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Compile Data Set for Download or QSAR

Found 408 hits with Last Name = 'ekblad' and Initial = 't'   
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
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM50232346
PNG
(CHEMBL4101890)
Show SMILES C[C@H]1CN(C[C@@H](C)N1)c1cc(C)c(cn1)-c1ccc(cc1)-c1nc2n(C)ccc2c(=O)[nH]1 |r|
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n/an/a 0.479n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

More data for this
Ligand-Target Pair
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50232346
PNG
(CHEMBL4101890)
Show SMILES C[C@H]1CN(C[C@@H](C)N1)c1cc(C)c(cn1)-c1ccc(cc1)-c1nc2n(C)ccc2c(=O)[nH]1 |r|
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n/an/a 0.600n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

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


(Homo sapiens (Human))
BDBM50145156
PNG
(CHEMBL3764816)
Show SMILES Cn1ncnc1[C@H]1[C@@H](Nc2cc(F)cc3c2c1n[nH]c3=O)c1ccc(F)cc1 |r|
Show InChI InChI=1/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/s2
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n/an/a 1.10n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

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


(Homo sapiens (Human))
BDBM27566
PNG
(4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1
Show InChI InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)
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n/an/a 1.40n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

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


(Homo sapiens (Human))
BDBM50446130
PNG
(AG-014699 | AG-14447 | RUCAPARIB | RUCAPARIB CAMSY...)
Show SMILES CNCc1ccc(cc1)-c1[nH]c2cc(F)cc3C(=O)NCCc1c23
Show InChI InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)
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n/an/a 3.20n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

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


(Homo sapiens (Human))
BDBM50446130
PNG
(AG-014699 | AG-14447 | RUCAPARIB | RUCAPARIB CAMSY...)
Show SMILES CNCc1ccc(cc1)-c1[nH]c2cc(F)cc3C(=O)NCCc1c23
Show InChI InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)
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n/an/a 3.20n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

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


(Homo sapiens (Human))
BDBM27135
PNG
(2-[(2R)-2-methylpyrrolidin-2-yl]-1H-1,3-benzodiazo...)
Show SMILES C[C@@]1(CCCN1)c1nc2cccc(C(N)=O)c2[nH]1 |r|
Show InChI InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1
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n/an/a 3.30n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

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


(Homo sapiens (Human))
BDBM27135
PNG
(2-[(2R)-2-methylpyrrolidin-2-yl]-1H-1,3-benzodiazo...)
Show SMILES C[C@@]1(CCCN1)c1nc2cccc(C(N)=O)c2[nH]1 |r|
Show InChI InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1
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n/an/a 3.30n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM50188594
PNG
(CHEBI:62878 | CHEMBL1086580)
Show SMILES Oc1nc(nc2CCSCc12)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)
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n/an/a 4n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
PARP 1, 2 and 3


(Homo sapiens (Human))
BDBM50145156
PNG
(CHEMBL3764816)
Show SMILES Cn1ncnc1[C@H]1[C@@H](Nc2cc(F)cc3c2c1n[nH]c3=O)c1ccc(F)cc1 |r|
Show InChI InChI=1/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/s2
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n/an/a 4.10n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

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


(Homo sapiens (Human))
BDBM50145156
PNG
(CHEMBL3764816)
Show SMILES Cn1ncnc1[C@H]1[C@@H](Nc2cc(F)cc3c2c1n[nH]c3=O)c1ccc(F)cc1 |r|
Show InChI InChI=1/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/s2
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n/an/a 4.20n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

More data for this
Ligand-Target Pair
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50188594
PNG
(CHEBI:62878 | CHEMBL1086580)
Show SMILES Oc1nc(nc2CCSCc12)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)
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n/an/a 5.20n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

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


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



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

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


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



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50188594
PNG
(CHEBI:62878 | CHEMBL1086580)
Show SMILES Oc1nc(nc2CCSCc12)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)
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n/an/a 11n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

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


(Homo sapiens (Human))
BDBM27497
PNG
(2-(dimethylamino)-N-(6-oxo-5,6-dihydrophenanthridi...)
Show SMILES CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1
Show InChI InChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22)
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n/an/a 11n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
PARP 1, 2 and 3


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



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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n/an/a 12n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
PARP 1, 2 and 3


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



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

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


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



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

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


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



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

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


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



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
PARP 1, 2 and 3


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



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
PARP 1, 2 and 3


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



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

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


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



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
PARP 1, 2 and 3


(Homo sapiens (Human))
BDBM50188594
PNG
(CHEBI:62878 | CHEMBL1086580)
Show SMILES Oc1nc(nc2CCSCc12)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)
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n/an/a 27n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

More data for this
Ligand-Target Pair
PARP 1, 2 and 3


(Homo sapiens (Human))
BDBM50446130
PNG
(AG-014699 | AG-14447 | RUCAPARIB | RUCAPARIB CAMSY...)
Show SMILES CNCc1ccc(cc1)-c1[nH]c2cc(F)cc3C(=O)NCCc1c23
Show InChI InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)
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n/an/a 28n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

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


(Homo sapiens (Human))
BDBM50089862
PNG
(CHEMBL3577700)
Show SMILES COc1ccc2C(=O)CC(CC(=O)N[C@@H](CNC(=O)c3ccccc3N3CCC(=O)NC3=O)C(N)=O)c2c1 |r|
Show InChI InChI=1/C26H27N5O7/c1-38-15-6-7-16-18(12-15)14(10-21(16)32)11-23(34)29-19(24(27)35)13-28-25(36)17-4-2-3-5-20(17)31-9-8-22(33)30-26(31)37/h2-7,12,14,19H,8-11,13H2,1H3,(H2,27,35)(H,28,36)(H,29,34)(H,30,33,37)/t14?,19-/s2
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n/an/a 28n/an/an/an/an/an/a



£Philochem AG

Curated by ChEMBL


Assay Description
Inhibition of full length PARP1 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ADP-ribosyl transferase activity u...


J Med Chem 58: 5143-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00432
BindingDB Entry DOI: 10.7270/Q2R2134J
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50089862
PNG
(CHEMBL3577700)
Show SMILES COc1ccc2C(=O)CC(CC(=O)N[C@@H](CNC(=O)c3ccccc3N3CCC(=O)NC3=O)C(N)=O)c2c1 |r|
Show InChI InChI=1/C26H27N5O7/c1-38-15-6-7-16-18(12-15)14(10-21(16)32)11-23(34)29-19(24(27)35)13-28-25(36)17-4-2-3-5-20(17)31-9-8-22(33)30-26(31)37/h2-7,12,14,19H,8-11,13H2,1H3,(H2,27,35)(H,28,36)(H,29,34)(H,30,33,37)/t14?,19-/s2
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n/an/a 28n/an/an/an/an/an/a



£Philochem AG

Curated by ChEMBL


Assay Description
Inhibition of full length PARP1 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ADP-ribosyl transferase activity u...


J Med Chem 58: 5143-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00432
BindingDB Entry DOI: 10.7270/Q2R2134J
More data for this
Ligand-Target Pair
PARP 1, 2 and 3


(Homo sapiens (Human))
BDBM27497
PNG
(2-(dimethylamino)-N-(6-oxo-5,6-dihydrophenanthridi...)
Show SMILES CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1
Show InChI InChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22)
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n/an/a 33n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

More data for this
Ligand-Target Pair
PARP 1, 2 and 3


(Homo sapiens (Human))
BDBM27497
PNG
(2-(dimethylamino)-N-(6-oxo-5,6-dihydrophenanthridi...)
Show SMILES CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1
Show InChI InChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22)
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n/an/a 34n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

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


(Homo sapiens (Human))
BDBM27135
PNG
(2-[(2R)-2-methylpyrrolidin-2-yl]-1H-1,3-benzodiazo...)
Show SMILES C[C@@]1(CCCN1)c1nc2cccc(C(N)=O)c2[nH]1 |r|
Show InChI InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1
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n/an/a 35n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

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


(Homo sapiens (Human))
BDBM50446130
PNG
(AG-014699 | AG-14447 | RUCAPARIB | RUCAPARIB CAMSY...)
Show SMILES CNCc1ccc(cc1)-c1[nH]c2cc(F)cc3C(=O)NCCc1c23
Show InChI InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)
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n/an/a 40n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

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


(Homo sapiens (Human))
BDBM50089863
PNG
(CHEMBL3577701)
Show SMILES COc1ccc2C(=O)CC(CC(=O)NCCNC(=O)c3ccccc3N3CCC(=O)NC3=O)c2c1
Show InChI InChI=1/C25H26N4O6/c1-35-16-6-7-17-19(14-16)15(12-21(17)30)13-23(32)26-9-10-27-24(33)18-4-2-3-5-20(18)29-11-8-22(31)28-25(29)34/h2-7,14-15H,8-13H2,1H3,(H,26,32)(H,27,33)(H,28,31,34)
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n/an/a 41n/an/an/an/an/an/a



£Philochem AG

Curated by ChEMBL


Assay Description
Inhibition of full length PARP1 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ADP-ribosyl transferase activity u...


J Med Chem 58: 5143-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00432
BindingDB Entry DOI: 10.7270/Q2R2134J
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50089863
PNG
(CHEMBL3577701)
Show SMILES COc1ccc2C(=O)CC(CC(=O)NCCNC(=O)c3ccccc3N3CCC(=O)NC3=O)c2c1
Show InChI InChI=1/C25H26N4O6/c1-35-16-6-7-17-19(14-16)15(12-21(17)30)13-23(32)26-9-10-27-24(33)18-4-2-3-5-20(18)29-11-8-22(31)28-25(29)34/h2-7,14-15H,8-13H2,1H3,(H,26,32)(H,27,33)(H,28,31,34)
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n/an/a 41n/an/an/an/an/an/a



£Philochem AG

Curated by ChEMBL


Assay Description
Inhibition of full length PARP1 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ADP-ribosyl transferase activity u...


J Med Chem 58: 5143-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00432
BindingDB Entry DOI: 10.7270/Q2R2134J
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27497
PNG
(2-(dimethylamino)-N-(6-oxo-5,6-dihydrophenanthridi...)
Show SMILES CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1
Show InChI InChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22)
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n/an/a 60n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

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


(Homo sapiens (Human))
BDBM27497
PNG
(2-(dimethylamino)-N-(6-oxo-5,6-dihydrophenanthridi...)
Show SMILES CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1
Show InChI InChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22)
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n/an/a 61n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
PARP 1, 2 and 3


(Homo sapiens (Human))
BDBM50145156
PNG
(CHEMBL3764816)
Show SMILES Cn1ncnc1[C@H]1[C@@H](Nc2cc(F)cc3c2c1n[nH]c3=O)c1ccc(F)cc1 |r|
Show InChI InChI=1/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/s2
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n/an/a 63n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 3


(Homo sapiens (Human))
BDBM50145156
PNG
(CHEMBL3764816)
Show SMILES Cn1ncnc1[C@H]1[C@@H](Nc2cc(F)cc3c2c1n[nH]c3=O)c1ccc(F)cc1 |r|
Show InChI InChI=1/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/s2
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n/an/a 63n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

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


(Homo sapiens (Human))
BDBM27566
PNG
(4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1
Show InChI InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)
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n/an/a 69n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

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


(Homo sapiens (Human))
BDBM50188594
PNG
(CHEBI:62878 | CHEMBL1086580)
Show SMILES Oc1nc(nc2CCSCc12)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)
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n/an/a 74n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 12


(Homo sapiens (Human))
BDBM50316226
PNG
((S)-2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-car...)
Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(cc1)[C@@H]1CCCNC1 |r|
Show InChI InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1
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n/an/a 79n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

More data for this
Ligand-Target Pair
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50188594
PNG
(CHEBI:62878 | CHEMBL1086580)
Show SMILES Oc1nc(nc2CCSCc12)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)
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n/an/a 95n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50232346
PNG
(CHEMBL4101890)
Show SMILES C[C@H]1CN(C[C@@H](C)N1)c1cc(C)c(cn1)-c1ccc(cc1)-c1nc2n(C)ccc2c(=O)[nH]1 |r|
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n/an/a 100n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

More data for this
Ligand-Target Pair
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50232346
PNG
(CHEMBL4101890)
Show SMILES C[C@H]1CN(C[C@@H](C)N1)c1cc(C)c(cn1)-c1ccc(cc1)-c1nc2n(C)ccc2c(=O)[nH]1 |r|
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n/an/a 100n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM50145156
PNG
(CHEMBL3764816)
Show SMILES Cn1ncnc1[C@H]1[C@@H](Nc2cc(F)cc3c2c1n[nH]c3=O)c1ccc(F)cc1 |r|
Show InChI InChI=1/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/s2
PDB

UniProtKB/SwissProt

antibodypedia
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CHEMBL
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n/an/a 107n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

More data for this
Ligand-Target Pair
Tankyrase 1/2


(Homo sapiens (Human))
BDBM50145156
PNG
(CHEMBL3764816)
Show SMILES Cn1ncnc1[C@H]1[C@@H](Nc2cc(F)cc3c2c1n[nH]c3=O)c1ccc(F)cc1 |r|
Show InChI InChI=1/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/s2
PDB

UniProtKB/SwissProt

antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
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n/an/a 108n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

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


(Homo sapiens (Human))
BDBM50089867
PNG
(CHEMBL3577626)
Show SMILES Clc1ccc(CCNC(=O)c2ccccc2N2CCC(=O)NC2=O)c(Cl)c1
Show InChI InChI=1S/C19H17Cl2N3O3/c20-13-6-5-12(15(21)11-13)7-9-22-18(26)14-3-1-2-4-16(14)24-10-8-17(25)23-19(24)27/h1-6,11H,7-10H2,(H,22,26)(H,23,25,27)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
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n/an/a 110n/an/an/an/an/an/a



£Philochem AG

Curated by ChEMBL


Assay Description
Inhibition of full length PARP1 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ADP-ribosyl transferase activity u...


J Med Chem 58: 5143-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00432
BindingDB Entry DOI: 10.7270/Q2R2134J
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50089867
PNG
(CHEMBL3577626)
Show SMILES Clc1ccc(CCNC(=O)c2ccccc2N2CCC(=O)NC2=O)c(Cl)c1
Show InChI InChI=1S/C19H17Cl2N3O3/c20-13-6-5-12(15(21)11-13)7-9-22-18(26)14-3-1-2-4-16(14)24-10-8-17(25)23-19(24)27/h1-6,11H,7-10H2,(H,22,26)(H,23,25,27)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 110n/an/an/an/an/an/a



£Philochem AG

Curated by ChEMBL


Assay Description
Inhibition of full length PARP1 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as reduction in ADP-ribosyl transferase activity u...


J Med Chem 58: 5143-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00432
BindingDB Entry DOI: 10.7270/Q2R2134J
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD2 or PARP2)


(Homo sapiens (Human))
BDBM50188594
PNG
(CHEBI:62878 | CHEMBL1086580)
Show SMILES Oc1nc(nc2CCSCc12)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
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PC sid
PDB
UniChem
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n/an/a 114n/an/an/an/an/an/a



Health& Science University

Curated by ChEMBL




J Med Chem 60: 1262-1271 (2017)

More data for this
Ligand-Target Pair
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