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Found 2666 hits Enz. Inhib. hit(s) with Target = 'Poly [ADP-ribose] polymerase 1 (Parp1)'   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50427934
PNG
(CHEMBL2322618)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C27H21FN4O3/c28-21-9-8-15(13-22-17-5-1-2-6-18(17)26(34)31-30-22)12-20(21)27(35)32-11-10-16-4-3-7-19-24(16)23(32)14-29-25(19)33/h1-9,12,23H,10-11,13-14H2,(H,29,33)(H,31,34)
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n/an/a 0.310n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1 after 1 hr by ELISA


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50306267
PNG
(1-(2-(4-phenylpiperidin-1-yl)acetyl)-2,3,9,9a-tetr...)
Show SMILES O=C(CN1CCC(CC1)c1ccccc1)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C24H27N3O2/c28-22(16-26-12-9-18(10-13-26)17-5-2-1-3-6-17)27-14-11-19-7-4-8-20-23(19)21(27)15-25-24(20)29/h1-8,18,21H,9-16H2,(H,25,29)
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n/an/a 0.5n/an/an/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50084621
PNG
(BMN 673 | TALAZOPARIB | Talazoparib)
Show SMILES Cn1ncnc1[C@@H]1[C@H](Nc2cc(F)cc3c2c1n[nH]c3=O)c1ccc(F)cc1
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 0.600n/an/an/an/an/an/a



Istituto di Ricerche di Biologia Molecolare

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50309361
PNG
(2-(4-(5-((6,7-dichloro-1-oxo-1,2-dihydropyrrolo[1,...)
Show SMILES Fc1ccc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)cc1C(=O)N1CCN(CC1)c1ncccc1C#N
Show InChI InChI=1S/C25H19Cl2FN6O2/c26-19-12-21-24(35)31-14-17(34(21)22(19)27)10-15-3-4-20(28)18(11-15)25(36)33-8-6-32(7-9-33)23-16(13-29)2-1-5-30-23/h1-5,11-12,14H,6-10H2,(H,31,35)
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n/an/a 0.700n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by topcount microplate scintillation counter


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM206061
PNG
(US9255106, S3)
Show SMILES CC1CN(Cc2nnc(n12)C(F)(F)F)C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
Show InChI InChI=1/C23H18F4N6O2/c1-12-10-32(11-19-29-31-22(33(12)19)23(25,26)27)21(35)16-8-13(6-7-17(16)24)9-18-14-4-2-3-5-15(14)20(34)30-28-18/h2-8,12H,9-11H2,1H3,(H,30,34)
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US Patent
n/an/a 0.740n/an/an/an/an/an/a



Shanghai Institute of Materia Medica, Chinese Academy of Sciences

US Patent


Assay Description
In order to test the selectivity of substituents on piperazinotriazole ring within the PARP family, the selectivity of compound S3 and positive compo...


US Patent US9255106 (2016)

More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50446130
PNG
(AG-014699 | AG-14447 | RUCAPARIB | Rucaparib)
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 0.804n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin)


Bioorg Med Chem Lett 25: 4557-61 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
poly-ADP-ribose polymerase 1 (PARP1)


(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 0.900n/an/an/an/an/an/a



Shanghai Institute of Materia Medica, Chinese Academy of Sciences

US Patent


Assay Description
In order to test the selectivity of substituents on piperazinotriazole ring within the PARP family, the selectivity of compound S3 and positive compo...


US Patent US9255106 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50306262
PNG
(1-(pyrrolidine-3-carbonyl)-2,3,9,9a-tetrahydro-1H-...)
Show SMILES O=C(C1CCNC1)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C16H19N3O2/c20-15-12-3-1-2-10-5-7-19(13(9-18-15)14(10)12)16(21)11-4-6-17-8-11/h1-3,11,13,17H,4-9H2,(H,18,20)
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n/an/a 1n/an/an/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50306257
PNG
(1-(3-(1H-benzo[d]imidazol-1-yl)propanoyl)-2,3,9,9a...)
Show SMILES O=C(CCn1cnc2ccccc12)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C21H20N4O2/c26-19(9-10-24-13-23-16-6-1-2-7-17(16)24)25-11-8-14-4-3-5-15-20(14)18(25)12-22-21(15)27/h1-7,13,18H,8-12H2,(H,22,27)
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IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50309357
PNG
(6,7-dichloro-4-(4-fluoro-3-(4-(quinazolin-2-yl)pip...)
Show SMILES Fc1ccc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)cc1C(=O)N1CCN(CC1)c1ncc2ccccc2n1
Show InChI InChI=1S/C27H21Cl2FN6O2/c28-20-13-23-25(37)31-15-18(36(23)24(20)29)11-16-5-6-21(30)19(12-16)26(38)34-7-9-35(10-8-34)27-32-14-17-3-1-2-4-22(17)33-27/h1-6,12-15H,7-11H2,(H,31,37)
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n/an/a 1n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by topcount microplate scintillation counter


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50306263
PNG
(1-(azetidine-3-carbonyl)-2,3,9,9a-tetrahydro-1H-be...)
Show SMILES O=C(C1CNC1)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C15H17N3O2/c19-14-11-3-1-2-9-4-5-18(12(8-17-14)13(9)11)15(20)10-6-16-7-10/h1-3,10,12,16H,4-8H2,(H,17,19)
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IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50309375
PNG
(6,7-dichloro-4-(4-fluoro-3-(4-pivaloylpiperazine-1...)
Show SMILES CC(C)(C)C(=O)N1CCN(CC1)C(=O)c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F
Show InChI InChI=1S/C24H25Cl2FN4O3/c1-24(2,3)23(34)30-8-6-29(7-9-30)22(33)16-11-14(4-5-18(16)27)10-15-13-28-21(32)19-12-17(25)20(26)31(15)19/h4-5,11-13H,6-10H2,1-3H3,(H,28,32)
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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by topcount microplate scintillation counter


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50309350
PNG
(4-(3-(4-(azetidin-1-yl)piperidine-1-carbonyl)-4-fl...)
Show SMILES Fc1ccc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)cc1C(=O)N1CCC(CC1)N1CCC1
Show InChI InChI=1S/C23H23Cl2FN4O2/c24-18-12-20-22(31)27-13-16(30(20)21(18)25)10-14-2-3-19(26)17(11-14)23(32)29-8-4-15(5-9-29)28-6-1-7-28/h2-3,11-13,15H,1,4-10H2,(H,27,31)
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n/an/a 1n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by topcount microplate scintillation counter


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50309393
PNG
(4-(3-(1,4-diazepane-1-carbonyl)-4-fluorobenzyl)-7-...)
Show SMILES Fc1ccc(Cc2c[nH]c(=O)c3cc(Cl)cn23)cc1C(=O)N1CCCNCC1
Show InChI InChI=1S/C20H20ClFN4O2/c21-14-10-18-19(27)24-11-15(26(18)12-14)8-13-2-3-17(22)16(9-13)20(28)25-6-1-4-23-5-7-25/h2-3,9-12,23H,1,4-8H2,(H,24,27)
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n/an/a 1n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by topcount microplate scintillation counter


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27525
PNG
(N-[3-(morpholin-4-yl)propyl]-8-oxo-9-azatetracyclo...)
Show SMILES O=c1[nH]c-2c(Cc3cc(ccc-23)S(=O)(=O)NCCCN2CCOCC2)c2ccccc12
Show InChI InChI=1S/C23H25N3O4S/c27-23-20-5-2-1-4-19(20)21-15-16-14-17(6-7-18(16)22(21)25-23)31(28,29)24-8-3-9-26-10-12-30-13-11-26/h1-2,4-7,14,24H,3,8-13,15H2,(H,25,27)
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n/an/a 1n/an/an/an/a8.022



Inotek Pharmaceuticals Corporation



Assay Description
The potency of inhibition on purified PARP enzyme was determined for selected compounds, and the potency was compared with that of 3-aminobenzamide (...


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27525
PNG
(N-[3-(morpholin-4-yl)propyl]-8-oxo-9-azatetracyclo...)
Show SMILES O=c1[nH]c-2c(Cc3cc(ccc-23)S(=O)(=O)NCCCN2CCOCC2)c2ccccc12
Show InChI InChI=1S/C23H25N3O4S/c27-23-20-5-2-1-4-19(20)21-15-16-14-17(6-7-18(16)22(21)25-23)31(28,29)24-8-3-9-26-10-12-30-13-11-26/h1-2,4-7,14,24H,3,8-13,15H2,(H,25,27)
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n/an/a 1n/an/an/an/an/an/a



Johns Hopkins University Brain Science Institute

Curated by ChEMBL


Assay Description
Inhibition of PARP1


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50306253
PNG
(1-(2-(pyridin-3-yl)acetyl)-2,3,9,9a-tetrahydro-1H-...)
Show SMILES O=C(Cc1cccnc1)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C18H17N3O2/c22-16(9-12-3-2-7-19-10-12)21-8-6-13-4-1-5-14-17(13)15(21)11-20-18(14)23/h1-5,7,10,15H,6,8-9,11H2,(H,20,23)
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IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by scintillation proximity assay


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50309241
PNG
((R)-6-(4-fluoro-3-(4-(2-methylpyrrolidine-2-carbon...)
Show SMILES Cc1c(C)c(=O)[nH]nc1Cc1ccc(F)c(c1)C(=O)N1CCN(CC1)C(=O)[C@@]1(C)CCCN1
Show InChI InChI=1S/C24H30FN5O3/c1-15-16(2)21(31)28-27-20(15)14-17-5-6-19(25)18(13-17)22(32)29-9-11-30(12-10-29)23(33)24(3)7-4-8-26-24/h5-6,13,26H,4,7-12,14H2,1-3H3,(H,28,31)/t24-/m1/s1
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n/an/a 1.30n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50309356
PNG
(6,7-dichloro-4-(4-fluoro-3-(4-(quinazolin-4-yl)pip...)
Show SMILES Fc1ccc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)cc1C(=O)N1CCN(CC1)c1ncnc2ccccc12
Show InChI InChI=1S/C27H21Cl2FN6O2/c28-20-13-23-26(37)31-14-17(36(23)24(20)29)11-16-5-6-21(30)19(12-16)27(38)35-9-7-34(8-10-35)25-18-3-1-2-4-22(18)32-15-33-25/h1-6,12-15H,7-11H2,(H,31,37)
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n/an/a 1.40n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by topcount microplate scintillation counter


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50316229
PNG
(2-(1,2,3,4-tetrahydroisoquinolin-6-yl)-2H-indazole...)
Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc2CNCCc2c1
Show InChI InChI=1S/C17H16N4O/c18-17(22)15-3-1-2-13-10-21(20-16(13)15)14-5-4-12-9-19-7-6-11(12)8-14/h1-5,8,10,19H,6-7,9H2,(H2,18,22)
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n/an/a 1.40n/an/an/an/an/an/a



IRBM/Merck Research Labs Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by SPA


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50306179
PNG
(5-fluoro-2-(4-((methylamino)methyl)phenyl)-2H-inda...)
Show SMILES CNCc1ccc(cc1)-n1cc2cc(F)cc(C(N)=O)c2n1
Show InChI InChI=1S/C16H15FN4O/c1-19-8-10-2-4-13(5-3-10)21-9-11-6-12(17)7-14(16(18)22)15(11)20-21/h2-7,9,19H,8H2,1H3,(H2,18,22)
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n/an/a 1.40n/an/an/an/an/an/a



IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50316229
PNG
(2-(1,2,3,4-tetrahydroisoquinolin-6-yl)-2H-indazole...)
Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc2CNCCc2c1
Show InChI InChI=1S/C17H16N4O/c18-17(22)15-3-1-2-13-10-21(20-16(13)15)14-5-4-12-9-19-7-6-11(12)8-14/h1-5,8,10,19H,6-7,9H2,(H2,18,22)
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n/an/a 1.40n/an/an/an/an/an/a



Istituto di Ricerche di Biologia Molecolare

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50309394
PNG
(4-(3-(1,4-diazepane-1-carbonyl)-4-fluorobenzyl)-7-...)
Show SMILES Cc1cc2n(c1)c(Cc1ccc(F)c(c1)C(=O)N1CCCNCC1)c[nH]c2=O
Show InChI InChI=1S/C21H23FN4O2/c1-14-9-19-20(27)24-12-16(26(19)13-14)10-15-3-4-18(22)17(11-15)21(28)25-7-2-5-23-6-8-25/h3-4,9,11-13,23H,2,5-8,10H2,1H3,(H,24,27)
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n/an/a 1.60n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by topcount microplate scintillation counter


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50309391
PNG
(4-(3-(1,4-diazepane-1-carbonyl)-4-fluorobenzyl)-7,...)
Show SMILES Fc1ccc(Cc2c[nH]c(=O)c3c(Cl)c(Cl)cn23)cc1C(=O)N1CCCNCC1
Show InChI InChI=1S/C20H19Cl2FN4O2/c21-15-11-27-13(10-25-19(28)18(27)17(15)22)8-12-2-3-16(23)14(9-12)20(29)26-6-1-4-24-5-7-26/h2-3,9-11,24H,1,4-8H2,(H,25,28)
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n/an/a 1.60n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by topcount microplate scintillation counter


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50309358
PNG
(6,7-dichloro-4-(4-fluoro-3-(4-(isoquinolin-3-yl)pi...)
Show SMILES Fc1ccc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)cc1C(=O)N1CCN(CC1)c1cc2ccccc2cn1
Show InChI InChI=1S/C28H22Cl2FN5O2/c29-22-14-24-27(37)33-16-20(36(24)26(22)30)11-17-5-6-23(31)21(12-17)28(38)35-9-7-34(8-10-35)25-13-18-3-1-2-4-19(18)15-32-25/h1-6,12-16H,7-11H2,(H,33,37)
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n/an/a 1.80n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by topcount microplate scintillation counter


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50309395
PNG
(4-(3-(1,4-diazepane-1-carbonyl)-4-fluorobenzyl)pyr...)
Show SMILES Fc1ccc(Cc2c[nH]c(=O)c3cccn23)cc1C(=O)N1CCCNCC1
Show InChI InChI=1S/C20H21FN4O2/c21-17-5-4-14(11-15-13-23-19(26)18-3-1-9-25(15)18)12-16(17)20(27)24-8-2-6-22-7-10-24/h1,3-5,9,12-13,22H,2,6-8,10-11H2,(H,23,26)
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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by topcount microplate scintillation counter


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50309249
PNG
(6-(3-(4-(2-allylpyrrolidine-2-carbonyl)piperazine-...)
Show SMILES Cc1c(C)c(=O)[nH]nc1Cc1ccc(F)c(c1)C(=O)N1CCN(CC1)C(=O)C1(CC=C)CCCN1
Show InChI InChI=1S/C26H32FN5O3/c1-4-8-26(9-5-10-28-26)25(35)32-13-11-31(12-14-32)24(34)20-15-19(6-7-21(20)27)16-22-17(2)18(3)23(33)30-29-22/h4,6-7,15,28H,1,5,8-14,16H2,2-3H3,(H,30,33)
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n/an/a 1.80n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50427933
PNG
(CHEMBL2323218)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3CCCCc23)cc1C(=O)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C27H25FN4O3/c28-21-9-8-15(13-22-17-5-1-2-6-18(17)26(34)31-30-22)12-20(21)27(35)32-11-10-16-4-3-7-19-24(16)23(32)14-29-25(19)33/h3-4,7-9,12,23H,1-2,5-6,10-11,13-14H2,(H,29,33)(H,31,34)
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n/an/a 1.80n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1 after 1 hr by ELISA


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50309229
PNG
(6-(3-(4-(2-(dimethylamino)-2-methylpropanoyl)piper...)
Show SMILES CN(C)C(C)(C)C(=O)N1CCN(CC1)C(=O)c1cc(Cc2n[nH]c(=O)c(C)c2C)ccc1F
Show InChI InChI=1S/C24H32FN5O3/c1-15-16(2)21(31)27-26-20(15)14-17-7-8-19(25)18(13-17)22(32)29-9-11-30(12-10-29)23(33)24(3,4)28(5)6/h7-8,13H,9-12,14H2,1-6H3,(H,27,31)
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n/an/a 1.80n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50427929
PNG
(CHEMBL2323222)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCC(CC1)C(=O)N1CCc2cccc3C(=O)NCC1c23
Show InChI InChI=1S/C33H30FN5O4/c34-26-9-8-19(17-27-22-5-1-2-6-23(22)31(41)37-36-27)16-25(26)33(43)38-13-10-21(11-14-38)32(42)39-15-12-20-4-3-7-24-29(20)28(39)18-35-30(24)40/h1-9,16,21,28H,10-15,17-18H2,(H,35,40)(H,37,41)
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n/an/a 1.90n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1 after 1 hr by ELISA


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50316242
PNG
(2-(4-(piperidin-1-ylmethyl)phenyl)-2H-indazole-7-c...)
Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(CN2CCCCC2)cc1
Show InChI InChI=1S/C20H22N4O/c21-20(25)18-6-4-5-16-14-24(22-19(16)18)17-9-7-15(8-10-17)13-23-11-2-1-3-12-23/h4-10,14H,1-3,11-13H2,(H2,21,25)
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n/an/a 1.90n/an/an/an/an/an/a



IRBM/Merck Research Labs Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by SPA


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27545
PNG
(4-[(4-fluoro-3-{[4-(pyridin-2-yl)piperazin-1-yl]ca...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)c1ccccn1
Show InChI InChI=1S/C25H22FN5O2/c26-21-9-8-17(16-22-18-5-1-2-6-19(18)24(32)29-28-22)15-20(21)25(33)31-13-11-30(12-14-31)23-7-3-4-10-27-23/h1-10,15H,11-14,16H2,(H,29,32)
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n/an/a 2n/an/an/an/a7.422



KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50309222
PNG
(6,7-dichloro-4-(4-fluoro-3-(4-(2-methyl-2-(methyla...)
Show SMILES CNC(C)(C)C(=O)N1CCN(CC1)C(=O)c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F
Show InChI InChI=1S/C24H26Cl2FN5O3/c1-24(2,28-3)23(35)31-8-6-30(7-9-31)22(34)16-11-14(4-5-18(16)27)10-15-13-29-21(33)19-12-17(25)20(26)32(15)19/h4-5,11-13,28H,6-10H2,1-3H3,(H,29,33)
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Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of PARP1


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50309368
PNG
(2-(4-(5-((6,7-dichloro-1-oxo-1,2-dihydropyrrolo[1,...)
Show SMILES CN(C)C(=O)C(=O)N1CCN(CC1)C(=O)c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F
Show InChI InChI=1S/C23H22Cl2FN5O4/c1-28(2)22(34)23(35)30-7-5-29(6-8-30)21(33)15-10-13(3-4-17(15)26)9-14-12-27-20(32)18-11-16(24)19(25)31(14)18/h3-4,10-12H,5-9H2,1-2H3,(H,27,32)
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IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by topcount microplate scintillation counter


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50306173
PNG
(5-fluoro-2-(3-fluoro-4-((methylamino)methyl)phenyl...)
Show SMILES CNCc1ccc(cc1F)-n1cc2cc(F)cc(C(N)=O)c2n1
Show InChI InChI=1S/C16H14F2N4O/c1-20-7-9-2-3-12(6-14(9)18)22-8-10-4-11(17)5-13(16(19)23)15(10)21-22/h2-6,8,20H,7H2,1H3,(H2,19,23)
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IRBM-Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 after 3 hrs using [3H]NAD+ by scintillation proximity assay


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27567
PNG
(4-({3-[(4-cyclopentanecarbonylpiperazin-1-yl)carbo...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CCCC1
Show InChI InChI=1S/C26H27FN4O3/c27-22-10-9-17(16-23-19-7-3-4-8-20(19)24(32)29-28-23)15-21(22)26(34)31-13-11-30(12-14-31)25(33)18-5-1-2-6-18/h3-4,7-10,15,18H,1-2,5-6,11-14,16H2,(H,29,32)
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n/an/a 2n/an/an/an/a7.422



KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27546
PNG
(4-[(3-{[4-(pyrimidin-2-yl)piperazin-1-yl]carbonyl}...)
Show SMILES O=C(N1CCN(CC1)c1ncccn1)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
Show InChI InChI=1S/C24H22N6O2/c31-22-20-8-2-1-7-19(20)21(27-28-22)16-17-5-3-6-18(15-17)23(32)29-11-13-30(14-12-29)24-25-9-4-10-26-24/h1-10,15H,11-14,16H2,(H,28,31)
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n/an/a 2n/an/an/an/a7.422



KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(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
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 2n/an/an/an/an/an/a



Istituto di Ricerche di Biologia Molecolare

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27542
PNG
(4-(3-(piperazine-1-carbonyl)benzyl)phthalazin-1(2H...)
Show SMILES O=C(N1CCNCC1)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
Show InChI InChI=1S/C20H20N4O2/c25-19-17-7-2-1-6-16(17)18(22-23-19)13-14-4-3-5-15(12-14)20(26)24-10-8-21-9-11-24/h1-7,12,21H,8-11,13H2,(H,23,25)
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n/an/a 2n/an/an/an/a7.422



KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50094928
PNG
(CHEMBL3589284)
Show SMILES CN1CCCc2c1cc([nH]c2=O)-c1ccc(Cl)cc1
Show InChI InChI=1S/C15H15ClN2O/c1-18-8-2-3-12-14(18)9-13(17-15(12)19)10-4-6-11(16)7-5-10/h4-7,9H,2-3,8H2,1H3,(H,17,19)
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University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human PARP1


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50094941
PNG
(CHEMBL3589285)
Show SMILES CN1CCCc2c1cc([nH]c2=O)-c1ccc(Br)cc1
Show InChI InChI=1S/C18H15N3O/c1-20-18(22)15-12-21(11-13-7-3-2-4-8-13)16-10-6-5-9-14(16)17(15)19-20/h2-10,12H,11H2,1H3
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n/an/a 2n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human PARP1


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50360943
PNG
(CHEMBL1935274)
Show SMILES OC(=O)[C@@H]1CCCN1C(=O)CCC(=O)c1ccc2[nH]c3c4CCCc4c4C(=O)NC(=O)c4c3c2c1
Show InChI InChI=1S/C26H23N3O6/c30-18(8-9-19(31)29-10-2-5-17(29)26(34)35)12-6-7-16-15(11-12)20-22-21(24(32)28-25(22)33)13-3-1-4-14(13)23(20)27-16/h6-7,11,17,27H,1-5,8-10H2,(H,34,35)(H,28,32,33)/t17-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PARP1 by in vitro assay


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27542
PNG
(4-(3-(piperazine-1-carbonyl)benzyl)phthalazin-1(2H...)
Show SMILES O=C(N1CCNCC1)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
Show InChI InChI=1S/C20H20N4O2/c25-19-17-7-2-1-6-16(17)18(22-23-19)13-14-4-3-5-15(12-14)20(26)24-10-8-21-9-11-24/h1-7,12,21H,8-11,13H2,(H,23,25)
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n/an/a 2n/an/an/an/a7.422



KuDOS Pharmaceuticals Ltd



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27570
PNG
(4-[(4-fluoro-3-{[4-(oxolan-3-ylcarbonyl)piperazin-...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CCOC1
Show InChI InChI=1S/C25H25FN4O4/c26-21-6-5-16(14-22-18-3-1-2-4-19(18)23(31)28-27-22)13-20(21)25(33)30-10-8-29(9-11-30)24(32)17-7-12-34-15-17/h1-6,13,17H,7-12,14-15H2,(H,28,31)
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n/an/a 2n/an/an/an/a7.422



KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50309222
PNG
(6,7-dichloro-4-(4-fluoro-3-(4-(2-methyl-2-(methyla...)
Show SMILES CNC(C)(C)C(=O)N1CCN(CC1)C(=O)c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F
Show InChI InChI=1S/C24H26Cl2FN5O3/c1-24(2,28-3)23(35)31-8-6-30(7-9-31)22(34)16-11-14(4-5-18(16)27)10-15-13-29-21(33)19-12-17(25)20(26)32(15)19/h4-5,11-13,28H,6-10H2,1-3H3,(H,29,33)
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n/an/a 2.10n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by topcount microplate scintillation counter


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50316237
PNG
(2-(4-{[(2-Fluoroethyl)amino]methyl}phenyl)-2H-inda...)
Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc(CNCCF)cc1
Show InChI InChI=1S/C17H17FN4O/c18-8-9-20-10-12-4-6-14(7-5-12)22-11-13-2-1-3-15(17(19)23)16(13)21-22/h1-7,11,20H,8-10H2,(H2,19,23)
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n/an/a 2.10n/an/an/an/an/an/a



IRBM/Merck Research Labs Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by SPA


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50309376
PNG
(6,7-dichloro-4-(4-fluoro-3-(4-isobutyrylpiperazine...)
Show SMILES CC(C)C(=O)N1CCN(CC1)C(=O)c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F
Show InChI InChI=1S/C23H23Cl2FN4O3/c1-13(2)22(32)28-5-7-29(8-6-28)23(33)16-10-14(3-4-18(16)26)9-15-12-27-21(31)19-11-17(24)20(25)30(15)19/h3-4,10-13H,5-9H2,1-2H3,(H,27,31)
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n/an/a 2.10n/an/an/an/an/an/a



IRBM/Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PARP1 by topcount microplate scintillation counter


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50316230
PNG
(2-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2H-indazole...)
Show SMILES NC(=O)c1cccc2cn(nc12)-c1ccc2CCNCc2c1
Show InChI InChI=1S/C17H16N4O/c18-17(22)15-3-1-2-12-10-21(20-16(12)15)14-5-4-11-6-7-19-9-13(11)8-14/h1-5,8,10,19H,6-7,9H2,(H2,18,22)
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n/an/a 2.20n/an/an/an/an/an/a



IRBM/Merck Research Labs Rome

Curated by ChEMBL


Assay Description
Inhibition of human PARP1 by SPA


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27700
PNG
(3,5-dimethyl-4,5,7-triazatricyclo[7.4.0.0^{2,6}]tr...)
Show SMILES Cc1nn(C)c2[nH]c(=O)c3CCCCc3c12
Show InChI InChI=1S/C12H15N3O/c1-7-10-8-5-3-4-6-9(8)12(16)13-11(10)15(2)14-7/h3-6H2,1-2H3,(H,13,16)
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n/an/a 2.20n/an/an/an/a8.023



Deltagen Research Laboratories



Assay Description
To assess the inhibitory activity of novel inhibitors, the PARP-1 enzyme assay was carried out in reaction mixture consisting of Escherichia coli str...


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM209856
PNG
(US9273052, 15)
Show SMILES FC(F)(F)c1nnc2CN(CCn12)C(=O)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
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n/an/a 2.30n/an/an/an/an/an/a



Jiangsu Hansoh Pharmaceutical Co., Ltd.

US Patent


Assay Description
The tested compounds were dissolved in dimethylsulfoxide and then diluted with 1x buffer to the concentration desired in the experiment. 25 uL of a 2...


US Patent US9273052 (2016)

More data for this
Ligand-Target Pair
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