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10 similar compounds to monomer 50004007

Compile data set for download or QSAR
Wt: 377.4
BDBM138342
Wt: 377.4
BDBM138344
Wt: 452.5
BDBM50004001
Wt: 348.4
BDBM50004020
Wt: 334.4
BDBM50004022
Wt: 272.3
BDBM50008578
Wt: 350.4
BDBM50037175
Wt: 359.4
BDBM50078448
Wt: 273.3
BDBM50309919
Wt: 320.3
BDBM50393842

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 43 hits for monomerid = 138342,138344,50004001,50004020,50004022,50008578,50037175,50078448,50309919,50393842   
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
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50309919
PNG
(3-oxo-2-(piperidin-4-ylmethyl)isoindoline-4-carbox...)
Show SMILES NC(=O)c1cccc2CN(CC3CCNCC3)C(=O)c12
Show InChI InChI=1S/C15H19N3O2/c16-14(19)12-3-1-2-11-9-18(15(20)13(11)12)8-10-4-6-17-7-5-10/h1-3,10,17H,4-9H2,(H2,16,19)
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384n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by microplate scintillation counting


Bioorg Med Chem Lett 20: 1023-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.042
BindingDB Entry DOI: 10.7270/Q2G44QDX
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50078448
PNG
(3-{[3-Oxo-2-(2-piperidin-4-yl-ethyl)-2,3-dihydro-1...)
Show SMILES OC(=O)CCNC(=O)c1ccc2CN(CCC3CCNCC3)C(=O)c2c1
Show InChI InChI=1S/C19H25N3O4/c23-17(24)5-9-21-18(25)14-1-2-15-12-22(19(26)16(15)11-14)10-6-13-3-7-20-8-4-13/h1-2,11,13,20H,3-10,12H2,(H,21,25)(H,23,24)
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n/an/a 2.50E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of 10 uM ADP-induced human gel filtered platelet aggregation with 0.1 mg/mL human fibrinogen


Citation and Details

Article DOI: 10.1016/S0960-894X(01)80381-4
BindingDB Entry DOI: 10.7270/Q29K4CH2
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Parp1)


(Mus musculus)
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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US Patent
n/an/a 40n/an/an/an/an/an/a



Nerviano Medical Sciences S.R.L.

US Patent


Assay Description
Affinity evaluation of the tested compounds and their selectivity with respect to the different PARP isoforms of interest was assessed in a displacem...


US Patent US8877944 (2014)


BindingDB Entry DOI: 10.7270/Q2NG4PBM
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50008578
PNG
(2-[2-(1-Methyl-piperidin-4-yl)-ethyl]-isoindole-1,...)
Show SMILES CN1CCC(CCN2C(=O)c3ccccc3C2=O)CC1
Show InChI InChI=1S/C16H20N2O2/c1-17-9-6-12(7-10-17)8-11-18-15(19)13-4-2-3-5-14(13)16(18)20/h2-5,12H,6-11H2,1H3
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n/an/a 0.900n/an/an/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase activity


J Med Chem 35: 590-601 (1992)


Article DOI: 10.1021/jm00081a023
BindingDB Entry DOI: 10.7270/Q2VQ31NP
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50004001
PNG
(5-Benzoyl-2-[2-(1-benzyl-piperidin-4-yl)-ethyl]-is...)
Show SMILES O=C(c1ccccc1)c1ccc2C(=O)N(CCC3CCN(Cc4ccccc4)CC3)C(=O)c2c1
Show InChI InChI=1S/C29H28N2O3/c32-27(23-9-5-2-6-10-23)24-11-12-25-26(19-24)29(34)31(28(25)33)18-15-21-13-16-30(17-14-21)20-22-7-3-1-4-8-22/h1-12,19,21H,13-18,20H2
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n/an/a 2.40n/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained from mouse brain homogenate.


J Med Chem 35: 4542-8 (1993)


Article DOI: 10.1021/jm00102a005
BindingDB Entry DOI: 10.7270/Q25M64P8
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50004020
PNG
(2-(2-(1-benzylpiperidin-4-yl)ethyl)isoindoline-1,3...)
Show SMILES O=C1N(CCC2CCN(Cc3ccccc3)CC2)C(=O)c2ccccc12
Show InChI InChI=1S/C22H24N2O2/c25-21-19-8-4-5-9-20(19)22(26)24(21)15-12-17-10-13-23(14-11-17)16-18-6-2-1-3-7-18/h1-9,17H,10-16H2
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n/an/a 30n/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained from mouse brain homogenate.


J Med Chem 35: 4542-8 (1993)


Article DOI: 10.1021/jm00102a005
BindingDB Entry DOI: 10.7270/Q25M64P8
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50004022
PNG
(2-(2-(1-benzylpiperidin-4-yl)ethyl)isoindolin-1-on...)
Show SMILES O=C1N(CCC2CCN(Cc3ccccc3)CC2)Cc2ccccc12
Show InChI InChI=1S/C22H26N2O/c25-22-21-9-5-4-8-20(21)17-24(22)15-12-18-10-13-23(14-11-18)16-19-6-2-1-3-7-19/h1-9,18H,10-17H2
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n/an/a 98n/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained from mouse brain homogenate.


J Med Chem 35: 4542-8 (1993)


Article DOI: 10.1021/jm00102a005
BindingDB Entry DOI: 10.7270/Q25M64P8
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50004020
PNG
(2-(2-(1-benzylpiperidin-4-yl)ethyl)isoindoline-1,3...)
Show SMILES O=C1N(CCC2CCN(Cc3ccccc3)CC2)C(=O)c2ccccc12
Show InChI InChI=1S/C22H24N2O2/c25-21-19-8-4-5-9-20(19)22(26)24(21)15-12-17-10-13-23(14-11-17)16-18-6-2-1-3-7-18/h1-9,17H,10-16H2
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n/an/a 30n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Inhibition concentration against rat acetylcholinesterase


J Med Chem 37: 3141-53 (1994)


Article DOI: 10.1021/jm00045a020
BindingDB Entry DOI: 10.7270/Q2JS9PHX
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM50037175
PNG
(2-[5-(Benzyl-ethyl-amino)-pentyl]-isoindole-1,3-di...)
Show SMILES CCN(CCCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1
Show InChI InChI=1S/C22H26N2O2/c1-2-23(17-18-11-5-3-6-12-18)15-9-4-10-16-24-21(25)19-13-7-8-14-20(19)22(24)26/h3,5-8,11-14H,2,4,9-10,15-17H2,1H3
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n/an/a 3.37E+3n/an/an/an/an/an/a



Takeda Chemical Industries, Ltd.

Curated by ChEMBL


Assay Description
Inhibition concentration against rat acetylcholinesterase


J Med Chem 37: 3141-53 (1994)


Article DOI: 10.1021/jm00045a020
BindingDB Entry DOI: 10.7270/Q2JS9PHX
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50078448
PNG
(3-{[3-Oxo-2-(2-piperidin-4-yl-ethyl)-2,3-dihydro-1...)
Show SMILES OC(=O)CCNC(=O)c1ccc2CN(CCC3CCNCC3)C(=O)c2c1
Show InChI InChI=1S/C19H25N3O4/c23-17(24)5-9-21-18(25)14-1-2-15-12-22(19(26)16(15)11-14)10-6-13-3-7-20-8-4-13/h1-2,11,13,20H,3-10,12H2,(H,21,25)(H,23,24)
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n/an/an/a 550n/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Equilibrium dissociation constant was measured from displacement of L-762,745 from Fibrinogen receptor of human platelets by flow cytometry


J Med Chem 42: 2409-21 (1999)


Article DOI: 10.1021/jm980722p
BindingDB Entry DOI: 10.7270/Q2HH6J8X
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50078448
PNG
(3-{[3-Oxo-2-(2-piperidin-4-yl-ethyl)-2,3-dihydro-1...)
Show SMILES OC(=O)CCNC(=O)c1ccc2CN(CCC3CCNCC3)C(=O)c2c1
Show InChI InChI=1S/C19H25N3O4/c23-17(24)5-9-21-18(25)14-1-2-15-12-22(19(26)16(15)11-14)10-6-13-3-7-20-8-4-13/h1-2,11,13,20H,3-10,12H2,(H,21,25)(H,23,24)
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n/an/a 27n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)


J Med Chem 42: 2409-21 (1999)


Article DOI: 10.1021/jm980722p
BindingDB Entry DOI: 10.7270/Q2HH6J8X
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/a 40n/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)


Article DOI: 10.1021/acs.jmedchem.5b00680
BindingDB Entry DOI: 10.7270/Q2JD4ZKF
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)


Article DOI: 10.1021/acs.jmedchem.5b00680
BindingDB Entry DOI: 10.7270/Q2JD4ZKF
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)


Article DOI: 10.1021/acs.jmedchem.5b00680
BindingDB Entry DOI: 10.7270/Q2JD4ZKF
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)


Article DOI: 10.1021/acs.jmedchem.5b00680
BindingDB Entry DOI: 10.7270/Q2JD4ZKF
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)


Article DOI: 10.1021/acs.jmedchem.5b00680
BindingDB Entry DOI: 10.7270/Q2JD4ZKF
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50004022
PNG
(2-(2-(1-benzylpiperidin-4-yl)ethyl)isoindolin-1-on...)
Show SMILES O=C1N(CCC2CCN(Cc3ccccc3)CC2)Cc2ccccc12
Show InChI InChI=1S/C22H26N2O/c25-22-21-9-5-4-8-20(21)17-24(22)15-12-18-10-13-23(14-11-18)16-19-6-2-1-3-7-19/h1-9,18H,10-17H2
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n/an/a 98n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of AChE


Eur J Med Chem 45: 1167-72 (2010)


Article DOI: 10.1016/j.ejmech.2009.12.038
BindingDB Entry DOI: 10.7270/Q25H7GFM
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50004020
PNG
(2-(2-(1-benzylpiperidin-4-yl)ethyl)isoindoline-1,3...)
Show SMILES O=C1N(CCC2CCN(Cc3ccccc3)CC2)C(=O)c2ccccc12
Show InChI InChI=1S/C22H24N2O2/c25-21-19-8-4-5-9-20(19)22(26)24(21)15-12-17-10-13-23(14-11-17)16-18-6-2-1-3-7-18/h1-9,17H,10-16H2
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n/an/a 80n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of AChE


Eur J Med Chem 45: 1167-72 (2010)


Article DOI: 10.1016/j.ejmech.2009.12.038
BindingDB Entry DOI: 10.7270/Q25H7GFM
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50004001
PNG
(5-Benzoyl-2-[2-(1-benzyl-piperidin-4-yl)-ethyl]-is...)
Show SMILES O=C(c1ccccc1)c1ccc2C(=O)N(CCC3CCN(Cc4ccccc4)CC3)C(=O)c2c1
Show InChI InChI=1S/C29H28N2O3/c32-27(23-9-5-2-6-10-23)24-11-12-25-26(19-24)29(34)31(28(25)33)18-15-21-13-16-30(17-14-21)20-22-7-3-1-4-8-22/h1-12,19,21H,13-18,20H2
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n/an/a 2.40n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of AChE


Eur J Med Chem 45: 1167-72 (2010)


Article DOI: 10.1016/j.ejmech.2009.12.038
BindingDB Entry DOI: 10.7270/Q25H7GFM
More data for this
Ligand-Target Pair
Integrin alpha-2/beta-3


(Homo sapiens (Human))
BDBM50078448
PNG
(3-{[3-Oxo-2-(2-piperidin-4-yl-ethyl)-2,3-dihydro-1...)
Show SMILES OC(=O)CCNC(=O)c1ccc2CN(CCC3CCNCC3)C(=O)c2c1
Show InChI InChI=1S/C19H25N3O4/c23-17(24)5-9-21-18(25)14-1-2-15-12-22(19(26)16(15)11-14)10-6-13-3-7-20-8-4-13/h1-2,11,13,20H,3-10,12H2,(H,21,25)(H,23,24)
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n/an/a 25n/an/an/an/an/an/a



A.V. Bogatsky Physico-Chemical Institute of the National Academy of Sciences of Ukraine

Curated by ChEMBL


Assay Description
Antagonist activity at integrin alpha2beta3-mediated aggregation in ADP-stimulated human platelets


Bioorg Med Chem Lett 21: 5971-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.063
BindingDB Entry DOI: 10.7270/Q26Q1XNS
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50004022
PNG
(2-(2-(1-benzylpiperidin-4-yl)ethyl)isoindolin-1-on...)
Show SMILES O=C1N(CCC2CCN(Cc3ccccc3)CC2)Cc2ccccc12
Show InChI InChI=1S/C22H26N2O/c25-22-21-9-5-4-8-20(21)17-24(22)15-12-18-10-13-23(14-11-18)16-19-6-2-1-3-7-19/h1-9,18H,10-17H2
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n/an/a 98n/an/an/an/an/an/a



Eisai Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against acetylcholinesterase


J Med Chem 38: 4821-9 (1996)


Article DOI: 10.1021/jm00024a009
BindingDB Entry DOI: 10.7270/Q2QC045T
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50004020
PNG
(2-(2-(1-benzylpiperidin-4-yl)ethyl)isoindoline-1,3...)
Show SMILES O=C1N(CCC2CCN(Cc3ccccc3)CC2)C(=O)c2ccccc12
Show InChI InChI=1S/C22H24N2O2/c25-21-19-8-4-5-9-20(19)22(26)24(21)15-12-17-10-13-23(14-11-17)16-18-6-2-1-3-7-18/h1-9,17H,10-16H2
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n/an/a 30n/an/an/an/an/an/a



Eisai Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against acetylcholinesterase


J Med Chem 38: 4821-9 (1996)


Article DOI: 10.1021/jm00024a009
BindingDB Entry DOI: 10.7270/Q2QC045T
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50078448
PNG
(3-{[3-Oxo-2-(2-piperidin-4-yl-ethyl)-2,3-dihydro-1...)
Show SMILES OC(=O)CCNC(=O)c1ccc2CN(CCC3CCNCC3)C(=O)c2c1
Show InChI InChI=1S/C19H25N3O4/c23-17(24)5-9-21-18(25)14-1-2-15-12-22(19(26)16(15)11-14)10-6-13-3-7-20-8-4-13/h1-2,11,13,20H,3-10,12H2,(H,21,25)(H,23,24)
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n/an/an/a 550n/an/an/an/an/a



COR Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Dissociation constant for alpha IIb beta-3 integrin rested platelets


J Med Chem 43: 3453-73 (2000)


Article DOI: 10.1021/jm000022w
BindingDB Entry DOI: 10.7270/Q2ZS2X79
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50078448
PNG
(3-{[3-Oxo-2-(2-piperidin-4-yl-ethyl)-2,3-dihydro-1...)
Show SMILES OC(=O)CCNC(=O)c1ccc2CN(CCC3CCNCC3)C(=O)c2c1
Show InChI InChI=1S/C19H25N3O4/c23-17(24)5-9-21-18(25)14-1-2-15-12-22(19(26)16(15)11-14)10-6-13-3-7-20-8-4-13/h1-2,11,13,20H,3-10,12H2,(H,21,25)(H,23,24)
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n/an/a 25n/an/an/an/an/an/a



COR Therapeutics, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of gel filtered platelet aggregation induced by ADP.


J Med Chem 43: 3453-73 (2000)


Article DOI: 10.1021/jm000022w
BindingDB Entry DOI: 10.7270/Q2ZS2X79
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Homo sapiens (Human))
BDBM50393842
PNG
(CHEMBL2159749)
Show SMILES O=C(N1CCCC1)c1cccc2CN(Cc3ccccc3)C(=O)c12
Show InChI InChI=1S/C20H20N2O2/c23-19(21-11-4-5-12-21)17-10-6-9-16-14-22(20(24)18(16)17)13-15-7-2-1-3-8-15/h1-3,6-10H,4-5,11-14H2
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n/an/a 150n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition at human recombinant POP


J Med Chem 55: 6306-15 (2012)


Article DOI: 10.1021/jm3002839
BindingDB Entry DOI: 10.7270/Q2D79CHF
More data for this
Ligand-Target Pair
Fibroblast activation protein alpha


(Homo sapiens (Human))
BDBM50393842
PNG
(CHEMBL2159749)
Show SMILES O=C(N1CCCC1)c1cccc2CN(Cc3ccccc3)C(=O)c12
Show InChI InChI=1S/C20H20N2O2/c23-19(21-11-4-5-12-21)17-10-6-9-16-14-22(20(24)18(16)17)13-15-7-2-1-3-8-15/h1-3,6-10H,4-5,11-14H2
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n/an/a>1.00E+5n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition at human recombinant FAPalpha


J Med Chem 55: 6306-15 (2012)


Article DOI: 10.1021/jm3002839
BindingDB Entry DOI: 10.7270/Q2D79CHF
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Homo sapiens (Human))
BDBM50393842
PNG
(CHEMBL2159749)
Show SMILES O=C(N1CCCC1)c1cccc2CN(Cc3ccccc3)C(=O)c12
Show InChI InChI=1S/C20H20N2O2/c23-19(21-11-4-5-12-21)17-10-6-9-16-14-22(20(24)18(16)17)13-15-7-2-1-3-8-15/h1-3,6-10H,4-5,11-14H2
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n/an/a 680n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of POP in intact human HCEC cells using Cbz-Gly-Pro-AMC substrate incubated for 30 mins by fluorimetric assay


J Med Chem 55: 6306-15 (2012)


Article DOI: 10.1021/jm3002839
BindingDB Entry DOI: 10.7270/Q2D79CHF
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Homo sapiens (Human))
BDBM50393842
PNG
(CHEMBL2159749)
Show SMILES O=C(N1CCCC1)c1cccc2CN(Cc3ccccc3)C(=O)c12
Show InChI InChI=1S/C20H20N2O2/c23-19(21-11-4-5-12-21)17-10-6-9-16-14-22(20(24)18(16)17)13-15-7-2-1-3-8-15/h1-3,6-10H,4-5,11-14H2
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n/an/a 640n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of POP in intact human LNZ308 cells using Cbz-Gly-Pro-AMC substrate incubated for 30 mins by fluorimetric assay


J Med Chem 55: 6306-15 (2012)


Article DOI: 10.1021/jm3002839
BindingDB Entry DOI: 10.7270/Q2D79CHF
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Homo sapiens (Human))
BDBM50393842
PNG
(CHEMBL2159749)
Show SMILES O=C(N1CCCC1)c1cccc2CN(Cc3ccccc3)C(=O)c12
Show InChI InChI=1S/C20H20N2O2/c23-19(21-11-4-5-12-21)17-10-6-9-16-14-22(20(24)18(16)17)13-15-7-2-1-3-8-15/h1-3,6-10H,4-5,11-14H2
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n/an/a 610n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of POP in intact human LN229 cells using Cbz-Gly-Pro-AMC substrate incubated for 30 mins by fluorimetric assay


J Med Chem 55: 6306-15 (2012)


Article DOI: 10.1021/jm3002839
BindingDB Entry DOI: 10.7270/Q2D79CHF
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Homo sapiens (Human))
BDBM50393842
PNG
(CHEMBL2159749)
Show SMILES O=C(N1CCCC1)c1cccc2CN(Cc3ccccc3)C(=O)c12
Show InChI InChI=1S/C20H20N2O2/c23-19(21-11-4-5-12-21)17-10-6-9-16-14-22(20(24)18(16)17)13-15-7-2-1-3-8-15/h1-3,6-10H,4-5,11-14H2
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n/an/a 580n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of POP in intact human LN18 cells using Cbz-Gly-Pro-AMC substrate incubated for 30 mins by fluorimetric assay


J Med Chem 55: 6306-15 (2012)


Article DOI: 10.1021/jm3002839
BindingDB Entry DOI: 10.7270/Q2D79CHF
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Homo sapiens (Human))
BDBM50393842
PNG
(CHEMBL2159749)
Show SMILES O=C(N1CCCC1)c1cccc2CN(Cc3ccccc3)C(=O)c12
Show InChI InChI=1S/C20H20N2O2/c23-19(21-11-4-5-12-21)17-10-6-9-16-14-22(20(24)18(16)17)13-15-7-2-1-3-8-15/h1-3,6-10H,4-5,11-14H2
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n/an/a 620n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of POP in human HCEC cell extracts using Cbz-Gly-Pro-AMC substrate incubated for 30 mins by fluorimetric assay


J Med Chem 55: 6306-15 (2012)


Article DOI: 10.1021/jm3002839
BindingDB Entry DOI: 10.7270/Q2D79CHF
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Homo sapiens (Human))
BDBM50393842
PNG
(CHEMBL2159749)
Show SMILES O=C(N1CCCC1)c1cccc2CN(Cc3ccccc3)C(=O)c12
Show InChI InChI=1S/C20H20N2O2/c23-19(21-11-4-5-12-21)17-10-6-9-16-14-22(20(24)18(16)17)13-15-7-2-1-3-8-15/h1-3,6-10H,4-5,11-14H2
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n/an/a 350n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of POP in human LNZ308 cell extracts using Cbz-Gly-Pro-AMC substrate incubated for 30 mins by fluorimetric assay


J Med Chem 55: 6306-15 (2012)


Article DOI: 10.1021/jm3002839
BindingDB Entry DOI: 10.7270/Q2D79CHF
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Homo sapiens (Human))
BDBM50393842
PNG
(CHEMBL2159749)
Show SMILES O=C(N1CCCC1)c1cccc2CN(Cc3ccccc3)C(=O)c12
Show InChI InChI=1S/C20H20N2O2/c23-19(21-11-4-5-12-21)17-10-6-9-16-14-22(20(24)18(16)17)13-15-7-2-1-3-8-15/h1-3,6-10H,4-5,11-14H2
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n/an/a 500n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of POP in human LN229 cell extracts using Cbz-Gly-Pro-AMC substrate incubated for 30 mins by fluorimetric assay


J Med Chem 55: 6306-15 (2012)


Article DOI: 10.1021/jm3002839
BindingDB Entry DOI: 10.7270/Q2D79CHF
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Homo sapiens (Human))
BDBM50393842
PNG
(CHEMBL2159749)
Show SMILES O=C(N1CCCC1)c1cccc2CN(Cc3ccccc3)C(=O)c12
Show InChI InChI=1S/C20H20N2O2/c23-19(21-11-4-5-12-21)17-10-6-9-16-14-22(20(24)18(16)17)13-15-7-2-1-3-8-15/h1-3,6-10H,4-5,11-14H2
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n/an/a 620n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of POP in human LN18 cell extracts using Cbz-Gly-Pro-AMC substrate incubated for 30 mins by fluorimetric assay


J Med Chem 55: 6306-15 (2012)


Article DOI: 10.1021/jm3002839
BindingDB Entry DOI: 10.7270/Q2D79CHF
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50078448
PNG
(3-{[3-Oxo-2-(2-piperidin-4-yl-ethyl)-2,3-dihydro-1...)
Show SMILES OC(=O)CCNC(=O)c1ccc2CN(CCC3CCNCC3)C(=O)c2c1
Show InChI InChI=1S/C19H25N3O4/c23-17(24)5-9-21-18(25)14-1-2-15-12-22(19(26)16(15)11-14)10-6-13-3-7-20-8-4-13/h1-2,11,13,20H,3-10,12H2,(H,21,25)(H,23,24)
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n/an/an/a 120n/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Competition with [1251]L-692,884 for binding to purified alpha IIb/beta3 integrin, activated by coating onto yttrium silicate scintillation proximity...


Bioorg Med Chem Lett 10: 1943-8 (2001)


Article DOI: 10.1016/s0960-894x(00)00385-1
BindingDB Entry DOI: 10.7270/Q2GB2380
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50078448
PNG
(3-{[3-Oxo-2-(2-piperidin-4-yl-ethyl)-2,3-dihydro-1...)
Show SMILES OC(=O)CCNC(=O)c1ccc2CN(CCC3CCNCC3)C(=O)c2c1
Show InChI InChI=1S/C19H25N3O4/c23-17(24)5-9-21-18(25)14-1-2-15-12-22(19(26)16(15)11-14)10-6-13-3-7-20-8-4-13/h1-2,11,13,20H,3-10,12H2,(H,21,25)(H,23,24)
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n/an/an/a 13n/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to resting form of alpha IIb/beta3 integrin by flow cytometry using fluorescein ligand L-726,745 displacement from human platelets.


Bioorg Med Chem Lett 10: 1943-8 (2001)


Article DOI: 10.1016/s0960-894x(00)00385-1
BindingDB Entry DOI: 10.7270/Q2GB2380
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50078448
PNG
(3-{[3-Oxo-2-(2-piperidin-4-yl-ethyl)-2,3-dihydro-1...)
Show SMILES OC(=O)CCNC(=O)c1ccc2CN(CCC3CCNCC3)C(=O)c2c1
Show InChI InChI=1S/C19H25N3O4/c23-17(24)5-9-21-18(25)14-1-2-15-12-22(19(26)16(15)11-14)10-6-13-3-7-20-8-4-13/h1-2,11,13,20H,3-10,12H2,(H,21,25)(H,23,24)
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n/an/a 27n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of aggregation of human gel-filtered platelets measured by light transmittance method at 37 degrees C.


Bioorg Med Chem Lett 10: 1943-8 (2001)


Article DOI: 10.1016/s0960-894x(00)00385-1
BindingDB Entry DOI: 10.7270/Q2GB2380
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50004022
PNG
(2-(2-(1-benzylpiperidin-4-yl)ethyl)isoindolin-1-on...)
Show SMILES O=C1N(CCC2CCN(Cc3ccccc3)CC2)Cc2ccccc12
Show InChI InChI=1S/C22H26N2O/c25-22-21-9-5-4-8-20(21)17-24(22)15-12-18-10-13-23(14-11-18)16-19-6-2-1-3-7-19/h1-9,18H,10-17H2
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n/an/a 98.0n/an/an/an/an/an/a



University of Missouri-St. Louis

Curated by ChEMBL


Assay Description
Inhibition against Acetylcholinesterase (AChE)


J Med Chem 39: 380-7 (1996)


Article DOI: 10.1021/jm950704x
BindingDB Entry DOI: 10.7270/Q25D8T1Q
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50004020
PNG
(2-(2-(1-benzylpiperidin-4-yl)ethyl)isoindoline-1,3...)
Show SMILES O=C1N(CCC2CCN(Cc3ccccc3)CC2)C(=O)c2ccccc12
Show InChI InChI=1S/C22H24N2O2/c25-21-19-8-4-5-9-20(19)22(26)24(21)15-12-17-10-13-23(14-11-17)16-18-6-2-1-3-7-18/h1-9,17H,10-16H2
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n/an/a 30.0n/an/an/an/an/an/a



University of Missouri-St. Louis

Curated by ChEMBL


Assay Description
Inhibition against Acetylcholinesterase (AChE)


J Med Chem 39: 380-7 (1996)


Article DOI: 10.1021/jm950704x
BindingDB Entry DOI: 10.7270/Q25D8T1Q
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50078448
PNG
(3-{[3-Oxo-2-(2-piperidin-4-yl-ethyl)-2,3-dihydro-1...)
Show SMILES OC(=O)CCNC(=O)c1ccc2CN(CCC3CCNCC3)C(=O)c2c1
Show InChI InChI=1S/C19H25N3O4/c23-17(24)5-9-21-18(25)14-1-2-15-12-22(19(26)16(15)11-14)10-6-13-3-7-20-8-4-13/h1-2,11,13,20H,3-10,12H2,(H,21,25)(H,23,24)
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n/an/an/a 100n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against alpha IIb beta3 integrin in the presence of L-736622.


Bioorg Med Chem Lett 6: 2519-2524 (1996)


Article DOI: 10.1016/0960-894X(96)00473-8
BindingDB Entry DOI: 10.7270/Q2SB45Q6
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50078448
PNG
(3-{[3-Oxo-2-(2-piperidin-4-yl-ethyl)-2,3-dihydro-1...)
Show SMILES OC(=O)CCNC(=O)c1ccc2CN(CCC3CCNCC3)C(=O)c2c1
Show InChI InChI=1S/C19H25N3O4/c23-17(24)5-9-21-18(25)14-1-2-15-12-22(19(26)16(15)11-14)10-6-13-3-7-20-8-4-13/h1-2,11,13,20H,3-10,12H2,(H,21,25)(H,23,24)
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n/an/a 25n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of ADP-mediated platelet aggregation in human gel-filtered platelets


Bioorg Med Chem Lett 4: 1835-1840 (1994)


Article DOI: 10.1016/S0960-894X(01)80380-2
BindingDB Entry DOI: 10.7270/Q2F76DVH
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Parp1)


(Mus musculus)
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)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/an/a<30n/an/an/an/an/a



Nerviano Medical Sciences S.R.L.

US Patent


Assay Description
The assay is based on the use of a probe of formula (IP) that binds to the NAD binding pocket and takes advantage of the significant change in the po...


US Patent US8877944 (2014)


BindingDB Entry DOI: 10.7270/Q2NG4PBM
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Parp1)


(Mus musculus)
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)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 80n/an/an/an/an/an/a



Nerviano Medical Sciences S.R.L.

US Patent


Assay Description
Affinity evaluation of the tested compounds and their selectivity with respect to the different PARP isoforms of interest was assessed in a displacem...


US Patent US8877944 (2014)


BindingDB Entry DOI: 10.7270/Q2NG4PBM
More data for this
Ligand-Target Pair