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Compile Data Set for Download or QSAR

Found 98 hits with Last Name = 'volam' and Initial = 'h'   
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
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))
BDBM50446130
PNG
(AG-014699 | AG-14447 | RUCAPARIB CAMSYLATE | Rucap...)
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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0.700n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal GST-tagged human PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H2A and H2B) a...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50446130
PNG
(AG-014699 | AG-14447 | RUCAPARIB CAMSYLATE | Rucap...)
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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1.40n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50548675
PNG
(CHEMBL4800042)
Show SMILES NC(=O)c1ccc(cc1)N1CCN(CCCc2cc3c(N)cc(F)cc3c(=O)[nH]2)CC1
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n/an/a 0.400n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
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 0.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal GST-tagged human PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H2A and H2B) a...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))
BDBM50084621
PNG
(BMN 673 | Talazoparib)
Show SMILES Cn1ncnc1[C@@H]1[C@H](Nc2cc(F)cc3c2c1n[nH]c3=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/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-/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal GST-tagged human PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H2A and H2B) a...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50548673
PNG
(CHEMBL4748390)
Show SMILES Nc1cc(F)cc2c1cc(CCCN1CCN(CC1)c1ccc(cc1)C#N)[nH]c2=O
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n/an/a 0.600n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50548679
PNG
(CHEMBL4747106)
Show SMILES Nc1cccc2c1cc([nH]c2=O)C1=C[C@@H](CC1)N1CCN(CC1)c1ccc(cc1)C#N |r,t:14|
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n/an/a 0.600n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50548674
PNG
(CHEMBL4787850)
Show SMILES Nc1cccc2c1cc(CCCN1CCN(CC1)c1ccc(cc1)C#N)[nH]c2=O
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n/an/a 0.600n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50446130
PNG
(AG-014699 | AG-14447 | RUCAPARIB CAMSYLATE | Rucap...)
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 0.700n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))
BDBM50446130
PNG
(AG-014699 | AG-14447 | RUCAPARIB CAMSYLATE | Rucap...)
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 0.800n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal GST-tagged human PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H2A and H2B) a...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50548676
PNG
(CHEMBL4786854)
Show SMILES CNC(=O)c1ccc(cc1)N1CCN(CCCc2cc3c(N)cc(F)cc3c(=O)[nH]2)CC1
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n/an/a 0.800n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50559322
PNG
(CHEMBL4787382)
Show SMILES C[C@H](Nc1nc(N)nc(C)c1C#N)c1cc2ccc(F)cn2c(=O)c1-c1ccccc1 |r|
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n/an/a 0.890n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphorylation of AKT at 473 measured after 2 hr by alpha screen assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01264
BindingDB Entry DOI: 10.7270/Q2RN3CJV
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50168472
PNG
(CHEMBL3805348 | US9765060, Compound X)
Show SMILES C[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1 |r|
Show InChI InChI=1S/C21H16ClN7O/c1-12(27-19-17-18(24-10-23-17)25-11-26-19)20-28-15-9-5-8-14(22)16(15)21(30)29(20)13-6-3-2-4-7-13/h2-12H,1H3,(H2,23,24,25,26,27)/t12-/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate in presence of ATP measured after 45 mins by HTRF assay relative to control


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01264
BindingDB Entry DOI: 10.7270/Q2RN3CJV
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50548672
PNG
(CHEMBL4781887)
Show SMILES Nc1cc(F)cc2c1cc(CCCN1CCN(CC1)c1ccc(F)cc1)[nH]c2=O
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n/an/a 0.900n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50548681
PNG
(CHEMBL4753410)
Show SMILES Nc1cc(F)cc2c1cc([nH]c2=O)C1=C[C@@H](CC1)N1CCN(CC1)c1ccc(cc1F)C#N |r,t:15|
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n/an/a 0.900n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50548683
PNG
(CHEMBL4789581)
Show SMILES Fc1cnc2cc([nH]c(=O)c2c1)C1=C[C@@H](CC1)N1CCN(CC1)c1ccc(cc1)C#N |r,t:14|
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n/an/a 0.900n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
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 0.900n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50084621
PNG
(BMN 673 | Talazoparib)
Show SMILES Cn1ncnc1[C@@H]1[C@H](Nc2cc(F)cc3c2c1n[nH]c3=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/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-/m1/s1
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n/an/a 1n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50548677
PNG
(CHEMBL4755076)
Show SMILES Nc1cc(F)cc2c1cc([nH]c2=O)C1=C[C@@H](CC1)N1CCN(CC1)c1ccc(cc1)C#N |r,t:15|
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TBA

Assay Description
Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50548684
PNG
(CHEMBL4746309)
Show SMILES O=c1[nH]c(cc2ncccc12)C1=C[C@@H](CC1)N1CCN(CC1)c1ccc(cn1)C#N |r,t:13|
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TBA

Assay Description
Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50548685
PNG
(CHEMBL4776820)
Show SMILES O=c1[nH]c(cc2ncccc12)C1=C[C@@H](CC1)N1CCN(CC1)c1ccc(cc1)C#N |r,t:13|
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n/an/a 1.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50168472
PNG
(CHEMBL3805348 | US9765060, Compound X)
Show SMILES C[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1 |r|
Show InChI InChI=1S/C21H16ClN7O/c1-12(27-19-17-18(24-10-23-17)25-11-26-19)20-28-15-9-5-8-14(22)16(15)21(30)29(20)13-6-3-2-4-7-13/h2-12H,1H3,(H2,23,24,25,26,27)/t12-/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphorylation of AKT at 473 measured after 2 hr by alpha screen assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01264
BindingDB Entry DOI: 10.7270/Q2RN3CJV
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50559321
PNG
(CHEMBL4754291)
Show SMILES C[C@H](Nc1nc(N)nc(N)c1C#N)c1cc2ccc(F)cn2c(=O)c1-c1cccc(C)c1 |r|
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TBA

Assay Description
Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphorylation of AKT at 473 measured after 2 hr by alpha screen assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01264
BindingDB Entry DOI: 10.7270/Q2RN3CJV
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))
BDBM50548677
PNG
(CHEMBL4755076)
Show SMILES Nc1cc(F)cc2c1cc([nH]c2=O)C1=C[C@@H](CC1)N1CCN(CC1)c1ccc(cc1)C#N |r,t:15|
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TBA

Assay Description
Inhibition of N-terminal GST-tagged human PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H2A and H2B) a...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50559323
PNG
(CHEMBL4794328)
Show SMILES C[C@H](Nc1nc(N)nc(N)c1C#N)c1cc2ccc(F)cn2c(=O)c1-c1ccccc1 |r|
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TBA

Assay Description
Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphorylation of AKT at 473 measured after 2 hr by alpha screen assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01264
BindingDB Entry DOI: 10.7270/Q2RN3CJV
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))
BDBM50548679
PNG
(CHEMBL4747106)
Show SMILES Nc1cccc2c1cc([nH]c2=O)C1=C[C@@H](CC1)N1CCN(CC1)c1ccc(cc1)C#N |r,t:14|
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TBA

Assay Description
Inhibition of N-terminal GST-tagged human PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H2A and H2B) a...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50559327
PNG
(CHEMBL4787659)
Show SMILES C[C@H](Nc1ncnc(N)c1C#N)c1cc2cccc(C)n2c(=O)c1-c1ccccc1 |r|
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TBA

Assay Description
Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphorylation of AKT at 473 measured after 2 hr by alpha screen assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01264
BindingDB Entry DOI: 10.7270/Q2RN3CJV
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50559341
PNG
(CHEMBL4783353)
Show SMILES C[C@H](Nc1ncnc(N)c1C#N)c1cc2ccc(F)c(C)n2c(=O)c1-c1ccccc1 |r|
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TBA

Assay Description
Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphorylation of AKT at 473 measured after 2 hr by alpha screen assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01264
BindingDB Entry DOI: 10.7270/Q2RN3CJV
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50548680
PNG
(CHEMBL4741921)
Show SMILES Nc1cccc2c1cc([nH]c2=O)C1=C[C@H](CC1)N1CCN(CC1)c1ccc(cc1)C#N |r,t:14|
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n/an/a 2.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))
BDBM50548681
PNG
(CHEMBL4753410)
Show SMILES Nc1cc(F)cc2c1cc([nH]c2=O)C1=C[C@@H](CC1)N1CCN(CC1)c1ccc(cc1F)C#N |r,t:15|
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TBA

Assay Description
Inhibition of N-terminal GST-tagged human PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H2A and H2B) a...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50559325
PNG
(CHEMBL4756563)
Show SMILES C[C@H](Nc1nc(N)nc(N)c1C#N)c1c(-c2ccc(F)cc2)c2ccc(F)cn2c(=O)c1-c1ccccc1 |r|
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n/an/a 3.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate in presence of ATP measured after 45 mins by HTRF assay relative to control


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01264
BindingDB Entry DOI: 10.7270/Q2RN3CJV
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50559338
PNG
(CHEMBL4752055)
Show SMILES C[C@H](Nc1nc(N)nc(N)c1C#N)c1cc2ccc(F)cn2c(=O)c1-c1cc(F)cc(F)c1 |r|
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n/an/a 3.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphorylation of AKT at 473 measured after 2 hr by alpha screen assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01264
BindingDB Entry DOI: 10.7270/Q2RN3CJV
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50559330
PNG
(CHEMBL4778687)
Show SMILES C[C@H](Nc1nc(N)nc(N)c1C#N)c1c(-c2ccc(F)cc2)c2ccc(F)cn2c(=O)c1C1CC1 |r|
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TBA

Assay Description
Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphorylation of AKT at 473 measured after 2 hr by alpha screen assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01264
BindingDB Entry DOI: 10.7270/Q2RN3CJV
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50559324
PNG
(CHEMBL4782337)
Show SMILES C[C@H](Nc1ncnc2[nH]cnc12)c1cc2cccc(C)n2c(=O)c1-c1ccccc1 |r|
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TBA

Assay Description
Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphorylation of AKT at 473 measured after 2 hr by alpha screen assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01264
BindingDB Entry DOI: 10.7270/Q2RN3CJV
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))
BDBM50548673
PNG
(CHEMBL4748390)
Show SMILES Nc1cc(F)cc2c1cc(CCCN1CCN(CC1)c1ccc(cc1)C#N)[nH]c2=O
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TBA

Assay Description
Inhibition of N-terminal GST-tagged human PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H2A and H2B) a...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))
BDBM50548675
PNG
(CHEMBL4800042)
Show SMILES NC(=O)c1ccc(cc1)N1CCN(CCCc2cc3c(N)cc(F)cc3c(=O)[nH]2)CC1
PDB

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n/an/a 4.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal GST-tagged human PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H2A and H2B) a...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50548678
PNG
(CHEMBL4777158)
Show SMILES Nc1cc(F)cc2c1cc([nH]c2=O)C1=C[C@H](CC1)N1CCN(CC1)c1ccc(cc1)C#N |r,t:15|
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n/an/a 5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50559339
PNG
(CHEMBL4750109)
Show SMILES C[C@H](Nc1nc(N)nc(N)c1C#N)c1cc2ccc(F)cn2c(=O)c1-c1cc(C)cc(F)c1 |r|
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n/an/a 5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphorylation of AKT at 473 measured after 2 hr by alpha screen assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01264
BindingDB Entry DOI: 10.7270/Q2RN3CJV
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50559319
PNG
(CHEMBL4791717)
Show SMILES C[C@H](Nc1nc(N)nc(N)c1C#N)c1c(C)c2ccc(F)cn2c(=O)c1-c1ccccc1 |r|
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n/an/a 5.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphorylation of AKT at 473 measured after 2 hr by alpha screen assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01264
BindingDB Entry DOI: 10.7270/Q2RN3CJV
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50548682
PNG
(CHEMBL4776507)
Show SMILES Nc1cc(F)cc2c1cc([nH]c2=O)C1=C[C@H](CC1)N1CCN(CC1)c1ccc(cc1F)C#N |r,t:15|
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n/an/a 5.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50559318
PNG
(CHEMBL4751779)
Show SMILES C[C@H](Nc1nc(N)nc(N)c1C#N)c1c(C2CC2)c2ccc(F)cn2c(=O)c1-c1ccccc1 |r|
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n/an/a 5.90n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphorylation of AKT at 473 measured after 2 hr by alpha screen assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01264
BindingDB Entry DOI: 10.7270/Q2RN3CJV
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50559340
PNG
(CHEMBL4742973)
Show SMILES C[C@H](Nc1nc(N)ncc1C#N)c1cc2ccc(F)cn2c(=O)c1-c1ccccc1 |r|
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n/an/a 7n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphorylation of AKT at 473 measured after 2 hr by alpha screen assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01264
BindingDB Entry DOI: 10.7270/Q2RN3CJV
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))
BDBM50548674
PNG
(CHEMBL4787850)
Show SMILES Nc1cccc2c1cc(CCCN1CCN(CC1)c1ccc(cc1)C#N)[nH]c2=O
PDB

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n/an/a 7.20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal GST-tagged human PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H2A and H2B) a...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50559316
PNG
(CHEMBL4750646)
Show SMILES C[C@H](Nc1nc(N)nc(N)c1C#N)c1c(-c2ccc(cc2)C(N)=O)c2ccc(F)cn2c(=O)c1-c1ccccc1 |r|
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TBA

Assay Description
Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphorylation of AKT at 473 measured after 2 hr by alpha screen assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01264
BindingDB Entry DOI: 10.7270/Q2RN3CJV
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))
BDBM50548685
PNG
(CHEMBL4776820)
Show SMILES O=c1[nH]c(cc2ncccc12)C1=C[C@@H](CC1)N1CCN(CC1)c1ccc(cc1)C#N |r,t:13|
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n/an/a 8.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal GST-tagged human PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H2A and H2B) a...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50559333
PNG
(CHEMBL4755417)
Show SMILES C[C@H](Nc1nc(N)nc(N)c1C#N)c1cc(=O)n2cc(F)ccc2c1-c1cc(F)cc(F)c1 |r|
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n/an/a 9.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphorylation of AKT at 473 measured after 2 hr by alpha screen assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01264
BindingDB Entry DOI: 10.7270/Q2RN3CJV
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50559325
PNG
(CHEMBL4756563)
Show SMILES C[C@H](Nc1nc(N)nc(N)c1C#N)c1c(-c2ccc(F)cc2)c2ccc(F)cn2c(=O)c1-c1ccccc1 |r|
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n/an/a 9.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphorylation of AKT at 473 measured after 2 hr by alpha screen assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01264
BindingDB Entry DOI: 10.7270/Q2RN3CJV
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))
BDBM50548672
PNG
(CHEMBL4781887)
Show SMILES Nc1cc(F)cc2c1cc(CCCN1CCN(CC1)c1ccc(F)cc1)[nH]c2=O
PDB

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TBA

Assay Description
Inhibition of N-terminal GST-tagged human PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H2A and H2B) a...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))
BDBM50559326
PNG
(CHEMBL4749877)
Show SMILES C[C@H](Nc1ncnc2[nH]cnc12)c1cc2ccc(F)cn2c(=O)c1-c1ccccc1 |r|
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 9.80n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphorylation of AKT at 473 measured after 2 hr by alpha screen assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01264
BindingDB Entry DOI: 10.7270/Q2RN3CJV
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))
BDBM50548676
PNG
(CHEMBL4786854)
Show SMILES CNC(=O)c1ccc(cc1)N1CCN(CCCc2cc3c(N)cc(F)cc3c(=O)[nH]2)CC1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 11n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal GST-tagged human PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H2A and H2B) a...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115819
BindingDB Entry DOI: 10.7270/Q21N84R1
More data for this
Ligand-Target Pair
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