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Compile Data Set for Download or QSAR

Found 539 hits with Last Name = 'qiu' and Initial = 'm'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)		BDBM50304324
PNG
((1R,9R)-1-{[1-(3,5-Dimethoxy-phenyl)-methylidene]-...)
Show SMILES COc1cc(OC)cc(\C=N\[C@@]23CC(C)=C[C@@H](Cc4[nH]c(=O)ccc24)\C3=C/C)c1 |r,c:14,TLB:19:18:25:13.12.15,14:13:25:18.24.17,THB:23:24:25:13.12.15|
Show InChI InChI=1S/C24H26N2O3/c1-5-20-17-8-15(2)13-24(20,21-6-7-23(27)26-22(21)11-17)25-14-16-9-18(28-3)12-19(10-16)29-4/h5-10,12,14,17H,11,13H2,1-4H3,(H,26,27)/b20-5+,25-14+/t17-,24+/m0/s1
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n/an/a 0.0200n/an/an/an/an/an/a



The Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Torpedo california AChE by Ellman's method

Bioorg Med Chem 17: 6937-41 (2009)


Article DOI: 10.1016/j.bmc.2009.08.017
BindingDB Entry DOI: 10.7270/Q2J966GQ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)		BDBM50304322
PNG
((1R,9R)-13-Eth-(E)-ylidene-1-{[1-(4-methoxy-phenyl...)
Show SMILES COc1ccc(\C=N\[C@@]23CC(C)=C[C@@H](Cc4[nH]c(=O)ccc24)\C3=C/C)cc1 |r,c:11,TLB:16:15:22:10.9.12,11:10:22:15.21.14,THB:20:21:22:10.9.12|
Show InChI InChI=1S/C23H24N2O2/c1-4-19-17-11-15(2)13-23(19,20-9-10-22(26)25-21(20)12-17)24-14-16-5-7-18(27-3)8-6-16/h4-11,14,17H,12-13H2,1-3H3,(H,25,26)/b19-4+,24-14+/t17-,23+/m0/s1
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n/an/a 0.0246n/an/an/an/an/an/a



The Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Torpedo california AChE by Ellman's method

Bioorg Med Chem 17: 6937-41 (2009)


Article DOI: 10.1016/j.bmc.2009.08.017
BindingDB Entry DOI: 10.7270/Q2J966GQ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)		BDBM50304326
PNG
(4-{[13-Ethylidene-11-methyl-5-oxo-6-aza-tricyclo[7...)
Show SMILES C\C=C1/[C@@H]2Cc3[nH]c(=O)ccc3[C@]1(CC(C)=C2)\N=C\c1ccc(cc1)C#N |r,c:17,TLB:10:11:2:14.13.16,THB:6:5:2:14.13.16,15:14:2:5.11.4|
Show InChI InChI=1S/C23H21N3O/c1-3-19-18-10-15(2)12-23(19,20-8-9-22(27)26-21(20)11-18)25-14-17-6-4-16(13-24)5-7-17/h3-10,14,18H,11-12H2,1-2H3,(H,26,27)/b19-3+,25-14+/t18-,23+/m0/s1
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n/an/a 0.0412n/an/an/an/an/an/a



The Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Torpedo california AChE by Ellman's method

Bioorg Med Chem 17: 6937-41 (2009)


Article DOI: 10.1016/j.bmc.2009.08.017
BindingDB Entry DOI: 10.7270/Q2J966GQ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)		BDBM50304325
PNG
(1-{[1-(2,4-Dimethoxy-phenyl)-methylidene]-amino}-1...)
Show SMILES COc1ccc(\C=N\[C@@]23CC(C)=C[C@@H](Cc4[nH]c(=O)ccc24)\C3=C/C)c(OC)c1 |r,c:11,TLB:16:15:22:10.9.12,11:10:22:15.21.14,THB:20:21:22:10.9.12|
Show InChI InChI=1S/C24H26N2O3/c1-5-19-17-10-15(2)13-24(19,20-8-9-23(27)26-21(20)11-17)25-14-16-6-7-18(28-3)12-22(16)29-4/h5-10,12,14,17H,11,13H2,1-4H3,(H,26,27)/b19-5+,25-14+/t17-,24+/m0/s1
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n/an/a 0.0446n/an/an/an/an/an/a



The Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Torpedo california AChE by Ellman's method

Bioorg Med Chem 17: 6937-41 (2009)


Article DOI: 10.1016/j.bmc.2009.08.017
BindingDB Entry DOI: 10.7270/Q2J966GQ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)		BDBM50304330
PNG
((1R,9R)-1-[3-(4-Dimethylamino-phenyl)-prop-2-enyli...)
Show SMILES C\C=C1/[C@@H]2Cc3[nH]c(=O)ccc3[C@]1(CC(C)=C2)\N=C\C=C\c1ccc(cc1)N(C)C |r,c:17,TLB:10:11:2:14.13.16,THB:6:5:2:14.13.16,15:14:2:5.11.4|
Show InChI InChI=1S/C26H29N3O/c1-5-22-20-15-18(2)17-26(22,23-12-13-25(30)28-24(23)16-20)27-14-6-7-19-8-10-21(11-9-19)29(3)4/h5-15,20H,16-17H2,1-4H3,(H,28,30)/b7-6+,22-5+,27-14+/t20-,26+/m0/s1
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n/an/a 0.121n/an/an/an/an/an/a



The Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Torpedo california AChE by Ellman's method

Bioorg Med Chem 17: 6937-41 (2009)


Article DOI: 10.1016/j.bmc.2009.08.017
BindingDB Entry DOI: 10.7270/Q2J966GQ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))		BDBM207586
PNG
(US10501467, Example 31 | US9260440, 31 | US9617273...)
Show SMILES CC1(C)Cc2n(CCN3CCCCC3)c3cccc4c3c2c(C1)n[nH]c4=O
Show InChI InChI=1S/C22H28N4O/c1-22(2)13-16-20-18(14-22)26(12-11-25-9-4-3-5-10-25)17-8-6-7-15(19(17)20)21(27)24-23-16/h6-8H,3-5,9-14H2,1-2H3,(H,24,27)
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TBA

Assay Description
Inhibition of PARP-2 (unknown origin) pre-incubated for 30 mins before addition of activated DNA and NAD by chemiluminescent assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01346
BindingDB Entry DOI: 10.7270/Q2474FGF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))		BDBM207588
PNG
(US10501467, Example 33 | US9260440, 33 | US9617273...)
Show SMILES CCN(CC)CCn1c2CC(C)(C)Cc3n[nH]c(=O)c4cccc1c4c23
Show InChI InChI=1S/C21H28N4O/c1-5-24(6-2)10-11-25-16-9-7-8-14-18(16)19-15(22-23-20(14)26)12-21(3,4)13-17(19)25/h7-9H,5-6,10-13H2,1-4H3,(H,23,26)
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n/an/a 0.300n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PARP-2 (unknown origin) pre-incubated for 30 mins before addition of activated DNA and NAD by chemiluminescent assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01346
BindingDB Entry DOI: 10.7270/Q2474FGF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))		BDBM207595
PNG
(US10501467, Example 40 | US9260440, 40 | US9617273...)
Show SMILES CN(C)CCn1c2CC(C)(C)Cc3n[nH]c(=O)c4cc(F)cc1c4c23
Show InChI InChI=1S/C19H23FN4O/c1-19(2)9-13-17-15(10-19)24(6-5-23(3)4)14-8-11(20)7-12(16(14)17)18(25)22-21-13/h7-8H,5-6,9-10H2,1-4H3,(H,22,25)
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n/an/a 0.300n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PARP-2 (unknown origin) pre-incubated for 30 mins before addition of activated DNA and NAD by chemiluminescent assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01346
BindingDB Entry DOI: 10.7270/Q2474FGF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))		BDBM207583
PNG
(US10501467, Example 28 | US9260440, 28 | US9617273...)
Show SMILES CN(C)CCn1c2CC(C)(C)Cc3n[nH]c(=O)c4cccc1c4c23
Show InChI InChI=1S/C19H24N4O/c1-19(2)10-13-17-15(11-19)23(9-8-22(3)4)14-7-5-6-12(16(14)17)18(24)21-20-13/h5-7H,8-11H2,1-4H3,(H,21,24)
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n/an/a 0.300n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PARP-2 (unknown origin) pre-incubated for 30 mins before addition of activated DNA and NAD by chemiluminescent assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01346
BindingDB Entry DOI: 10.7270/Q2474FGF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(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 0.400n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PARP-2 (unknown origin) pre-incubated for 30 mins before addition of activated DNA and NAD by chemiluminescent assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01346
BindingDB Entry DOI: 10.7270/Q2474FGF
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))		BDBM207570
PNG
(US10501467, Example 15 | US9260440, 15 | US9617273...)
Show SMILES CC1(C)Cc2[nH]c3cccc4c3c2c(C1)n[nH]c4=O
Show InChI InChI=1S/C15H15N3O/c1-15(2)6-10-13-11(7-15)17-18-14(19)8-4-3-5-9(16-10)12(8)13/h3-5,16H,6-7H2,1-2H3,(H,18,19)
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n/an/a 0.600n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PARP-2 (unknown origin) pre-incubated for 30 mins before addition of activated DNA and NAD by chemiluminescent assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01346
BindingDB Entry DOI: 10.7270/Q2474FGF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))		BDBM207563
PNG
(US10501467, Example 8 | US9260440, 8 | US9617273, ...)
Show SMILES Fc1cc2[nH]c3CCCCc4n[nH]c(=O)c(c1)c2c34
Show InChI InChI=1S/C14H12FN3O/c15-7-5-8-12-11(6-7)16-9-3-1-2-4-10(13(9)12)17-18-14(8)19/h5-6,16H,1-4H2,(H,18,19)
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n/an/a 0.700n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PARP-2 (unknown origin) pre-incubated for 30 mins before addition of activated DNA and NAD by chemiluminescent assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01346
BindingDB Entry DOI: 10.7270/Q2474FGF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))		BDBM207566
PNG
(US10501467, Example 11 | US9260440, 11 | US9617273...)
Show SMILES CC(C)C1Cc2[nH]c3cc(F)cc4c3c2c(C1)n[nH]c4=O
Show InChI InChI=1S/C16H14FN3O/c1-7(2)8-3-11-15-13(4-8)19-20-16(21)10-5-9(17)6-12(18-11)14(10)15/h5-8H,3-4H2,1-2H3
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n/an/a 0.700n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PARP-2 (unknown origin) pre-incubated for 30 mins before addition of activated DNA and NAD by chemiluminescent assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01346
BindingDB Entry DOI: 10.7270/Q2474FGF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))		BDBM207562
PNG
(US10501467, Example 7 | US9260440, 7 | US9617273, ...)
Show SMILES Fc1cc2[nH]c3CCCc4n[nH]c(=O)c(c1)c2c34
Show InChI InChI=1S/C13H10FN3O/c14-6-4-7-11-10(5-6)15-8-2-1-3-9(12(8)11)16-17-13(7)18/h4-5,15H,1-3H2,(H,17,18)
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TBA

Assay Description
Inhibition of PARP-2 (unknown origin) pre-incubated for 30 mins before addition of activated DNA and NAD by chemiluminescent assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01346
BindingDB Entry DOI: 10.7270/Q2474FGF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))		BDBM207600
PNG
(US10501467, Example 45 | US9260440, 45 | US9617273...)
Show SMILES CC(C)N1Cc2[nH]c3cccc4c3c2c(C1)n[nH]c4=O
Show InChI InChI=1S/C15H16N4O/c1-8(2)19-6-11-14-12(7-19)17-18-15(20)9-4-3-5-10(16-11)13(9)14/h3-5,8,16H,6-7H2,1-2H3,(H,18,20)
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TBA

Assay Description
Inhibition of PARP-2 (unknown origin) pre-incubated for 30 mins before addition of activated DNA and NAD by chemiluminescent assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01346
BindingDB Entry DOI: 10.7270/Q2474FGF
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)		BDBM50304323
PNG
((1R,9R)-1-{[1-(3-Ethoxy-4-hydroxy-phenyl)-methylid...)
Show SMILES CCOc1cc(\C=N\[C@@]23CC(C)=C[C@@H](Cc4[nH]c(=O)ccc24)\C3=C/C)ccc1O |r,c:11,TLB:16:15:22:10.9.12,11:10:22:15.21.14,THB:20:21:22:10.9.12|
Show InChI InChI=1S/C24H26N2O3/c1-4-18-17-10-15(3)13-24(18,19-7-9-23(28)26-20(19)12-17)25-14-16-6-8-21(27)22(11-16)29-5-2/h4,6-11,14,17,27H,5,12-13H2,1-3H3,(H,26,28)/b18-4+,25-14+/t17-,24+/m0/s1
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n/an/a 0.842n/an/an/an/an/an/a



The Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Torpedo california AChE by Ellman's method

Bioorg Med Chem 17: 6937-41 (2009)


Article DOI: 10.1016/j.bmc.2009.08.017
BindingDB Entry DOI: 10.7270/Q2J966GQ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))		BDBM207624
PNG
(US10501467, Example 69 | US9260440, 69 | US9617273...)
Show SMILES C[C@]12CCCN1Cc1n[nH]c(=O)c3cc(F)cc4[nH]c2c1c34 |r|
Show InChI InChI=1S/C16H13FN4O/c1-16-3-2-4-21(16)7-11-13-12-9(15(22)20-19-11)5-8(17)6-10(12)18-14(13)16/h5-6H,2-4,7H2,1H3/t16-/m1/s1
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n/an/a 0.900n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PARP-2 (unknown origin) pre-incubated for 30 mins before addition of activated DNA and NAD by chemiluminescent assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01346
BindingDB Entry DOI: 10.7270/Q2474FGF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))		BDBM207617
PNG
(US9260440, 62 | US9617273, Example 62)
Show SMILES CC(C)(N)C(=O)N1Cc2[nH]c3cccc4c3c2c(C1)n[nH]c4=O
Show InChI InChI=1S/C16H17N5O2/c1-16(2,17)15(23)21-6-10-13-11(7-21)19-20-14(22)8-4-3-5-9(18-10)12(8)13/h3-5,18H,6-7,17H2,1-2H3,(H,20,22)
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TBA

Assay Description
Inhibition of PARP-2 (unknown origin) pre-incubated for 30 mins before addition of activated DNA and NAD by chemiluminescent assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01346
BindingDB Entry DOI: 10.7270/Q2474FGF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))		BDBM207557
PNG
(US9260440, 2 | US9617273, Example 2)
Show SMILES O=c1[nH]nc2CCCCc3[nH]c4cccc1c4c23
Show InChI InChI=1S/C14H13N3O/c18-14-8-4-3-7-9-12(8)13-10(15-9)5-1-2-6-11(13)16-17-14/h3-4,7,15H,1-2,5-6H2,(H,17,18)
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n/an/a 1.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PARP-2 (unknown origin) pre-incubated for 30 mins before addition of activated DNA and NAD by chemiluminescent assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01346
BindingDB Entry DOI: 10.7270/Q2474FGF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM207624
PNG
(US10501467, Example 69 | US9260440, 69 | US9617273...)
Show SMILES C[C@]12CCCN1Cc1n[nH]c(=O)c3cc(F)cc4[nH]c2c1c34 |r|
Show InChI InChI=1S/C16H13FN4O/c1-16-3-2-4-21(16)7-11-13-12-9(15(22)20-19-11)5-8(17)6-10(12)18-14(13)16/h5-6H,2-4,7H2,1H3/t16-/m1/s1
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n/an/a 1.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human PARP-1 catalytic domain (662 to 1011 residues) expressed in Escherichia coli BL21(DE3) cells pre-incubated for 30 mins before add...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01346
BindingDB Entry DOI: 10.7270/Q2474FGF
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))		BDBM207573
PNG
(US10501467, Example 18 | US9260440, 18 | US9617273...)
Show SMILES CC1Cc2[nH]c3cc(F)cc4c3c2c(C1)n[nH]c4=O
Show InChI InChI=1S/C14H10FN3O/c1-6-2-9-13-11(3-6)17-18-14(19)8-4-7(15)5-10(16-9)12(8)13/h4-6H,2-3H2,1H3
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n/an/a 1.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PARP-2 (unknown origin) pre-incubated for 30 mins before addition of activated DNA and NAD by chemiluminescent assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01346
BindingDB Entry DOI: 10.7270/Q2474FGF
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)		BDBM50304329
PNG
(13-Ethylidene-11-methyl-1-[2-methyl-3-phenyl-prop-...)
Show SMILES C\C=C1/[C@@H]2Cc3[nH]c(=O)ccc3[C@]1(CC(C)=C2)\N=C\C(\C)=C\c1ccccc1 |r,c:17,TLB:10:11:2:14.13.16,THB:6:5:2:14.13.16,15:14:2:5.11.4|
Show InChI InChI=1S/C25H26N2O/c1-4-21-20-13-17(2)15-25(21,22-10-11-24(28)27-23(22)14-20)26-16-18(3)12-19-8-6-5-7-9-19/h4-13,16,20H,14-15H2,1-3H3,(H,27,28)/b18-12+,21-4+,26-16+/t20-,25+/m0/s1
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n/an/a 1.63n/an/an/an/an/an/a



The Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Torpedo california AChE by Ellman's method

Bioorg Med Chem 17: 6937-41 (2009)


Article DOI: 10.1016/j.bmc.2009.08.017
BindingDB Entry DOI: 10.7270/Q2J966GQ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))		BDBM207565
PNG
(US10501467, Example 10 | US9260440, 10 | US9617273...)
Show SMILES Fc1cc2[nH]c3CC(Cc4n[nH]c(=O)c(c1)c2c34)c1ccccc1
Show InChI InChI=1S/C19H12FN3O/c20-12-8-13-17-15(9-12)21-14-6-11(10-4-2-1-3-5-10)7-16(18(14)17)22-23-19(13)24/h1-5,8-9,11H,6-7H2
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n/an/a 1.80n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PARP-2 (unknown origin) pre-incubated for 30 mins before addition of activated DNA and NAD by chemiluminescent assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01346
BindingDB Entry DOI: 10.7270/Q2474FGF
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)		BDBM50304327
PNG
(13-Ethylidene-11-methyl-1-[3-phenyl-prop-2-enylide...)
Show SMILES C\C=C1/[C@@H]2Cc3[nH]c(=O)ccc3[C@]1(CC(C)=C2)\N=C\C=C\c1ccccc1 |r,c:17,TLB:10:11:2:14.13.16,THB:6:5:2:14.13.16,15:14:2:5.11.4|
Show InChI InChI=1S/C24H24N2O/c1-3-20-19-14-17(2)16-24(20,21-11-12-23(27)26-22(21)15-19)25-13-7-10-18-8-5-4-6-9-18/h3-14,19H,15-16H2,1-2H3,(H,26,27)/b10-7+,20-3+,25-13+/t19-,24+/m0/s1
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n/an/a 1.81n/an/an/an/an/an/a



The Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Torpedo california AChE by Ellman's method

Bioorg Med Chem 17: 6937-41 (2009)


Article DOI: 10.1016/j.bmc.2009.08.017
BindingDB Entry DOI: 10.7270/Q2J966GQ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))		BDBM207556
PNG
(US10501467, Example 2 | US9260440, 1 | US9617273, ...)
Show SMILES O=c1[nH]nc2CCCc3[nH]c4cccc1c4c23
Show InChI InChI=1S/C13H11N3O/c17-13-7-3-1-4-8-11(7)12-9(14-8)5-2-6-10(12)15-16-13/h1,3-4,14H,2,5-6H2,(H,16,17)
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n/an/a 1.90n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PARP-2 (unknown origin) pre-incubated for 30 mins before addition of activated DNA and NAD by chemiluminescent assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01346
BindingDB Entry DOI: 10.7270/Q2474FGF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM207604
PNG
(US10501467, Example 49 | US9260440, 49 | US9617273...)
Show SMILES Fc1cc2[nH]c3CN(Cc4n[nH]c(=O)c(c1)c2c34)C(=O)C1CC1
Show InChI InChI=1S/C16H13FN4O2/c17-8-3-9-13-10(4-8)18-11-5-21(16(23)7-1-2-7)6-12(14(11)13)19-20-15(9)22/h3-4,7,18H,1-2,5-6H2,(H,20,22)
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n/an/a 2.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human PARP-1 catalytic domain (662 to 1011 residues) expressed in Escherichia coli BL21(DE3) cells pre-incubated for 30 mins before add...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01346
BindingDB Entry DOI: 10.7270/Q2474FGF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM207586
PNG
(US10501467, Example 31 | US9260440, 31 | US9617273...)
Show SMILES CC1(C)Cc2n(CCN3CCCCC3)c3cccc4c3c2c(C1)n[nH]c4=O
Show InChI InChI=1S/C22H28N4O/c1-22(2)13-16-20-18(14-22)26(12-11-25-9-4-3-5-10-25)17-8-6-7-15(19(17)20)21(27)24-23-16/h6-8H,3-5,9-14H2,1-2H3,(H,24,27)
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n/an/a 2.90n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human PARP-1 catalytic domain (662 to 1011 residues) expressed in Escherichia coli BL21(DE3) cells pre-incubated for 30 mins before add...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01346
BindingDB Entry DOI: 10.7270/Q2474FGF
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))		BDBM50538098
PNG
(CHEMBL4640031)
Show SMILES C[C@H]1CN(C[C@@H](C)O1)C(=O)Nc1cc(ccn1)-c1cn([C@H]2CC[C@@](C)(O)CC2)c2cnccc12 |r,wU:23.25,5.5,1.0,wD:20.21,(67.8,-7.39,;66.77,-6.25,;65.27,-6.57,;64.23,-5.42,;64.7,-3.97,;66.21,-3.64,;66.68,-2.18,;67.24,-4.79,;62.73,-5.75,;62.26,-7.22,;61.69,-4.61,;60.19,-4.94,;59.72,-6.41,;58.21,-6.74,;57.18,-5.6,;57.64,-4.14,;59.15,-3.8,;57.75,-8.2,;58.66,-9.44,;57.76,-10.69,;58.24,-12.15,;57.22,-13.3,;57.69,-14.75,;59.2,-15.07,;58.8,-16.55,;60.28,-16.15,;60.23,-13.92,;59.75,-12.45,;56.29,-10.22,;54.95,-11,;53.61,-10.23,;53.62,-8.69,;54.95,-7.92,;56.28,-8.68,)|
Show InChI InChI=1S/C26H33N5O3/c1-17-14-30(15-18(2)34-17)25(32)29-24-12-19(6-11-28-24)22-16-31(23-13-27-10-7-21(22)23)20-4-8-26(3,33)9-5-20/h6-7,10-13,16-18,20,33H,4-5,8-9,14-15H2,1-3H3,(H,28,29,32)/t17-,18+,20-,26+
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n/an/a 3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation (GNF)

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged DYRK1A (1 to 763 residues) expressed in Sf21 cells using Ulight-glycogen synthase as substrate ...

J Med Chem 63: 2958-2973 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01624
BindingDB Entry DOI: 10.7270/Q2WQ079V
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM207566
PNG
(US10501467, Example 11 | US9260440, 11 | US9617273...)
Show SMILES CC(C)C1Cc2[nH]c3cc(F)cc4c3c2c(C1)n[nH]c4=O
Show InChI InChI=1S/C16H14FN3O/c1-7(2)8-3-11-15-13(4-8)19-20-16(21)10-5-9(17)6-12(18-11)14(10)15/h5-8H,3-4H2,1-2H3
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n/an/a 3.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human PARP-1 catalytic domain (662 to 1011 residues) expressed in Escherichia coli BL21(DE3) cells pre-incubated for 30 mins before add...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01346
BindingDB Entry DOI: 10.7270/Q2474FGF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM207602
PNG
(US10501467, Example 47 | US9260440, 47 | US9617273...)
Show SMILES O=C(C1CC1)N1Cc2[nH]c3cccc4c3c2c(C1)n[nH]c4=O
Show InChI InChI=1S/C16H14N4O2/c21-15-9-2-1-3-10-13(9)14-11(17-10)6-20(7-12(14)18-19-15)16(22)8-4-5-8/h1-3,8,17H,4-7H2,(H,19,21)
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n/an/a 3.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human PARP-1 catalytic domain (662 to 1011 residues) expressed in Escherichia coli BL21(DE3) cells pre-incubated for 30 mins before add...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01346
BindingDB Entry DOI: 10.7270/Q2474FGF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM207588
PNG
(US10501467, Example 33 | US9260440, 33 | US9617273...)
Show SMILES CCN(CC)CCn1c2CC(C)(C)Cc3n[nH]c(=O)c4cccc1c4c23
Show InChI InChI=1S/C21H28N4O/c1-5-24(6-2)10-11-25-16-9-7-8-14-18(16)19-15(22-23-20(14)26)12-21(3,4)13-17(19)25/h7-9H,5-6,10-13H2,1-4H3,(H,23,26)
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n/an/a 3.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human PARP-1 catalytic domain (662 to 1011 residues) expressed in Escherichia coli BL21(DE3) cells pre-incubated for 30 mins before add...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01346
BindingDB Entry DOI: 10.7270/Q2474FGF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM207614
PNG
(US10501467, Example 59 | US9260440, 59 | US9617273...)
Show SMILES CCCCN1Cc2[nH]c3cc(F)cc4c3c2c(C1)n[nH]c4=O
Show InChI InChI=1S/C16H17FN4O/c1-2-3-4-21-7-12-15-13(8-21)19-20-16(22)10-5-9(17)6-11(18-12)14(10)15/h5-6,18H,2-4,7-8H2,1H3,(H,20,22)
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n/an/a 3.80n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human PARP-1 catalytic domain (662 to 1011 residues) expressed in Escherichia coli BL21(DE3) cells pre-incubated for 30 mins before add...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01346
BindingDB Entry DOI: 10.7270/Q2474FGF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM207612
PNG
(US10501467, Example 57 | US9260440, 57 | US9617273...)
Show SMILES CCCN1Cc2[nH]c3cc(F)cc4c3c2c(C1)n[nH]c4=O
Show InChI InChI=1S/C15H15FN4O/c1-2-3-20-6-11-14-12(7-20)18-19-15(21)9-4-8(16)5-10(17-11)13(9)14/h4-5,17H,2-3,6-7H2,1H3,(H,19,21)
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n/an/a 4.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human PARP-1 catalytic domain (662 to 1011 residues) expressed in Escherichia coli BL21(DE3) cells pre-incubated for 30 mins before add...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01346
BindingDB Entry DOI: 10.7270/Q2474FGF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM207613
PNG
(US10501467, Example 58 | US9260440, 58 | US9617273...)
Show SMILES CCN1Cc2[nH]c3cc(F)cc4c3c2c(C1)n[nH]c4=O
Show InChI InChI=1S/C14H13FN4O/c1-2-19-5-10-13-11(6-19)17-18-14(20)8-3-7(15)4-9(16-10)12(8)13/h3-4,16H,2,5-6H2,1H3,(H,18,20)
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n/an/a 4.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human PARP-1 catalytic domain (662 to 1011 residues) expressed in Escherichia coli BL21(DE3) cells pre-incubated for 30 mins before add...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01346
BindingDB Entry DOI: 10.7270/Q2474FGF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50549408
PNG
(CHEMBL4784831)
Show SMILES OC1(CC1)C(=O)N1Cc2[nH]c3cc(F)cc4c3c2c(C1)n[nH]c4=O
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n/an/a 4.70n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human PARP-1 catalytic domain (662 to 1011 residues) expressed in Escherichia coli BL21(DE3) cells pre-incubated for 30 mins before add...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01346
BindingDB Entry DOI: 10.7270/Q2474FGF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM27566
PNG
(4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1
Show InChI InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)
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n/an/a 4.80n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human PARP-1 catalytic domain (662 to 1011 residues) expressed in Escherichia coli BL21(DE3) cells pre-incubated for 30 mins before add...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01346
BindingDB Entry DOI: 10.7270/Q2474FGF
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM207573
PNG
(US10501467, Example 18 | US9260440, 18 | US9617273...)
Show SMILES CC1Cc2[nH]c3cc(F)cc4c3c2c(C1)n[nH]c4=O
Show InChI InChI=1S/C14H10FN3O/c1-6-2-9-13-11(3-6)17-18-14(19)8-4-7(15)5-10(16-9)12(8)13/h4-6H,2-3H2,1H3
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n/an/a 4.90n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human PARP-1 catalytic domain (662 to 1011 residues) expressed in Escherichia coli BL21(DE3) cells pre-incubated for 30 mins before add...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01346
BindingDB Entry DOI: 10.7270/Q2474FGF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM207601
PNG
(US10501467, Example 46 | US9260440, 46 | US9617273...)
Show SMILES CC(C)N1Cc2[nH]c3cc(F)cc4c3c2c(C1)n[nH]c4=O
Show InChI InChI=1S/C15H15FN4O/c1-7(2)20-5-11-14-12(6-20)18-19-15(21)9-3-8(16)4-10(17-11)13(9)14/h3-4,7,17H,5-6H2,1-2H3,(H,19,21)
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n/an/a 5.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human PARP-1 catalytic domain (662 to 1011 residues) expressed in Escherichia coli BL21(DE3) cells pre-incubated for 30 mins before add...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01346
BindingDB Entry DOI: 10.7270/Q2474FGF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM207564
PNG
(US10501467, Example 9 | US9260440, 9 | US9617273, ...)
Show SMILES CC1(C)Cc2[nH]c3cc(F)cc4c3c2c(C1)n[nH]c4=O
Show InChI InChI=1S/C15H14FN3O/c1-15(2)5-10-13-11(6-15)18-19-14(20)8-3-7(16)4-9(17-10)12(8)13/h3-4,17H,5-6H2,1-2H3,(H,19,20)
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TBA

Assay Description
Inhibition of human PARP-1 catalytic domain (662 to 1011 residues) expressed in Escherichia coli BL21(DE3) cells pre-incubated for 30 mins before add...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01346
BindingDB Entry DOI: 10.7270/Q2474FGF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM207583
PNG
(US10501467, Example 28 | US9260440, 28 | US9617273...)
Show SMILES CN(C)CCn1c2CC(C)(C)Cc3n[nH]c(=O)c4cccc1c4c23
Show InChI InChI=1S/C19H24N4O/c1-19(2)10-13-17-15(11-19)23(9-8-22(3)4)14-7-5-6-12(16(14)17)18(24)21-20-13/h5-7H,8-11H2,1-4H3,(H,21,24)
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Assay Description
Inhibition of human PARP-1 catalytic domain (662 to 1011 residues) expressed in Escherichia coli BL21(DE3) cells pre-incubated for 30 mins before add...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01346
BindingDB Entry DOI: 10.7270/Q2474FGF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM207610
PNG
(US10501467, Example 55 | US9260440, 55 | US9617273...)
Show SMILES CN1Cc2[nH]c3cc(F)cc4c3c2c(C1)n[nH]c4=O
Show InChI InChI=1S/C13H11FN4O/c1-18-4-9-12-10(5-18)16-17-13(19)7-2-6(14)3-8(15-9)11(7)12/h2-3,15H,4-5H2,1H3,(H,17,19)
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Assay Description
Inhibition of human PARP-1 catalytic domain (662 to 1011 residues) expressed in Escherichia coli BL21(DE3) cells pre-incubated for 30 mins before add...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01346
BindingDB Entry DOI: 10.7270/Q2474FGF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM207565
PNG
(US10501467, Example 10 | US9260440, 10 | US9617273...)
Show SMILES Fc1cc2[nH]c3CC(Cc4n[nH]c(=O)c(c1)c2c34)c1ccccc1
Show InChI InChI=1S/C19H12FN3O/c20-12-8-13-17-15(9-12)21-14-6-11(10-4-2-1-3-5-10)7-16(18(14)17)22-23-19(13)24/h1-5,8-9,11H,6-7H2
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TBA

Assay Description
Inhibition of human PARP-1 catalytic domain (662 to 1011 residues) expressed in Escherichia coli BL21(DE3) cells pre-incubated for 30 mins before add...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01346
BindingDB Entry DOI: 10.7270/Q2474FGF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM207562
PNG
(US10501467, Example 7 | US9260440, 7 | US9617273, ...)
Show SMILES Fc1cc2[nH]c3CCCc4n[nH]c(=O)c(c1)c2c34
Show InChI InChI=1S/C13H10FN3O/c14-6-4-7-11-10(5-6)15-8-2-1-3-9(12(8)11)16-17-13(7)18/h4-5,15H,1-3H2,(H,17,18)
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TBA

Assay Description
Inhibition of human PARP-1 catalytic domain (662 to 1011 residues) expressed in Escherichia coli BL21(DE3) cells pre-incubated for 30 mins before add...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01346
BindingDB Entry DOI: 10.7270/Q2474FGF
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))		BDBM50538084
PNG
(CHEMBL4647659)
Show SMILES CC(C)Oc1ccc(F)c(c1)-c1cnc(N)c(n1)C(=O)Nc1cnccc1N1CCC[C@H](C1)C(O)=O |r|
Show InChI InChI=1S/C25H27FN6O4/c1-14(2)36-16-5-6-18(26)17(10-16)19-12-29-23(27)22(30-19)24(33)31-20-11-28-8-7-21(20)32-9-3-4-15(13-32)25(34)35/h5-8,10-12,14-15H,3-4,9,13H2,1-2H3,(H2,27,29)(H,31,33)(H,34,35)/t15-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation (GNF)

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DYRK1A (129 to 509 residues) expressed in mammalian expression system by Kinomescan method

J Med Chem 63: 2958-2973 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01624
BindingDB Entry DOI: 10.7270/Q2WQ079V
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))		BDBM50538099
PNG
(CHEMBL4636064)
Show SMILES CCN1CCN(CC1)C(=O)Nc1cc(ccn1)-c1cn(C2CCOCC2)c2cnccc12
Show InChI InChI=1S/C24H30N6O2/c1-2-28-9-11-29(12-10-28)24(31)27-23-15-18(3-8-26-23)21-17-30(19-5-13-32-14-6-19)22-16-25-7-4-20(21)22/h3-4,7-8,15-17,19H,2,5-6,9-14H2,1H3,(H,26,27,31)
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Genomics Institute of the Novartis Research Foundation (GNF)

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged DYRK1A (1 to 763 residues) expressed in Sf21 cells using Ulight-glycogen synthase as substrate ...

J Med Chem 63: 2958-2973 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01624
BindingDB Entry DOI: 10.7270/Q2WQ079V
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM207570
PNG
(US10501467, Example 15 | US9260440, 15 | US9617273...)
Show SMILES CC1(C)Cc2[nH]c3cccc4c3c2c(C1)n[nH]c4=O
Show InChI InChI=1S/C15H15N3O/c1-15(2)6-10-13-11(7-15)17-18-14(19)8-4-3-5-9(16-10)12(8)13/h3-5,16H,6-7H2,1-2H3,(H,18,19)
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TBA

Assay Description
Inhibition of human PARP-1 catalytic domain (662 to 1011 residues) expressed in Escherichia coli BL21(DE3) cells pre-incubated for 30 mins before add...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01346
BindingDB Entry DOI: 10.7270/Q2474FGF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM207595
PNG
(US10501467, Example 40 | US9260440, 40 | US9617273...)
Show SMILES CN(C)CCn1c2CC(C)(C)Cc3n[nH]c(=O)c4cc(F)cc1c4c23
Show InChI InChI=1S/C19H23FN4O/c1-19(2)9-13-17-15(10-19)24(6-5-23(3)4)14-8-11(20)7-12(16(14)17)18(25)22-21-13/h7-8H,5-6,9-10H2,1-4H3,(H,22,25)
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TBA

Assay Description
Inhibition of human PARP-1 catalytic domain (662 to 1011 residues) expressed in Escherichia coli BL21(DE3) cells pre-incubated for 30 mins before add...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01346
BindingDB Entry DOI: 10.7270/Q2474FGF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM207563
PNG
(US10501467, Example 8 | US9260440, 8 | US9617273, ...)
Show SMILES Fc1cc2[nH]c3CCCCc4n[nH]c(=O)c(c1)c2c34
Show InChI InChI=1S/C14H12FN3O/c15-7-5-8-12-11(6-7)16-9-3-1-2-4-10(13(9)12)17-18-14(8)19/h5-6,16H,1-4H2,(H,18,19)
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Assay Description
Inhibition of human PARP-1 catalytic domain (662 to 1011 residues) expressed in Escherichia coli BL21(DE3) cells pre-incubated for 30 mins before add...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01346
BindingDB Entry DOI: 10.7270/Q2474FGF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM207585
PNG
(US10501467, Example 34 | US9260440, 30 | US9617273...)
Show SMILES CC1(C)Cc2n(CCN3CCCC3)c3cccc4c3c2c(C1)n[nH]c4=O
Show InChI InChI=1S/C21H26N4O/c1-21(2)12-15-19-17(13-21)25(11-10-24-8-3-4-9-24)16-7-5-6-14(18(16)19)20(26)23-22-15/h5-7H,3-4,8-13H2,1-2H3,(H,23,26)
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TBA

Assay Description
Inhibition of human PARP-1 catalytic domain (662 to 1011 residues) expressed in Escherichia coli BL21(DE3) cells pre-incubated for 30 mins before add...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01346
BindingDB Entry DOI: 10.7270/Q2474FGF
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50549404
PNG
(CHEMBL4749094)
Show SMILES Fc1cc2[nH]c3CN(Cc4n[nH]c(=O)c(c1)c2c34)C(=O)[C@@H]1CCCN1 |r|
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Assay Description
Inhibition of human PARP-1 catalytic domain (662 to 1011 residues) expressed in Escherichia coli BL21(DE3) cells pre-incubated for 30 mins before add...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01346
BindingDB Entry DOI: 10.7270/Q2474FGF
More data for this
Ligand-Target Pair
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