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Compile Data Set for Download or QSAR

Found 131 hits from Eisai Inc.   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50088512
PNG
(CHEBI:59609 | CHEMBL3527338)
Show SMILES O[C@@H]1[C@@H](O)[C@H](OC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)O[C@@H]([C@H]1O)C(O)=O
Show InChI InChI=1S/C20H19Cl2NO8/c21-10-5-3-6-11(22)14(10)23-12-7-2-1-4-9(12)8-13(24)30-20-17(27)15(25)16(26)18(31-20)19(28)29/h1-7,15-18,20,23,25-27H,8H2,(H,28,29)/t15-,16-,17+,18-,20+/m0/s1
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4.32E+3n/an/an/an/an/an/an/an/a



Eisai Inc.

Curated by ChEMBL


Assay Description
Reversible inhibition of human CES1 assessed as hydrolysis of 4NPA to 4NP


Drug Metab Dispos 41: 698-703 (2013)


Article DOI: 10.1124/dmd.112.050252
BindingDB Entry DOI: 10.7270/Q25D8TKW
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50088513
PNG
(CHEMBL3526940)
Show SMILES O[C@H]1[C@H](OC(=O)[C@@H](N2CCc3sccc3C2)c2ccccc2Cl)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O
Show InChI InChI=1S/C21H22ClNO8S/c22-12-4-2-1-3-11(12)14(23-7-5-13-10(9-23)6-8-32-13)20(29)31-21-17(26)15(24)16(25)18(30-21)19(27)28/h1-4,6,8,14-18,21,24-26H,5,7,9H2,(H,27,28)/t14-,15-,16-,17+,18-,21-/m0/s1
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2.48E+4n/an/an/an/an/an/an/an/a



Eisai Inc.

Curated by ChEMBL


Assay Description
Reversible inhibition of human CES1 assessed as hydrolysis of 4NPA to 4NP


Drug Metab Dispos 41: 698-703 (2013)


Article DOI: 10.1124/dmd.112.050252
BindingDB Entry DOI: 10.7270/Q25D8TKW
More data for this
Ligand-Target Pair
Cytidine deaminase (CDA)


(Homo sapiens (Human))
BDBM50007037
PNG
(CHEBI:23774 | CHEMBL3237555)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1CCC(=O)NC1=O
Show InChI InChI=1S/C9H14N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h4,6-8,12,14-15H,1-3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1
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4.00E+4n/an/an/an/an/an/an/an/a



Eisai Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cytidine deaminase by spectrophotometrically


J Med Chem 57: 2582-8 (2014)


Article DOI: 10.1021/jm401856k
BindingDB Entry DOI: 10.7270/Q2NK3GJG
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50088514
PNG
(CHEBI:88735 | CHEMBL3526740)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
Show InChI InChI=1S/C19H26O8/c1-9(2)8-11-4-6-12(7-5-11)10(3)18(25)27-19-15(22)13(20)14(21)16(26-19)17(23)24/h4-7,9-10,13-16,19-22H,8H2,1-3H3,(H,23,24)/t10?,13-,14-,15+,16-,19-/m0/s1
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3.55E+5n/an/an/an/an/an/an/an/a



Eisai Inc.

Curated by ChEMBL


Assay Description
Reversible inhibition of human CES1 assessed as hydrolysis of 4NPA to 4NP


Drug Metab Dispos 41: 698-703 (2013)


Article DOI: 10.1124/dmd.112.050252
BindingDB Entry DOI: 10.7270/Q25D8TKW
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50003616
PNG
(2-n-propyl-n-valeric acid | CHEMBL109 | DPA | Di-n...)
Show SMILES CCCC(CCC)C(O)=O
Show InChI InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
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3.63E+5n/an/an/an/an/an/an/an/a



Eisai Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CES1


Drug Metab Dispos 41: 698-703 (2013)


Article DOI: 10.1124/dmd.112.050252
BindingDB Entry DOI: 10.7270/Q25D8TKW
More data for this
Ligand-Target Pair
Cytidine deaminase (CDA)


(Homo sapiens (Human))
BDBM50007025
PNG
(TETRAHYDROURIDINE)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1CC[C@@H](O)NC1=O
Show InChI InChI=1S/C9H16N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h4-8,12-15H,1-3H2,(H,10,16)/t4-,5-,6-,7-,8-/m1/s1
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4.40E+5n/an/an/an/an/an/an/an/a



Eisai Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cytidine deaminase by spectrophotometrically


J Med Chem 57: 2582-8 (2014)


Article DOI: 10.1021/jm401856k
BindingDB Entry DOI: 10.7270/Q2NK3GJG
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50088516
PNG
(CHEMBL3526990)
Show SMILES COc1ccc2cc(ccc2c1)[C@@H](C)C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
Show InChI InChI=1S/C20H22O9/c1-9(10-3-4-12-8-13(27-2)6-5-11(12)7-10)19(26)29-20-16(23)14(21)15(22)17(28-20)18(24)25/h3-9,14-17,20-23H,1-2H3,(H,24,25)/t9-,14+,15+,16-,17+,20+/m1/s1
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4.68E+5n/an/an/an/an/an/an/an/a



Eisai Inc.

Curated by ChEMBL


Assay Description
Reversible inhibition of human CES1 assessed as hydrolysis of 4NPA to 4NP


Drug Metab Dispos 41: 698-703 (2013)


Article DOI: 10.1124/dmd.112.050252
BindingDB Entry DOI: 10.7270/Q25D8TKW
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM50088515
PNG
(CHEMBL3526991)
Show SMILES COc1ccc2cc(ccc2c1)[C@H](C)C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
Show InChI InChI=1S/C20H22O9/c1-9(10-3-4-12-8-13(27-2)6-5-11(12)7-10)19(26)29-20-16(23)14(21)15(22)17(28-20)18(24)25/h3-9,14-17,20-23H,1-2H3,(H,24,25)/t9-,14-,15-,16+,17-,20-/m0/s1
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7.07E+5n/an/an/an/an/an/an/an/a



Eisai Inc.

Curated by ChEMBL


Assay Description
Reversible inhibition of human CES1 assessed as hydrolysis of 4NPA to 4NP


Drug Metab Dispos 41: 698-703 (2013)


Article DOI: 10.1124/dmd.112.050252
BindingDB Entry DOI: 10.7270/Q25D8TKW
More data for this
Ligand-Target Pair
Carboxylesterase 2


(Homo sapiens)
BDBM50003616
PNG
(2-n-propyl-n-valeric acid | CHEMBL109 | DPA | Di-n...)
Show SMILES CCCC(CCC)C(O)=O
Show InChI InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
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7.90E+6n/an/an/an/an/an/an/an/a



Eisai Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CES2


Drug Metab Dispos 41: 698-703 (2013)


Article DOI: 10.1124/dmd.112.050252
BindingDB Entry DOI: 10.7270/Q25D8TKW
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM50392045
PNG
(CHEMBL2152561)
Show SMILES OC(=O)c1cccc(c1)-c1cccc(CCS)c1C(O)=O
Show InChI InChI=1S/C16H14O4S/c17-15(18)12-5-1-4-11(9-12)13-6-2-3-10(7-8-21)14(13)16(19)20/h1-6,9,21H,7-8H2,(H,17,18)(H,19,20)
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n/an/a 2n/an/an/an/an/an/a



Eisai Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GCP2 using N-acetyl-L-aspartyl-[3H]-L-glutamate as substrate by microplate assay


J Med Chem 55: 5922-32 (2012)


Article DOI: 10.1021/jm300488m
BindingDB Entry DOI: 10.7270/Q21J9BWN
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM50392040
PNG
(CHEMBL2152556)
Show SMILES OC(=O)c1cccc(COc2ccc(CS)cc2C(O)=O)c1
Show InChI InChI=1S/C16H14O5S/c17-15(18)12-3-1-2-10(6-12)8-21-14-5-4-11(9-22)7-13(14)16(19)20/h1-7,22H,8-9H2,(H,17,18)(H,19,20)
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n/an/a 2n/an/an/an/an/an/a



Eisai Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GCP2 using N-acetyl-L-aspartyl-[3H]-L-glutamate as substrate by microplate assay


J Med Chem 55: 5922-32 (2012)


Article DOI: 10.1021/jm300488m
BindingDB Entry DOI: 10.7270/Q21J9BWN
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM139633
PNG
(US8894989, 11)
Show SMILES Fc1ccc(cc1)C1=CCN(Cc2nc3cccc4c3c(n[nH]c4=O)[nH]2)CC1
Show InChI InChI=1S/C21H18FN5O/c22-15-6-4-13(5-7-15)14-8-10-27(11-9-14)12-18-23-17-3-1-2-16-19(17)20(24-18)25-26-21(16)28/h1-8H,9-12H2,(H,26,28)(H,23,24,25)
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n/an/a 6n/an/an/an/an/an/a



Eisai Inc.

US Patent


Assay Description
A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg,...


US Patent US8894989 (2014)


BindingDB Entry DOI: 10.7270/Q21J98GF
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM50392046
PNG
(CHEMBL2152562)
Show SMILES OC(=O)c1ccc(cc1)-c1cccc(CCS)c1C(O)=O
Show InChI InChI=1S/C16H14O4S/c17-15(18)12-6-4-10(5-7-12)13-3-1-2-11(8-9-21)14(13)16(19)20/h1-7,21H,8-9H2,(H,17,18)(H,19,20)
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n/an/a 7n/an/an/an/an/an/a



Eisai Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GCP2 using N-acetyl-L-aspartyl-[3H]-L-glutamate as substrate by microplate assay


J Med Chem 55: 5922-32 (2012)


Article DOI: 10.1021/jm300488m
BindingDB Entry DOI: 10.7270/Q21J9BWN
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM139634
PNG
(US8894989, 12)
Show SMILES Clc1ccc(cc1)N1CCN(Cc2nc3cccc4c3c(n[nH]c4=O)[nH]2)CC1
Show InChI InChI=1S/C20H19ClN6O/c21-13-4-6-14(7-5-13)27-10-8-26(9-11-27)12-17-22-16-3-1-2-15-18(16)19(23-17)24-25-20(15)28/h1-7H,8-12H2,(H,25,28)(H,22,23,24)
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n/an/a 9n/an/an/an/an/an/a



Eisai Inc.

US Patent


Assay Description
A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg,...


US Patent US8894989 (2014)


BindingDB Entry DOI: 10.7270/Q21J98GF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM139689
PNG
(US8894989, 76)
Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)NCc1nc2cccc3c2c(n[nH]c3=O)[nH]1
Show InChI InChI=1S/C17H12N6O4/c24-16(9-4-6-10(7-5-9)23(26)27)18-8-13-19-12-3-1-2-11-14(12)15(20-13)21-22-17(11)25/h1-7H,8H2,(H,18,24)(H,22,25)(H,19,20,21)
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n/an/a 10n/an/an/an/an/an/a



Eisai Inc.

US Patent


Assay Description
A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg,...


US Patent US8894989 (2014)


BindingDB Entry DOI: 10.7270/Q21J98GF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM139667
PNG
(US8894989, 46)
Show SMILES FC(F)(F)c1cccc(c1)S(=O)(=O)N1CCCN(Cc2nc3cccc4c3c(n[nH]c4=O)[nH]2)CC1
Show InChI InChI=1S/C22H21F3N6O3S/c23-22(24,25)14-4-1-5-15(12-14)35(33,34)31-9-3-8-30(10-11-31)13-18-26-17-7-2-6-16-19(17)20(27-18)28-29-21(16)32/h1-2,4-7,12H,3,8-11,13H2,(H,29,32)(H,26,27,28)
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n/an/a 11n/an/an/an/an/an/a



Eisai Inc.

US Patent


Assay Description
A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg,...


US Patent US8894989 (2014)


BindingDB Entry DOI: 10.7270/Q21J98GF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM139658
PNG
(US8894989, 37)
Show SMILES O=c1[nH]nc2[nH]c(CN3Cc4ccccc4C3)nc3cccc1c23
Show InChI InChI=1S/C18H15N5O/c24-18-13-6-3-7-14-16(13)17(21-22-18)20-15(19-14)10-23-8-11-4-1-2-5-12(11)9-23/h1-7H,8-10H2,(H,22,24)(H,19,20,21)
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n/an/a 12n/an/an/an/an/an/a



Eisai Inc.

US Patent


Assay Description
A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg,...


US Patent US8894989 (2014)


BindingDB Entry DOI: 10.7270/Q21J98GF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM139635
PNG
(US8894989, 13)
Show SMILES O=c1[nH]nc2[nH]c(CN3CCC(=CC3)c3ccccc3)nc3cccc1c23
Show InChI InChI=1S/C21H19N5O/c27-21-16-7-4-8-17-19(16)20(24-25-21)23-18(22-17)13-26-11-9-15(10-12-26)14-5-2-1-3-6-14/h1-9H,10-13H2,(H,25,27)(H,22,23,24)
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n/an/a 12n/an/an/an/an/an/a



Eisai Inc.

US Patent


Assay Description
A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg,...


US Patent US8894989 (2014)


BindingDB Entry DOI: 10.7270/Q21J98GF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM139676
PNG
(US8894989, 58)
Show SMILES CC(C)(C)c1ccc(cc1)S(=O)(=O)N1CCN(Cc2nc3cccc4c3c(n[nH]c4=O)[nH]2)CC1
Show InChI InChI=1S/C24H28N6O3S/c1-24(2,3)16-7-9-17(10-8-16)34(32,33)30-13-11-29(12-14-30)15-20-25-19-6-4-5-18-21(19)22(26-20)27-28-23(18)31/h4-10H,11-15H2,1-3H3,(H,28,31)(H,25,26,27)
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n/an/a 13n/an/an/an/an/an/a



Eisai Inc.

US Patent


Assay Description
A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg,...


US Patent US8894989 (2014)


BindingDB Entry DOI: 10.7270/Q21J98GF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM139651
PNG
(US8894989, 30)
Show SMILES O=c1[nH]nc2[nH]c(CN3CCN(CC3)c3ccccn3)nc3cccc1c23
Show InChI InChI=1S/C19H19N7O/c27-19-13-4-3-5-14-17(13)18(23-24-19)22-15(21-14)12-25-8-10-26(11-9-25)16-6-1-2-7-20-16/h1-7H,8-12H2,(H,24,27)(H,21,22,23)
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n/an/a 13n/an/an/an/an/an/a



Eisai Inc.

US Patent


Assay Description
A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg,...


US Patent US8894989 (2014)


BindingDB Entry DOI: 10.7270/Q21J98GF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM139663
PNG
(US8894989, 42)
Show SMILES O=c1[nH]nc2[nH]c(CN3CCC(CC3)c3c[nH]c4ccccc34)nc3cccc1c23
Show InChI InChI=1S/C23H22N6O/c30-23-16-5-3-7-19-21(16)22(27-28-23)26-20(25-19)13-29-10-8-14(9-11-29)17-12-24-18-6-2-1-4-15(17)18/h1-7,12,14,24H,8-11,13H2,(H,28,30)(H,25,26,27)
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n/an/a 13n/an/an/an/an/an/a



Eisai Inc.

US Patent


Assay Description
A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg,...


US Patent US8894989 (2014)


BindingDB Entry DOI: 10.7270/Q21J98GF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM139672
PNG
(US8894989, 54)
Show SMILES FC(F)(F)c1cccc(c1)S(=O)(=O)N1CCN(Cc2nc3cccc4c3c(n[nH]c4=O)[nH]2)CC1
Show InChI InChI=1S/C21H19F3N6O3S/c22-21(23,24)13-3-1-4-14(11-13)34(32,33)30-9-7-29(8-10-30)12-17-25-16-6-2-5-15-18(16)19(26-17)27-28-20(15)31/h1-6,11H,7-10,12H2,(H,28,31)(H,25,26,27)
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n/an/a 14n/an/an/an/an/an/a



Eisai Inc.

US Patent


Assay Description
A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg,...


US Patent US8894989 (2014)


BindingDB Entry DOI: 10.7270/Q21J98GF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM139682
PNG
(US8894989, 64)
Show SMILES Nc1ccc(cc1)S(=O)(=O)N1CCCN(Cc2nc3cccc4c3c(n[nH]c4=O)[nH]2)CC1
Show InChI InChI=1S/C21H23N7O3S/c22-14-5-7-15(8-6-14)32(30,31)28-10-2-9-27(11-12-28)13-18-23-17-4-1-3-16-19(17)20(24-18)25-26-21(16)29/h1,3-8H,2,9-13,22H2,(H,26,29)(H,23,24,25)
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n/an/a 15n/an/an/an/an/an/a



Eisai Inc.

US Patent


Assay Description
A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg,...


US Patent US8894989 (2014)


BindingDB Entry DOI: 10.7270/Q21J98GF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM139669
PNG
(US8894989, 51)
Show SMILES Fc1cccc(c1)S(=O)(=O)N1CCN(Cc2nc3cccc4c3c(n[nH]c4=O)[nH]2)CC1
Show InChI InChI=1S/C20H19FN6O3S/c21-13-3-1-4-14(11-13)31(29,30)27-9-7-26(8-10-27)12-17-22-16-6-2-5-15-18(16)19(23-17)24-25-20(15)28/h1-6,11H,7-10,12H2,(H,25,28)(H,22,23,24)
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n/an/a 15n/an/an/an/an/an/a



Eisai Inc.

US Patent


Assay Description
A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg,...


US Patent US8894989 (2014)


BindingDB Entry DOI: 10.7270/Q21J98GF
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM17762
PNG
(3-[2-carboxy-2-(3-sulfanylpropyl)ethyl]benzoic aci...)
Show SMILES OC(=O)C(CCCS)Cc1cccc(c1)C(O)=O
Show InChI InChI=1S/C13H16O4S/c14-12(15)10-4-1-3-9(7-10)8-11(13(16)17)5-2-6-18/h1,3-4,7,11,18H,2,5-6,8H2,(H,14,15)(H,16,17)
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n/an/a 15n/an/an/an/an/an/a



Eisai Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GCP2 using N-acetyl-L-aspartyl-[3H]-L-glutamate as substrate by microplate assay


J Med Chem 55: 5922-32 (2012)


Article DOI: 10.1021/jm300488m
BindingDB Entry DOI: 10.7270/Q21J9BWN
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM139660
PNG
(US8894989, 39)
Show SMILES O=c1[nH]nc2[nH]c(CN3CCN(CC3)c3ccncc3)nc3cccc1c23
Show InChI InChI=1S/C19H19N7O/c27-19-14-2-1-3-15-17(14)18(23-24-19)22-16(21-15)12-25-8-10-26(11-9-25)13-4-6-20-7-5-13/h1-7H,8-12H2,(H,24,27)(H,21,22,23)
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n/an/a 15n/an/an/an/an/an/a



Eisai Inc.

US Patent


Assay Description
A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg,...


US Patent US8894989 (2014)


BindingDB Entry DOI: 10.7270/Q21J98GF
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM50392041
PNG
(CHEMBL2152557)
Show SMILES OC(=O)c1ccc(COc2ccc(CS)cc2C(O)=O)cc1
Show InChI InChI=1S/C16H14O5S/c17-15(18)12-4-1-10(2-5-12)8-21-14-6-3-11(9-22)7-13(14)16(19)20/h1-7,22H,8-9H2,(H,17,18)(H,19,20)
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n/an/a 16n/an/an/an/an/an/a



Eisai Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GCP2 using N-acetyl-L-aspartyl-[3H]-L-glutamate as substrate by microplate assay


J Med Chem 55: 5922-32 (2012)


Article DOI: 10.1021/jm300488m
BindingDB Entry DOI: 10.7270/Q21J9BWN
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM139640
PNG
(US8894989, 18)
Show SMILES Clc1ccc(CCNCc2nc3cccc4c3c(n[nH]c4=O)[nH]2)cc1Cl
Show InChI InChI=1S/C18H15Cl2N5O/c19-12-5-4-10(8-13(12)20)6-7-21-9-15-22-14-3-1-2-11-16(14)17(23-15)24-25-18(11)26/h1-5,8,21H,6-7,9H2,(H,25,26)(H,22,23,24)
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n/an/a 17n/an/an/an/an/an/a



Eisai Inc.

US Patent


Assay Description
A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg,...


US Patent US8894989 (2014)


BindingDB Entry DOI: 10.7270/Q21J98GF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM139675
PNG
(US8894989, 57)
Show SMILES CC(C)c1ccc(cc1)S(=O)(=O)N1CCN(Cc2nc3cccc4c3c(n[nH]c4=O)[nH]2)CC1
Show InChI InChI=1S/C23H26N6O3S/c1-15(2)16-6-8-17(9-7-16)33(31,32)29-12-10-28(11-13-29)14-20-24-19-5-3-4-18-21(19)22(25-20)26-27-23(18)30/h3-9,15H,10-14H2,1-2H3,(H,27,30)(H,24,25,26)
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n/an/a 17n/an/an/an/an/an/a



Eisai Inc.

US Patent


Assay Description
A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg,...


US Patent US8894989 (2014)


BindingDB Entry DOI: 10.7270/Q21J98GF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM139641
PNG
(US8894989, 19)
Show SMILES FC(F)(F)c1cccc(CCNCc2nc3cccc4c3c(n[nH]c4=O)[nH]2)c1
Show InChI InChI=1S/C19H16F3N5O/c20-19(21,22)12-4-1-3-11(9-12)7-8-23-10-15-24-14-6-2-5-13-16(14)17(25-15)26-27-18(13)28/h1-6,9,23H,7-8,10H2,(H,27,28)(H,24,25,26)
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n/an/a 18n/an/an/an/an/an/a



Eisai Inc.

US Patent


Assay Description
A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg,...


US Patent US8894989 (2014)


BindingDB Entry DOI: 10.7270/Q21J98GF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM139636
PNG
(US8894989, 14)
Show SMILES Clc1ccc(CNCc2nc3cccc4c3c(n[nH]c4=O)[nH]2)cc1Cl
Show InChI InChI=1S/C17H13Cl2N5O/c18-11-5-4-9(6-12(11)19)7-20-8-14-21-13-3-1-2-10-15(13)16(22-14)23-24-17(10)25/h1-6,20H,7-8H2,(H,24,25)(H,21,22,23)
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n/an/a 18n/an/an/an/an/an/a



Eisai Inc.

US Patent


Assay Description
A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg,...


US Patent US8894989 (2014)


BindingDB Entry DOI: 10.7270/Q21J98GF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM139673
PNG
(US8894989, 55)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N1CCN(Cc2nc3cccc4c3c(n[nH]c4=O)[nH]2)CC1
Show InChI InChI=1S/C20H19ClN6O3S/c21-13-4-6-14(7-5-13)31(29,30)27-10-8-26(9-11-27)12-17-22-16-3-1-2-15-18(16)19(23-17)24-25-20(15)28/h1-7H,8-12H2,(H,25,28)(H,22,23,24)
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n/an/a 18n/an/an/an/an/an/a



Eisai Inc.

US Patent


Assay Description
A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg,...


US Patent US8894989 (2014)


BindingDB Entry DOI: 10.7270/Q21J98GF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM139632
PNG
(US8894989, 10)
Show SMILES O=c1[nH]nc2[nH]c(COc3ccccc3)nc3cccc1c23
Show InChI InChI=1S/C16H12N4O2/c21-16-11-7-4-8-12-14(11)15(19-20-16)18-13(17-12)9-22-10-5-2-1-3-6-10/h1-8H,9H2,(H,20,21)(H,17,18,19)
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n/an/a 19n/an/an/an/an/an/a



Eisai Inc.

US Patent


Assay Description
A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg,...


US Patent US8894989 (2014)


BindingDB Entry DOI: 10.7270/Q21J98GF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM139657
PNG
(US8894989, 36)
Show SMILES O=c1[nH]nc2[nH]c(CN3CCC(CC3)c3ccccc3)nc3cccc1c23
Show InChI InChI=1S/C21H21N5O/c27-21-16-7-4-8-17-19(16)20(24-25-21)23-18(22-17)13-26-11-9-15(10-12-26)14-5-2-1-3-6-14/h1-8,15H,9-13H2,(H,25,27)(H,22,23,24)
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n/an/a 19n/an/an/an/an/an/a



Eisai Inc.

US Patent


Assay Description
A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg,...


US Patent US8894989 (2014)


BindingDB Entry DOI: 10.7270/Q21J98GF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM139677
PNG
(US8894989, 59 | US8894989, 63)
Show SMILES CC(C)c1ccc(cc1)S(=O)(=O)N1CCCN(Cc2nc3cccc4c3c(n[nH]c4=O)[nH]2)CC1
Show InChI InChI=1S/C24H28N6O3S/c1-16(2)17-7-9-18(10-8-17)34(32,33)30-12-4-11-29(13-14-30)15-21-25-20-6-3-5-19-22(20)23(26-21)27-28-24(19)31/h3,5-10,16H,4,11-15H2,1-2H3,(H,28,31)(H,25,26,27)
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n/an/a 19n/an/an/an/an/an/a



Eisai Inc.

US Patent


Assay Description
A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg,...


US Patent US8894989 (2014)


BindingDB Entry DOI: 10.7270/Q21J98GF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM139659
PNG
(US8894989, 38)
Show SMILES O=c1[nH]nc2[nH]c(CN3CCCN(CC3)S(=O)(=O)c3ccccc3)nc3cccc1c23
Show InChI InChI=1S/C21H22N6O3S/c28-21-16-8-4-9-17-19(16)20(24-25-21)23-18(22-17)14-26-10-5-11-27(13-12-26)31(29,30)15-6-2-1-3-7-15/h1-4,6-9H,5,10-14H2,(H,25,28)(H,22,23,24)
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n/an/a 20n/an/an/an/an/an/a



Eisai Inc.

US Patent


Assay Description
A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg,...


US Patent US8894989 (2014)


BindingDB Entry DOI: 10.7270/Q21J98GF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM97556
PNG
(US8470825, 4b)
Show SMILES COCCN1CCN(Cc2ccc3oc4cccc5c4c(n[nH]c5=O)c3c2)CC1
Show InChI InChI=1S/C22H24N4O3/c1-28-12-11-25-7-9-26(10-8-25)14-15-5-6-18-17(13-15)21-20-16(22(27)24-23-21)3-2-4-19(20)29-18/h2-6,13H,7-12,14H2,1H3,(H,24,27)
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n/an/a 20n/an/an/an/a8.025



Eisai Inc.

US Patent


Assay Description
PARP assay using purified recombinant human PARP from Trevigan.


US Patent US8470825 (2013)


BindingDB Entry DOI: 10.7270/Q2DJ5D89
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM97558
PNG
(US8470825, 4d)
Show SMILES O=C1CN(Cc2ccc3oc4cccc5c4c(n[nH]c5=O)c3c2)CCN1
Show InChI InChI=1S/C19H16N4O3/c24-16-10-23(7-6-20-16)9-11-4-5-14-13(8-11)18-17-12(19(25)22-21-18)2-1-3-15(17)26-14/h1-5,8H,6-7,9-10H2,(H,20,24)(H,22,25)
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n/an/a 20n/an/an/an/a8.025



Eisai Inc.

US Patent


Assay Description
PARP assay using purified recombinant human PARP from Trevigan.


US Patent US8470825 (2013)


BindingDB Entry DOI: 10.7270/Q2DJ5D89
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM139639
PNG
(US8894989, 17)
Show SMILES O=c1[nH]nc2[nH]c(CN3CCC4(CC3)OCCO4)nc3cccc1c23
Show InChI InChI=1S/C17H19N5O3/c23-16-11-2-1-3-12-14(11)15(20-21-16)19-13(18-12)10-22-6-4-17(5-7-22)24-8-9-25-17/h1-3H,4-10H2,(H,21,23)(H,18,19,20)
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n/an/a 20n/an/an/an/an/an/a



Eisai Inc.

US Patent


Assay Description
A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg,...


US Patent US8894989 (2014)


BindingDB Entry DOI: 10.7270/Q21J98GF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM139638
PNG
(US8894989, 16)
Show SMILES FC(F)(F)c1cccc(CNCc2nc3cccc4c3c(n[nH]c4=O)[nH]2)c1
Show InChI InChI=1S/C18H14F3N5O/c19-18(20,21)11-4-1-3-10(7-11)8-22-9-14-23-13-6-2-5-12-15(13)16(24-14)25-26-17(12)27/h1-7,22H,8-9H2,(H,26,27)(H,23,24,25)
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n/an/a 21n/an/an/an/an/an/a



Eisai Inc.

US Patent


Assay Description
A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg,...


US Patent US8894989 (2014)


BindingDB Entry DOI: 10.7270/Q21J98GF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM139665
PNG
(US8894989, 44)
Show SMILES O=c1[nH]nc2[nH]c(CN3CCc4ccccc4C3)nc3cccc1c23
Show InChI InChI=1S/C19H17N5O/c25-19-14-6-3-7-15-17(14)18(22-23-19)21-16(20-15)11-24-9-8-12-4-1-2-5-13(12)10-24/h1-7H,8-11H2,(H,23,25)(H,20,21,22)
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n/an/a 21n/an/an/an/an/an/a



Eisai Inc.

US Patent


Assay Description
A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg,...


US Patent US8894989 (2014)


BindingDB Entry DOI: 10.7270/Q21J98GF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM139670
PNG
(US8894989, 52)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1CCN(Cc2nc3cccc4c3c(n[nH]c4=O)[nH]2)CC1
Show InChI InChI=1S/C21H22N6O3S/c1-14-5-7-15(8-6-14)31(29,30)27-11-9-26(10-12-27)13-18-22-17-4-2-3-16-19(17)20(23-18)24-25-21(16)28/h2-8H,9-13H2,1H3,(H,25,28)(H,22,23,24)
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n/an/a 21n/an/an/an/an/an/a



Eisai Inc.

US Patent


Assay Description
A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg,...


US Patent US8894989 (2014)


BindingDB Entry DOI: 10.7270/Q21J98GF
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens)
BDBM50332228
PNG
(1-(3-Carboxyphenyl)-3-(2-mercapto-ethyl)-1H-indole...)
Show SMILES OC(=O)c1c(CCS)c2ccccc2n1-c1cccc(c1)C(O)=O
Show InChI InChI=1S/C18H15NO4S/c20-17(21)11-4-3-5-12(10-11)19-15-7-2-1-6-13(15)14(8-9-24)16(19)18(22)23/h1-7,10,24H,8-9H2,(H,20,21)(H,22,23)
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n/an/a 22n/an/an/an/an/an/a



Eisai Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GCP2 using N-acetyl-L-aspartyl-[3H]-L-glutamate as substrate by microplate assay


J Med Chem 55: 5922-32 (2012)


Article DOI: 10.1021/jm300488m
BindingDB Entry DOI: 10.7270/Q21J9BWN
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM139683
PNG
(US8894989, 65)
Show SMILES O=c1[nH]nc2[nH]c(CN3CCCN(CC3)S(=O)(=O)c3ccc(cc3)-c3ccccc3)nc3cccc1c23
Show InChI InChI=1S/C27H26N6O3S/c34-27-22-8-4-9-23-25(22)26(30-31-27)29-24(28-23)18-32-14-5-15-33(17-16-32)37(35,36)21-12-10-20(11-13-21)19-6-2-1-3-7-19/h1-4,6-13H,5,14-18H2,(H,31,34)(H,28,29,30)
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n/an/a 22n/an/an/an/an/an/a



Eisai Inc.

US Patent


Assay Description
A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg,...


US Patent US8894989 (2014)


BindingDB Entry DOI: 10.7270/Q21J98GF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM139680
PNG
(US8894989, 62)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCCN(Cc2nc3cccc4c3c(n[nH]c4=O)[nH]2)CC1
Show InChI InChI=1S/C22H24N6O4S/c1-32-15-6-8-16(9-7-15)33(30,31)28-11-3-10-27(12-13-28)14-19-23-18-5-2-4-17-20(18)21(24-19)25-26-22(17)29/h2,4-9H,3,10-14H2,1H3,(H,26,29)(H,23,24,25)
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n/an/a 22n/an/an/an/an/an/a



Eisai Inc.

US Patent


Assay Description
A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg,...


US Patent US8894989 (2014)


BindingDB Entry DOI: 10.7270/Q21J98GF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM139630
PNG
(US8894989, 8)
Show SMILES O=c1[nH]nc2[nH]c(CN3CCN(CC3)c3ccccc3)nc3cccc1c23
Show InChI InChI=1S/C20H20N6O/c27-20-15-7-4-8-16-18(15)19(23-24-20)22-17(21-16)13-25-9-11-26(12-10-25)14-5-2-1-3-6-14/h1-8H,9-13H2,(H,24,27)(H,21,22,23)
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n/an/a 23n/an/an/an/an/an/a



Eisai Inc.

US Patent


Assay Description
A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg,...


US Patent US8894989 (2014)


BindingDB Entry DOI: 10.7270/Q21J98GF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM139687
PNG
(US8894989, 74 | US8894989, 75)
Show SMILES O=c1[nH]nc2[nH]c(CNS(=O)(=O)c3ccccc3)nc3cccc1c23
Show InChI InChI=1S/C16H13N5O3S/c22-16-11-7-4-8-12-14(11)15(20-21-16)19-13(18-12)9-17-25(23,24)10-5-2-1-3-6-10/h1-8,17H,9H2,(H,21,22)(H,18,19,20)
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n/an/a 23n/an/an/an/an/an/a



Eisai Inc.

US Patent


Assay Description
A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg,...


US Patent US8894989 (2014)


BindingDB Entry DOI: 10.7270/Q21J98GF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM139677
PNG
(US8894989, 59 | US8894989, 63)
Show SMILES CC(C)c1ccc(cc1)S(=O)(=O)N1CCCN(Cc2nc3cccc4c3c(n[nH]c4=O)[nH]2)CC1
Show InChI InChI=1S/C24H28N6O3S/c1-16(2)17-7-9-18(10-8-17)34(32,33)30-12-4-11-29(13-14-30)15-21-25-20-6-3-5-19-22(20)23(26-21)27-28-24(19)31/h3,5-10,16H,4,11-15H2,1-2H3,(H,28,31)(H,25,26,27)
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n/an/a 23n/an/an/an/an/an/a



Eisai Inc.

US Patent


Assay Description
A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg,...


US Patent US8894989 (2014)


BindingDB Entry DOI: 10.7270/Q21J98GF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM139671
PNG
(US8894989, 53)
Show SMILES O=c1[nH]nc2[nH]c(CN3CCN(CC3)S(=O)(=O)c3ccccc3)nc3cccc1c23
Show InChI InChI=1S/C20H20N6O3S/c27-20-15-7-4-8-16-18(15)19(23-24-20)22-17(21-16)13-25-9-11-26(12-10-25)30(28,29)14-5-2-1-3-6-14/h1-8H,9-13H2,(H,24,27)(H,21,22,23)
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n/an/a 23n/an/an/an/an/an/a



Eisai Inc.

US Patent


Assay Description
A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg,...


US Patent US8894989 (2014)


BindingDB Entry DOI: 10.7270/Q21J98GF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM139678
PNG
(US8894989, 60)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N1CCCN(Cc2nc3cccc4c3c(n[nH]c4=O)[nH]2)CC1
Show InChI InChI=1S/C21H21ClN6O3S/c22-14-5-7-15(8-6-14)32(30,31)28-10-2-9-27(11-12-28)13-18-23-17-4-1-3-16-19(17)20(24-18)25-26-21(16)29/h1,3-8H,2,9-13H2,(H,26,29)(H,23,24,25)
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n/an/a 24n/an/an/an/an/an/a



Eisai Inc.

US Patent


Assay Description
A convenient method to determine IC50 of a PARP inhibitor compound is a PARP assay using purified recombinant human PARP from Trevigan (Gaithersburg,...


US Patent US8894989 (2014)


BindingDB Entry DOI: 10.7270/Q21J98GF
More data for this
Ligand-Target Pair
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