILES NC(=O)c1cccc2CN(C3CCN(Cc4ccccc4Br)CC3)C(=O)c12
Show InChI InChI=1S/C21H22BrN3O2/c22-18-7-2-1-4-14(18)12-24-10-8-16(9-11-24)25-13-15-5-3-6-17(20(23)26)19(15)21(25)27/h1-7,16H,8-13H2,(H2,23,26)
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n/an/an/a 34n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM138311
PNG
(US8877944, 15)
Show SMILES NC(=O)c1cccc2CN(C3CCN(Cc4ccc(cc4)C(F)(F)F)CC3)C(=O)c12
Show InChI InChI=1S/C22H22F3N3O2/c23-22(24,25)16-6-4-14(5-7-16)12-27-10-8-17(9-11-27)28-13-15-2-1-3-18(20(26)29)19(15)21(28)30/h1-7,17H,8-13H2,(H2,26,29)
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n/an/an/a 54n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50110811
PNG
(CHEMBL3606010)
Show SMILES NC(=O)c1cccc2CN(C3CCN(Cc4ccsc4)CC3)C(=O)c12
Show InChI InChI=1S/C19H21N3O2S/c20-18(23)16-3-1-2-14-11-22(19(24)17(14)16)15-4-7-21(8-5-15)10-13-6-9-25-12-13/h1-3,6,9,12,15H,4-5,7-8,10-11H2,(H2,20,23)
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n/an/an/a<30n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM138342
PNG
(US8877944, 47)
Show SMILES Cc1ccc(CN2CCC(CN3Cc4cccc(C(N)=O)c4C3=O)CC2)cc1
Show InChI InChI=1S/C23H27N3O2/c1-16-5-7-17(8-6-16)13-25-11-9-18(10-12-25)14-26-15-19-3-2-4-20(22(24)27)21(19)23(26)28/h2-8,18H,9-15H2,1H3,(H2,24,27)
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n/an/an/a 31n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50110832
PNG
(CHEMBL3605982)
Show SMILES NC(=O)c1cccc2CN(CCN3CCCc4ccccc34)C(=O)c12
Show InChI InChI=1S/C20H21N3O2/c21-19(24)16-8-3-6-15-13-23(20(25)18(15)16)12-11-22-10-4-7-14-5-1-2-9-17(14)22/h1-3,5-6,8-9H,4,7,10-13H2,(H2,21,24)
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n/an/an/a 56n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM50110825
PNG
(CHEMBL3605970)
Show SMILES NC(=O)c1cccc2CN(CCO)C(=O)c12
Show InChI InChI=1S/C11H12N2O3/c12-10(15)8-3-1-2-7-6-13(4-5-14)11(16)9(7)8/h1-3,14H,4-6H2,(H2,12,15)
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n/an/an/a 575n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM138344
PNG
(US8877944, 49)
Show SMILES Cc1cccc(CN2CCC(CN3Cc4cccc(C(N)=O)c4C3=O)CC2)c1
Show InChI InChI=1S/C23H27N3O2/c1-16-4-2-5-18(12-16)13-25-10-8-17(9-11-25)14-26-15-19-6-3-7-20(22(24)27)21(19)23(26)28/h2-7,12,17H,8-11,13-15H2,1H3,(H2,24,27)
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n/an/an/a 2.60E+3n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50110827
PNG
(CHEMBL3605973)
Show SMILES NC(=O)c1cccc2CN(CCCc3ccccc3)C(=O)c12
Show InChI InChI=1S/C18H18N2O2/c19-17(21)15-10-4-9-14-12-20(18(22)16(14)15)11-5-8-13-6-2-1-3-7-13/h1-4,6-7,9-10H,5,8,11-12H2,(H2,19,21)
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n/an/an/a 33n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50110826
PNG
(CHEMBL3605972)
Show SMILES NC(=O)c1cccc2CN(CCc3ccccc3)C(=O)c12
Show InChI InChI=1S/C17H16N2O2/c18-16(20)14-8-4-7-13-11-19(17(21)15(13)14)10-9-12-5-2-1-3-6-12/h1-8H,9-11H2,(H2,18,20)
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n/an/an/a 32n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM50113460
PNG
(CHEMBL3606013)
Show SMILES NC(=O)c1cccc2CN(C3CCN(Cc4ccc[nH]4)CC3)C(=O)c12
Show InChI InChI=1S/C19H22N4O2/c20-18(24)16-5-1-3-13-11-23(19(25)17(13)16)15-6-9-22(10-7-15)12-14-4-2-8-21-14/h1-5,8,15,21H,6-7,9-12H2,(H2,20,24)
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n/an/an/a 983n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50110823
PNG
(CHEMBL1329044)
Show SMILES CCCN1Cc2cccc(C(N)=O)c2C1=O
Show InChI InChI=1S/C12H14N2O2/c1-2-6-14-7-8-4-3-5-9(11(13)15)10(8)12(14)16/h3-5H,2,6-7H2,1H3,(H2,13,15)
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n/an/an/a 84n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM138324
PNG
(US8877944, 28)
Show SMILES NC(=O)c1cccc2CN(C3CCN(Cc4cccc5[nH]ccc45)CC3)C(=O)c12
Show InChI InChI=1S/C23H24N4O2/c24-22(28)19-5-1-4-16-14-27(23(29)21(16)19)17-8-11-26(12-9-17)13-15-3-2-6-20-18(15)7-10-25-20/h1-7,10,17,25H,8-9,11-14H2,(H2,24,28)
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n/an/an/a 2.51E+3n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM138317
PNG
(US8877944, 21)
Show SMILES NC(=O)c1cccc2CN(C3CCN(Cc4cccc(Br)c4)CC3)C(=O)c12
Show InChI InChI=1S/C21H22BrN3O2/c22-16-5-1-3-14(11-16)12-24-9-7-17(8-10-24)25-13-15-4-2-6-18(20(23)26)19(15)21(25)27/h1-6,11,17H,7-10,12-13H2,(H2,23,26)
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n/an/an/a 53n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM138325
PNG
(US8877944, 29)
Show SMILES NC(=O)c1cccc2CN(C3CCN(Cc4ccc5[nH]ccc5c4)CC3)C(=O)c12
Show InChI InChI=1S/C23H24N4O2/c24-22(28)19-3-1-2-17-14-27(23(29)21(17)19)18-7-10-26(11-8-18)13-15-4-5-20-16(12-15)6-9-25-20/h1-6,9,12,18,25H,7-8,10-11,13-14H2,(H2,24,28)
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n/an/an/a 3.02E+3n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50110809
PNG
(CHEMBL3606008)
Show SMILES NC(=O)c1cccc2CN(C3CCN(Cc4ccccn4)CC3)C(=O)c12
Show InChI InChI=1S/C20H22N4O2/c21-19(25)17-6-3-4-14-12-24(20(26)18(14)17)16-7-10-23(11-8-16)13-15-5-1-2-9-22-15/h1-6,9,16H,7-8,10-13H2,(H2,21,25)
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n/an/an/a 42n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

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/an/a 1.70n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human HisGST-tagged PARP-1 catalytic domain by surface plasmon resonance analysis


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM138324
PNG
(US8877944, 28)
Show SMILES NC(=O)c1cccc2CN(C3CCN(Cc4cccc5[nH]ccc45)CC3)C(=O)c12
Show InChI InChI=1S/C23H24N4O2/c24-22(28)19-5-1-4-16-14-27(23(29)21(16)19)17-8-11-26(12-9-17)13-15-3-2-6-20-18(15)7-10-25-20/h1-7,10,17,25H,8-9,11-14H2,(H2,24,28)
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n/an/an/a 34n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50110830
PNG
(CHEMBL3605978)
Show SMILES NC(=O)c1cccc2CN(CCCN3CCCCC3)C(=O)c12
Show InChI InChI=1S/C17H23N3O2/c18-16(21)14-7-4-6-13-12-20(17(22)15(13)14)11-5-10-19-8-2-1-3-9-19/h4,6-7H,1-3,5,8-12H2,(H2,18,21)
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n/an/an/a<30n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM50110827
PNG
(CHEMBL3605973)
Show SMILES NC(=O)c1cccc2CN(CCCc3ccccc3)C(=O)c12
Show InChI InChI=1S/C18H18N2O2/c19-17(21)15-10-4-9-14-12-20(18(22)16(14)15)11-5-8-13-6-2-1-3-7-13/h1-4,6-7,9-10H,5,8,11-12H2,(H2,19,21)
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n/an/an/a 286n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM50110823
PNG
(CHEMBL1329044)
Show SMILES CCCN1Cc2cccc(C(N)=O)c2C1=O
Show InChI InChI=1S/C12H14N2O2/c1-2-6-14-7-8-4-3-5-9(11(13)15)10(8)12(14)16/h3-5H,2,6-7H2,1H3,(H2,13,15)
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n/an/an/a 422n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM138342
PNG
(US8877944, 47)
Show SMILES Cc1ccc(CN2CCC(CN3Cc4cccc(C(N)=O)c4C3=O)CC2)cc1
Show InChI InChI=1S/C23H27N3O2/c1-16-5-7-17(8-6-16)13-25-11-9-18(10-12-25)14-26-15-19-3-2-4-20(22(24)27)21(19)23(26)28/h2-8,18H,9-15H2,1H3,(H2,24,27)
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n/an/an/a 1.11E+3n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM50110831
PNG
(CHEMBL3605981)
Show SMILES NC(=O)c1cccc2CN(CCCN3CCC(Cc4ccccc4)CC3)C(=O)c12
Show InChI InChI=1S/C24H29N3O2/c25-23(28)21-9-4-8-20-17-27(24(29)22(20)21)13-5-12-26-14-10-19(11-15-26)16-18-6-2-1-3-7-18/h1-4,6-9,19H,5,10-17H2,(H2,25,28)
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n/an/an/a 670n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM50110837
PNG
(CHEMBL3605991)
Show SMILES CCN1CCC(CC1)N1Cc2cccc(C(N)=O)c2C1=O
Show InChI InChI=1S/C16H21N3O2/c1-2-18-8-6-12(7-9-18)19-10-11-4-3-5-13(15(17)20)14(11)16(19)21/h3-5,12H,2,6-10H2,1H3,(H2,17,20)
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n/an/an/a 340n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50110824
PNG
(CHEMBL3605967)
Show SMILES COCCCN1Cc2cccc(C(N)=O)c2C1=O
Show InChI InChI=1S/C13H16N2O3/c1-18-7-3-6-15-8-9-4-2-5-10(12(14)16)11(9)13(15)17/h2,4-5H,3,6-8H2,1H3,(H2,14,16)
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n/an/an/a 87n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM50110839
PNG
(CHEMBL3605993)
Show SMILES CC(C)CN1CCC(CC1)N1Cc2cccc(C(N)=O)c2C1=O
Show InChI InChI=1S/C18H25N3O2/c1-12(2)10-20-8-6-14(7-9-20)21-11-13-4-3-5-15(17(19)22)16(13)18(21)23/h3-5,12,14H,6-11H2,1-2H3,(H2,19,22)
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n/an/an/a 264n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM50110838
PNG
(CHEMBL3605992)
Show SMILES CC(C)N1CCC(CC1)N1Cc2cccc(C(N)=O)c2C1=O
Show InChI InChI=1S/C17H23N3O2/c1-11(2)19-8-6-13(7-9-19)20-10-12-4-3-5-14(16(18)21)15(12)17(20)22/h3-5,11,13H,6-10H2,1-2H3,(H2,18,21)
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n/an/an/a 75n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM138318
PNG
(US8877944, 22)
Show SMILES NC(=O)c1cccc2CN(C3CCN(Cc4ccc(Br)cc4)CC3)C(=O)c12
Show InChI InChI=1S/C21H22BrN3O2/c22-16-6-4-14(5-7-16)12-24-10-8-17(9-11-24)25-13-15-2-1-3-18(20(23)26)19(15)21(25)27/h1-7,17H,8-13H2,(H2,23,26)
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n/an/an/a 2.43E+3n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50110821
PNG
(CHEMBL3606020)
Show SMILES NC(=O)c1c2C(=O)N(Cc2ccc1F)C1CCN(CC1)C1CCC(F)(F)CC1
Show InChI InChI=1S/C20H24F3N3O2/c21-15-2-1-12-11-26(19(28)16(12)17(15)18(24)27)14-5-9-25(10-6-14)13-3-7-20(22,23)8-4-13/h1-2,13-14H,3-11H2,(H2,24,27)
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n/an/an/a 1.88E+3n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50110831
PNG
(CHEMBL3605981)
Show SMILES NC(=O)c1cccc2CN(CCCN3CCC(Cc4ccccc4)CC3)C(=O)c12
Show InChI InChI=1S/C24H29N3O2/c25-23(28)21-9-4-8-20-17-27(24(29)22(20)21)13-5-12-26-14-10-19(11-15-26)16-18-6-2-1-3-7-18/h1-4,6-9,19H,5,10-17H2,(H2,25,28)
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n/an/an/a 49n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM138321
PNG
(US8877944, 25)
Show SMILES Cc1cccc(CN2CCC(CC2)N2Cc3cccc(C(N)=O)c3C2=O)c1
Show InChI InChI=1S/C22H25N3O2/c1-15-4-2-5-16(12-15)13-24-10-8-18(9-11-24)25-14-17-6-3-7-19(21(23)26)20(17)22(25)27/h2-7,12,18H,8-11,13-14H2,1H3,(H2,23,26)
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n/an/an/a<30n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM138310
PNG
(US8877944, 14)
Show SMILES Cn1cccc1CN1CCC(CC1)N1Cc2cccc(C(N)=O)c2C1=O
Show InChI InChI=1S/C20H24N4O2/c1-22-9-3-5-16(22)13-23-10-7-15(8-11-23)24-12-14-4-2-6-17(19(21)25)18(14)20(24)26/h2-6,9,15H,7-8,10-13H2,1H3,(H2,21,25)
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n/an/an/a 50n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50113452
PNG
(CHEMBL3605977)
Show SMILES NC(=O)c1cccc2CN(CCN3CCCCC3)C(=O)c12
Show InChI InChI=1S/C16H21N3O2/c17-15(20)13-6-4-5-12-11-19(16(21)14(12)13)10-9-18-7-2-1-3-8-18/h4-6H,1-3,7-11H2,(H2,17,20)
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n/an/an/a 290n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50113456
PNG
(CHEMBL3605987)
Show SMILES CC(=O)N1CCC(CC1)N1Cc2cccc(C(N)=O)c2C1=O
Show InChI InChI=1S/C16H19N3O3/c1-10(20)18-7-5-12(6-8-18)19-9-11-3-2-4-13(15(17)21)14(11)16(19)22/h2-4,12H,5-9H2,1H3,(H2,17,21)
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n/an/an/a 250n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM50110829
PNG
(CHEMBL3605976)
Show SMILES NC(=O)c1cccc2CN(CCCN3CCOCC3)C(=O)c12
Show InChI InChI=1S/C16H21N3O3/c17-15(20)13-4-1-3-12-11-19(16(21)14(12)13)6-2-5-18-7-9-22-10-8-18/h1,3-4H,2,5-11H2,(H2,17,20)
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n/an/an/a 5.87E+3n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM50110833
PNG
(CHEMBL3605983)
Show SMILES NC(=O)c1cccc2CN(CCN3CCc4ccccc4C3)C(=O)c12
Show InChI InChI=1S/C20H21N3O2/c21-19(24)17-7-3-6-16-13-23(20(25)18(16)17)11-10-22-9-8-14-4-1-2-5-15(14)12-22/h1-7H,8-13H2,(H2,21,24)
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n/an/an/a 5.78E+3n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM138317
PNG
(US8877944, 21)
Show SMILES NC(=O)c1cccc2CN(C3CCN(Cc4cccc(Br)c4)CC3)C(=O)c12
Show InChI InChI=1S/C21H22BrN3O2/c22-16-5-1-3-14(11-16)12-24-9-7-17(8-10-24)25-13-15-4-2-6-18(20(23)26)19(15)21(25)27/h1-6,11,17H,7-10,12-13H2,(H2,23,26)
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n/an/an/a 2.29E+3n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM138315
PNG
(US8877944, 19)
Show SMILES Cc1ccccc1CN1CCC(CC1)N1Cc2cccc(C(N)=O)c2C1=O
Show InChI InChI=1S/C22H25N3O2/c1-15-5-2-3-6-16(15)13-24-11-9-18(10-12-24)25-14-17-7-4-8-19(21(23)26)20(17)22(25)27/h2-8,18H,9-14H2,1H3,(H2,23,26)
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n/an/an/a>1.00E+4n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM138348
PNG
(US8877944, 99)
Show SMILES NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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n/an/an/a 1.39E+3n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human HisGST-tagged PARP-2 catalytic domain by surface plasmon resonance analysis


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50110829
PNG
(CHEMBL3605976)
Show SMILES NC(=O)c1cccc2CN(CCCN3CCOCC3)C(=O)c12
Show InChI InChI=1S/C16H21N3O3/c17-15(20)13-4-1-3-12-11-19(16(21)14(12)13)6-2-5-18-7-9-22-10-8-18/h1,3-4H,2,5-11H2,(H2,17,20)
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n/an/an/a 35n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM50110838
PNG
(CHEMBL3605992)
Show SMILES CC(C)N1CCC(CC1)N1Cc2cccc(C(N)=O)c2C1=O
Show InChI InChI=1S/C17H23N3O2/c1-11(2)19-8-6-13(7-9-19)20-10-12-4-3-5-14(16(18)21)15(12)17(20)22/h3-5,11,13H,6-10H2,1-2H3,(H2,18,21)
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n/an/an/a 118n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human HisGST-tagged PARP-2 catalytic domain by surface plasmon resonance analysis


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM50110836
PNG
(CHEMBL3606017)
Show SMILES NC(=O)c1cccc2CN(C3CCN(CC3)C3CCOCC3)C(=O)c12
Show InChI InChI=1S/C19H25N3O3/c20-18(23)16-3-1-2-13-12-22(19(24)17(13)16)15-4-8-21(9-5-15)14-6-10-25-11-7-14/h1-3,14-15H,4-12H2,(H2,20,23)
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n/an/an/a>1.00E+4n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50110808
PNG
(CHEMBL3606007)
Show SMILES NC(=O)c1cccc2CN(C3CCN(Cc4cccnc4)CC3)C(=O)c12
Show InChI InChI=1S/C20H22N4O2/c21-19(25)17-5-1-4-15-13-24(20(26)18(15)17)16-6-9-23(10-7-16)12-14-3-2-8-22-11-14/h1-5,8,11,16H,6-7,9-10,12-13H2,(H2,21,25)
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n/an/an/a 72n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM50110834
PNG
(CHEMBL3605986)
Show SMILES NC(=O)c1cccc2CN(CC3CCN(Cc4ccccc4)CC3)C(=O)c12
Show InChI InChI=1S/C22H25N3O2/c23-21(26)19-8-4-7-18-15-25(22(27)20(18)19)14-17-9-11-24(12-10-17)13-16-5-2-1-3-6-16/h1-8,17H,9-15H2,(H2,23,26)
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n/an/an/a>1.00E+4n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50113462
PNG
(CHEMBL3605968)
Show SMILES COCCN1Cc2cccc(C(N)=O)c2C1=O
Show InChI InChI=1S/C12H14N2O3/c1-17-6-5-14-7-8-3-2-4-9(11(13)15)10(8)12(14)16/h2-4H,5-7H2,1H3,(H2,13,15)
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n/an/an/a 220n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM50110840
PNG
(CHEMBL3605994)
Show SMILES NC(=O)c1cccc2CN(C3CCN(CC4CC4)CC3)C(=O)c12
Show InChI InChI=1S/C18H23N3O2/c19-17(22)15-3-1-2-13-11-21(18(23)16(13)15)14-6-8-20(9-7-14)10-12-4-5-12/h1-3,12,14H,4-11H2,(H2,19,22)
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n/an/an/a 441n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50113458
PNG
(CHEMBL3605975)
Show SMILES NC(=O)c1cccc2CN(CCN3CCOCC3)C(=O)c12
Show InChI InChI=1S/C15H19N3O3/c16-14(19)12-3-1-2-11-10-18(15(20)13(11)12)5-4-17-6-8-21-9-7-17/h1-3H,4-10H2,(H2,16,19)
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n/an/an/a 160n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM50110841
PNG
(CHEMBL3605999)
Show SMILES NC(=O)c1cccc2CN(C3CCN(Cc4ccccc4Br)CC3)C(=O)c12
Show InChI InChI=1S/C21H22BrN3O2/c22-18-7-2-1-4-14(18)12-24-10-8-16(9-11-24)25-13-15-5-3-6-17(20(23)26)19(15)21(25)27/h1-7,16H,8-13H2,(H2,23,26)
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n/an/an/a 6.92E+3n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM138350
PNG
(US8877944, 100)
Show SMILES NC(=O)c1cc(Cl)cc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H24ClF2N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
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n/an/an/a<30n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM138311
PNG
(US8877944, 15)
Show SMILES NC(=O)c1cccc2CN(C3CCN(Cc4ccc(cc4)C(F)(F)F)CC3)C(=O)c12
Show InChI InChI=1S/C22H22F3N3O2/c23-22(24,25)16-6-4-14(5-7-16)12-27-10-8-17(9-11-27)28-13-15-2-1-3-18(20(26)29)19(15)21(28)30/h1-7,17H,8-13H2,(H2,26,29)
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n/an/an/a 3.63E+3n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM138319
PNG
(US8877944, 23)
Show SMILES NC(=O)c1cccc2CN(C3CCN(Cc4cccc(c4)C(F)(F)F)CC3)C(=O)c12
Show InChI InChI=1S/C22H22F3N3O2/c23-22(24,25)16-5-1-3-14(11-16)12-27-9-7-17(8-10-27)28-13-15-4-2-6-18(20(26)29)19(15)21(28)30/h1-6,11,17H,7-10,12-13H2,(H2,26,29)
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n/an/an/a>1.00E+4n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM50110812
PNG
(CHEMBL3606011)
Show SMILES NC(=O)c1cccc2CN(C3CCN(Cc4ccco4)CC3)C(=O)c12
Show InChI InChI=1S/C19H21N3O3/c20-18(23)16-5-1-3-13-11-22(19(24)17(13)16)14-6-8-21(9-7-14)12-15-4-2-10-25-15/h1-5,10,14H,6-9,11-12H2,(H2,20,23)
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n/an/an/a 1.70E+3n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM50110842
PNG
(CHEMBL3606006)
Show SMILES NC(=O)c1cccc2CN(C3CCN(Cc4ccncc4)CC3)C(=O)c12
Show InChI InChI=1S/C20H22N4O2/c21-19(25)17-3-1-2-15-13-24(20(26)18(15)17)16-6-10-23(11-7-16)12-14-4-8-22-9-5-14/h1-5,8-9,16H,6-7,10-13H2,(H2,21,25)
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n/an/an/a>1.00E+4n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50113453
PNG
(CHEMBL3605980)
Show SMILES NC(=O)c1cccc2CN(CCCN3CCC(CC3)N3CCCCC3)C(=O)c12
Show InChI InChI=1S/C22H32N4O2/c23-21(27)19-7-4-6-17-16-26(22(28)20(17)19)13-5-10-24-14-8-18(9-15-24)25-11-2-1-3-12-25/h4,6-7,18H,1-3,5,8-16H2,(H2,23,27)
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n/an/an/a 2.59E+3n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM138327
PNG
(US8877944, 31)
Show SMILES Cc1ccc(CN2CCC(CC2)N2Cc3cccc(C(N)=O)c3C2=O)cc1
Show InChI InChI=1S/C22H25N3O2/c1-15-5-7-16(8-6-15)13-24-11-9-18(10-12-24)25-14-17-3-2-4-19(21(23)26)20(17)22(25)27/h2-8,18H,9-14H2,1H3,(H2,23,26)
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n/an/an/a<30n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM138298
PNG
(US8877944, 7)
Show SMILES NC(=O)c1cccc2CN(C3CCN(CC3)C3CCC(F)(F)CC3)C(=O)c12
Show InChI InChI=1S/C20H25F2N3O2/c21-20(22)8-4-14(5-9-20)24-10-6-15(7-11-24)25-12-13-2-1-3-16(18(23)26)17(13)19(25)27/h1-3,14-15H,4-12H2,(H2,23,26)
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n/an/an/a 3.94E+3n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-2 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM138318
PNG
(US8877944, 22)
Show SMILES NC(=O)c1cccc2CN(C3CCN(Cc4ccc(Br)cc4)CC3)C(=O)c12
Show InChI InChI=1S/C21H22BrN3O2/c22-16-6-4-14(5-7-16)12-24-10-8-17(9-11-24)25-13-15-2-1-3-18(20(23)26)19(15)21(25)27/h1-7,17H,8-13H2,(H2,23,26)
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n/an/an/a<30n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

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/an/a 0.240n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human HisGST-tagged PARP-1 catalytic domain by surface plasmon resonance analysis


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50110810
PNG
(CHEMBL3606009)
Show SMILES NC(=O)c1cccc2CN(C3CCN(Cc4cccs4)CC3)C(=O)c12
Show InChI InChI=1S/C19H21N3O2S/c20-18(23)16-5-1-3-13-11-22(19(24)17(13)16)14-6-8-21(9-7-14)12-15-4-2-10-25-15/h1-5,10,14H,6-9,11-12H2,(H2,20,23)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
n/an/an/a<30n/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human PARP-1 by fluorescence polarization displacement assay


J Med Chem 58: 6875-98 (2015)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50113455
PNG
(CHEMBL3605988)
Show SMILES NC(=O)c1cccc2CN(C3CCN(CC3)C(=O)C3CC3)C(=O)c12
Show InChI InChI=1S/C18H21N3O3/c19-16(22)14-3-1-2-12-10-21(18(24)15(12)14)13-6-8-20(9-7-13)17(23)11-4-5-11/h1-3,11,13H,4-10H2,(H2,19,22)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet