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Compile Data Set for Download or QSAR

Found 347 hits Enz. Inhib. hit(s) with all data for entry = 50038091   
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
Protein mono-ADP-ribosyltransferase PARP15


(Homo sapiens (Human))		BDBM50468597
PNG
(CHEMBL4293771)
Show SMILES NC(=O)c1ccc(OCc2cccc(Br)c2)cc1
Show InChI InChI=1S/C14H12BrNO2/c15-12-3-1-2-10(8-12)9-18-13-6-4-11(5-7-13)14(16)17/h1-8H,9H2,(H2,16,17)
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n/an/a 1.20E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PARP15 (482 to 678 residues) (unknown origin) expressed in Escherichia coli using NAD+ as substrate incubated for 3 hrs by fluorescence...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116511
BindingDB Entry DOI: 10.7270/Q24B3566
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))		BDBM50587474
PNG
(CHEMBL5077731)
Show SMILES Oc1ccc2c(c1)c1ccsc1[nH]c2=O
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n/an/a 1.20E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PARP2 (1 to 583 residues) (unknown origin) expressed in Escherichia coli using NAD+ as substrate by fluorescence based assay

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116511
BindingDB Entry DOI: 10.7270/Q24B3566
More data for this
Ligand-Target Pair
Protein mono-ADP-ribosyltransferase PARP15


(Homo sapiens (Human))		BDBM50594008
PNG
(CHEMBL5181107)
Show SMILES O=c1[nH][nH]c(=O)c2cc(OCC3CC3)ccc12
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n/an/a 1.20E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114362
BindingDB Entry DOI: 10.7270/Q20V8HSS
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50250875
PNG
(CHEMBL4095003)
Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccc(cc2[nH]c1=O)C#N |r,wU:20.25,wD:18.20,(25.39,-29.03,;24.05,-29.8,;24.05,-31.34,;22.72,-32.11,;21.39,-31.34,;21.39,-29.8,;22.72,-29.03,;22.72,-27.49,;23.97,-26.59,;23.49,-25.13,;21.95,-25.13,;21.48,-26.59,;20.01,-27.07,;19.69,-28.57,;18.22,-29.05,;17.08,-28.02,;17.4,-26.52,;18.87,-26.04,;25.43,-27.07,;26.13,-28.44,;27.5,-27.74,;26.8,-26.37,;28.97,-28.22,;29.44,-29.68,;28.67,-31.01,;29.44,-32.35,;30.98,-32.35,;31.75,-31.01,;30.98,-29.68,;31.46,-28.22,;30.21,-27.31,;30.21,-25.77,;31.75,-33.68,;32.52,-35.01,)|
Show InChI InChI=1S/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)/t15-,16-
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n/an/a 1.26E+3n/an/an/an/an/an/a



University of Oslo

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate by LC-MS/MS analysis

J Med Chem 63: 6834-6846 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX
More data for this
Ligand-Target Pair
Protein mono-ADP-ribosyltransferase PARP15


(Homo sapiens (Human))		BDBM50594009
PNG
(CHEMBL5171357)
Show SMILES Brc1cccc(COc2ccc3c(c2)c(=O)[nH][nH]c3=O)c1
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n/an/a 1.30E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114362
BindingDB Entry DOI: 10.7270/Q20V8HSS
More data for this
Ligand-Target Pair
Protein mono-ADP-ribosyltransferase PARP15


(Homo sapiens (Human))		BDBM50594009
PNG
(CHEMBL5171357)
Show SMILES Brc1cccc(COc2ccc3c(c2)c(=O)[nH][nH]c3=O)c1
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n/an/a 1.35E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114362
BindingDB Entry DOI: 10.7270/Q20V8HSS
More data for this
Ligand-Target Pair
Protein mono-ADP-ribosyltransferase PARP10


(Homo sapiens (Human))		BDBM199181
PNG
(4-[(4-Carbamoylcyclohexyl)oxy]cyclohexane-1-carbox...)
Show SMILES NC(=O)c1ccc(Oc2ccc(cc2)C(N)=O)cc1
Show InChI InChI=1S/C14H12N2O3/c15-13(17)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(16)18/h1-8H,(H2,15,17)(H2,16,18)
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n/an/a 1.35E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114362
BindingDB Entry DOI: 10.7270/Q20V8HSS
More data for this
Ligand-Target Pair
Protein mono-ADP-ribosyltransferase PARP15


(Homo sapiens (Human))		BDBM50587474
PNG
(CHEMBL5077731)
Show SMILES Oc1ccc2c(c1)c1ccsc1[nH]c2=O
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n/an/a 1.40E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PARP15 (482 to 678 residues) (unknown origin) expressed in Escherichia coli using NAD+ as substrate incubated for 3 hrs by fluorescence...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116511
BindingDB Entry DOI: 10.7270/Q24B3566
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protein mono-ADP-ribosyltransferase PARP10


(Homo sapiens (Human))		BDBM50594001
PNG
(CHEMBL5186481)
Show SMILES NC(=O)c1ccc(OCc2cccc(Br)c2)cc1F
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n/an/a 1.50E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114362
BindingDB Entry DOI: 10.7270/Q20V8HSS
More data for this
Ligand-Target Pair
Protein mono-ADP-ribosyltransferase PARP10


(Homo sapiens (Human))		BDBM50593994
PNG
(CHEMBL5185078)
Show SMILES NC(=O)c1ccc(OCc2cncs2)cc1
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n/an/a 1.60E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114362
BindingDB Entry DOI: 10.7270/Q20V8HSS
More data for this
Ligand-Target Pair
Protein mono-ADP-ribosyltransferase PARP10


(Homo sapiens (Human))		BDBM50593990
PNG
(CHEMBL5178227)
Show SMILES NC(=O)c1ccc(OCC2CCCCC2)cc1
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n/an/a 1.70E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114362
BindingDB Entry DOI: 10.7270/Q20V8HSS
More data for this
Ligand-Target Pair
Protein mono-ADP-ribosyltransferase PARP10


(Homo sapiens (Human))		BDBM50593990
PNG
(CHEMBL5178227)
Show SMILES NC(=O)c1ccc(OCC2CCCCC2)cc1
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n/an/a 1.74E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114362
BindingDB Entry DOI: 10.7270/Q20V8HSS
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))		BDBM50587477
PNG
(CHEMBL5084343)
Show SMILES COc1ccc2c(c1)c1ccsc1[nH]c2=O
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n/an/a 1.80E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PARP2 (1 to 583 residues) (unknown origin) expressed in Escherichia coli using NAD+ as substrate by fluorescence based assay

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116511
BindingDB Entry DOI: 10.7270/Q24B3566
More data for this
Ligand-Target Pair
Protein mono-ADP-ribosyltransferase PARP10


(Homo sapiens (Human))		BDBM50593998
PNG
(CHEMBL5194963)
Show SMILES COc1cc(OCc2ccccc2F)ccc1C(N)=O
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n/an/a 1.90E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114362
BindingDB Entry DOI: 10.7270/Q20V8HSS
More data for this
Ligand-Target Pair
Protein mono-ADP-ribosyltransferase PARP15


(Homo sapiens (Human))		BDBM50587478
PNG
(CHEMBL5091585)
Show SMILES CCOc1ccc2c(c1)c1ccsc1[nH]c2=O
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n/an/a 2.10E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PARP15 (482 to 678 residues) (unknown origin) expressed in Escherichia coli using NAD+ as substrate incubated for 3 hrs by fluorescence...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116511
BindingDB Entry DOI: 10.7270/Q24B3566
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protein mono-ADP-ribosyltransferase PARP15


(Homo sapiens (Human))		BDBM50593997
PNG
(CHEMBL5176918)
Show SMILES COc1cc(OCc2cccc3ccccc23)ccc1C(N)=O
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n/an/a 2.20E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114362
BindingDB Entry DOI: 10.7270/Q20V8HSS
More data for this
Ligand-Target Pair
Protein mono-ADP-ribosyltransferase PARP15


(Homo sapiens (Human))		BDBM50593992
PNG
(CHEMBL5186967)
Show SMILES NC(=O)c1ccc(OCC2CCC2)cc1
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n/an/a 2.40E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114362
BindingDB Entry DOI: 10.7270/Q20V8HSS
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protein mono-ADP-ribosyltransferase PARP15


(Homo sapiens (Human))		BDBM50593992
PNG
(CHEMBL5186967)
Show SMILES NC(=O)c1ccc(OCC2CCC2)cc1
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n/an/a 2.40E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114362
BindingDB Entry DOI: 10.7270/Q20V8HSS
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protein mono-ADP-ribosyltransferase PARP15


(Homo sapiens (Human))		BDBM50593994
PNG
(CHEMBL5185078)
Show SMILES NC(=O)c1ccc(OCc2cncs2)cc1
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n/an/a 2.40E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114362
BindingDB Entry DOI: 10.7270/Q20V8HSS
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protein mono-ADP-ribosyltransferase PARP10


(Homo sapiens (Human))		BDBM50468597
PNG
(CHEMBL4293771)
Show SMILES NC(=O)c1ccc(OCc2cccc(Br)c2)cc1
Show InChI InChI=1S/C14H12BrNO2/c15-12-3-1-2-10(8-12)9-18-13-6-4-11(5-7-13)14(16)17/h1-8H,9H2,(H2,16,17)
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n/an/a 2.40E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PARP10 (809 to 1017 residues) (unknown origin) expressed in Escherichia coli using NAD+ as substrate incubated for 13 hrs by fluorescen...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116511
BindingDB Entry DOI: 10.7270/Q24B3566
More data for this
Ligand-Target Pair
Protein mono-ADP-ribosyltransferase PARP10


(Homo sapiens (Human))		BDBM50587476
PNG
(CHEMBL5083566)
Show SMILES CC(C)Oc1ccc2c(c1)c1ccsc1[nH]c2=O
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n/an/a 2.40E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PARP10 (809 to 1017 residues) (unknown origin) expressed in Escherichia coli using NAD+ as substrate incubated for 13 hrs by fluorescen...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116511
BindingDB Entry DOI: 10.7270/Q24B3566
More data for this
Ligand-Target Pair
Protein mono-ADP-ribosyltransferase PARP15


(Homo sapiens (Human))		BDBM50593996
PNG
(CHEMBL5198615)
Show SMILES COc1cc(OCc2cccc(Br)c2)ccc1C(N)=O
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n/an/a 2.50E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114362
BindingDB Entry DOI: 10.7270/Q20V8HSS
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protein mono-ADP-ribosyltransferase PARP15


(Homo sapiens (Human))		BDBM50593996
PNG
(CHEMBL5198615)
Show SMILES COc1cc(OCc2cccc(Br)c2)ccc1C(N)=O
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n/an/a 2.51E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114362
BindingDB Entry DOI: 10.7270/Q20V8HSS
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protein mono-ADP-ribosyltransferase PARP15


(Homo sapiens (Human))		BDBM50593998
PNG
(CHEMBL5194963)
Show SMILES COc1cc(OCc2ccccc2F)ccc1C(N)=O
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n/an/a 2.60E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114362
BindingDB Entry DOI: 10.7270/Q20V8HSS
More data for this
Ligand-Target Pair
Protein mono-ADP-ribosyltransferase PARP15


(Homo sapiens (Human))		BDBM50593990
PNG
(CHEMBL5178227)
Show SMILES NC(=O)c1ccc(OCC2CCCCC2)cc1
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n/an/a 3.60E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114362
BindingDB Entry DOI: 10.7270/Q20V8HSS
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protein mono-ADP-ribosyltransferase PARP15


(Homo sapiens (Human))		BDBM50593990
PNG
(CHEMBL5178227)
Show SMILES NC(=O)c1ccc(OCC2CCCCC2)cc1
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n/an/a 3.63E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114362
BindingDB Entry DOI: 10.7270/Q20V8HSS
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protein mono-ADP-ribosyltransferase PARP15


(Homo sapiens (Human))		BDBM50593991
PNG
(CHEMBL5206305)
Show SMILES NC(=O)c1ccc(OCC2CCCC2)cc1
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n/an/a 3.80E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114362
BindingDB Entry DOI: 10.7270/Q20V8HSS
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protein mono-ADP-ribosyltransferase PARP15


(Homo sapiens (Human))		BDBM50593991
PNG
(CHEMBL5206305)
Show SMILES NC(=O)c1ccc(OCC2CCCC2)cc1
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n/an/a 3.80E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114362
BindingDB Entry DOI: 10.7270/Q20V8HSS
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protein mono-ADP-ribosyltransferase PARP10


(Homo sapiens (Human))		BDBM50593995
PNG
(CHEMBL5185276)
Show SMILES COc1cc(OCC2CCCCC2)ccc1C(N)=O
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n/an/a 4.40E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114362
BindingDB Entry DOI: 10.7270/Q20V8HSS
More data for this
Ligand-Target Pair
Protein mono-ADP-ribosyltransferase PARP10


(Homo sapiens (Human))		BDBM50587474
PNG
(CHEMBL5077731)
Show SMILES Oc1ccc2c(c1)c1ccsc1[nH]c2=O
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n/an/a 4.50E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of PARP10 (809 to 1017 residues) (unknown origin) expressed in Escherichia coli using NAD+ as substrate incubated for 13 hrs by fluorescen...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116511
BindingDB Entry DOI: 10.7270/Q24B3566
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2


(Homo sapiens (Human))		BDBM50587478
PNG
(CHEMBL5091585)
Show SMILES CCOc1ccc2c(c1)c1ccsc1[nH]c2=O
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n/an/a 4.70E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of TNKS2 (873 to 1161 residues) (unknown origin) expressed in Escherichia coli by fluorescence based assay

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116511
BindingDB Entry DOI: 10.7270/Q24B3566
More data for this
Ligand-Target Pair
Protein mono-ADP-ribosyltransferase PARP15


(Homo sapiens (Human))		BDBM50593993
PNG
(CHEMBL5198692)
Show SMILES NC(=O)c1ccc(OCC2CC2)cc1
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n/an/a 4.79E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114362
BindingDB Entry DOI: 10.7270/Q20V8HSS
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protein mono-ADP-ribosyltransferase PARP15


(Homo sapiens (Human))		BDBM50593993
PNG
(CHEMBL5198692)
Show SMILES NC(=O)c1ccc(OCC2CC2)cc1
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n/an/a 4.80E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114362
BindingDB Entry DOI: 10.7270/Q20V8HSS
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protein mono-ADP-ribosyltransferase PARP15


(Homo sapiens (Human))		BDBM50593995
PNG
(CHEMBL5185276)
Show SMILES COc1cc(OCC2CCCCC2)ccc1C(N)=O
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n/an/a 5.00E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114362
BindingDB Entry DOI: 10.7270/Q20V8HSS
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protein mono-ADP-ribosyltransferase PARP10


(Homo sapiens (Human))		BDBM50593997
PNG
(CHEMBL5176918)
Show SMILES COc1cc(OCc2cccc3ccccc23)ccc1C(N)=O
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n/an/a 5.00E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114362
BindingDB Entry DOI: 10.7270/Q20V8HSS
More data for this
Ligand-Target Pair
Protein mono-ADP-ribosyltransferase PARP15


(Homo sapiens (Human))		BDBM50594000
PNG
(CHEMBL5183715)
Show SMILES NC(=O)c1ccc(OCC2CCC2)cc1F
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n/an/a 6.00E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114362
BindingDB Entry DOI: 10.7270/Q20V8HSS
More data for this
Ligand-Target Pair
Protein mono-ADP-ribosyltransferase PARP14


(Homo sapiens (Human))		BDBM50594002
PNG
(CHEMBL5174106)
Show SMILES COc1ccccc1COc1ccc(C(N)=O)c(F)c1
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TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114362
BindingDB Entry DOI: 10.7270/Q20V8HSS
More data for this
Ligand-Target Pair
Protein mono-ADP-ribosyltransferase PARP10


(Homo sapiens (Human))		BDBM50594002
PNG
(CHEMBL5174106)
Show SMILES COc1ccccc1COc1ccc(C(N)=O)c(F)c1
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n/an/a 8.20E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114362
BindingDB Entry DOI: 10.7270/Q20V8HSS
More data for this
Ligand-Target Pair
Protein mono-ADP-ribosyltransferase PARP12


(Homo sapiens (Human))		BDBM50250875
PNG
(CHEMBL4095003)
Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccc(cc2[nH]c1=O)C#N |r,wU:20.25,wD:18.20,(25.39,-29.03,;24.05,-29.8,;24.05,-31.34,;22.72,-32.11,;21.39,-31.34,;21.39,-29.8,;22.72,-29.03,;22.72,-27.49,;23.97,-26.59,;23.49,-25.13,;21.95,-25.13,;21.48,-26.59,;20.01,-27.07,;19.69,-28.57,;18.22,-29.05,;17.08,-28.02,;17.4,-26.52,;18.87,-26.04,;25.43,-27.07,;26.13,-28.44,;27.5,-27.74,;26.8,-26.37,;28.97,-28.22,;29.44,-29.68,;28.67,-31.01,;29.44,-32.35,;30.98,-32.35,;31.75,-31.01,;30.98,-29.68,;31.46,-28.22,;30.21,-27.31,;30.21,-25.77,;31.75,-33.68,;32.52,-35.01,)|
Show InChI InChI=1S/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)/t15-,16-
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Oslo

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged thioredoxin-fused human ARTD12 (469 to 701 residues) expressed in Escherichia coli Rosetta2 (DE3) after 20 hrs in...

J Med Chem 63: 6834-6846 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50541697
PNG
(CHEMBL4633637 | US11926614, Example 93)
Show SMILES CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccccn2)n1-c1ccccc1F |r,wU:15.18,wD:13.13,(2.31,-18.95,;3.77,-18.47,;4.92,-19.5,;6.38,-19.02,;7.54,-20.05,;9,-19.57,;9.31,-18.07,;8.17,-17.04,;6.7,-17.51,;10.77,-17.6,;11.25,-16.13,;12.79,-16.13,;13.26,-17.6,;14.73,-18.07,;15.42,-19.45,;16.8,-18.75,;16.1,-17.38,;18.26,-19.23,;19.41,-18.2,;19.09,-16.69,;20.87,-18.67,;22,-17.64,;23.47,-18.11,;23.79,-19.62,;22.65,-20.65,;21.19,-20.18,;12.02,-18.5,;12.02,-20.04,;10.68,-20.81,;10.68,-22.34,;12.02,-23.12,;13.36,-22.34,;13.35,-20.8,;14.68,-20.03,)|
Show InChI InChI=1S/C25H23FN6O2/c1-2-34-18-10-11-20(28-15-18)24-31-30-23(32(24)22-9-4-3-7-19(22)26)16-13-17(14-16)29-25(33)21-8-5-6-12-27-21/h3-12,15-17H,2,13-14H2,1H3,(H,29,33)/t16-,17-
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University of Oslo

Curated by ChEMBL


Assay Description
Inhibition of ARTD1 (unknown origin) measured after 30 mins in presence of NAD+ by fluorescence assay

J Med Chem 63: 6834-6846 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))		BDBM50250875
PNG
(CHEMBL4095003)
Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccc(cc2[nH]c1=O)C#N |r,wU:20.25,wD:18.20,(25.39,-29.03,;24.05,-29.8,;24.05,-31.34,;22.72,-32.11,;21.39,-31.34,;21.39,-29.8,;22.72,-29.03,;22.72,-27.49,;23.97,-26.59,;23.49,-25.13,;21.95,-25.13,;21.48,-26.59,;20.01,-27.07,;19.69,-28.57,;18.22,-29.05,;17.08,-28.02,;17.4,-26.52,;18.87,-26.04,;25.43,-27.07,;26.13,-28.44,;27.5,-27.74,;26.8,-26.37,;28.97,-28.22,;29.44,-29.68,;28.67,-31.01,;29.44,-32.35,;30.98,-32.35,;31.75,-31.01,;30.98,-29.68,;31.46,-28.22,;30.21,-27.31,;30.21,-25.77,;31.75,-33.68,;32.52,-35.01,)|
Show InChI InChI=1S/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)/t15-,16-
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University of Oslo

Curated by ChEMBL


Assay Description
Inhibition of ARTD1 (unknown origin) measured after 30 mins in presence of NAD+ by fluorescence assay

J Med Chem 63: 6834-6846 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))		BDBM50541697
PNG
(CHEMBL4633637 | US11926614, Example 93)
Show SMILES CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccccn2)n1-c1ccccc1F |r,wU:15.18,wD:13.13,(2.31,-18.95,;3.77,-18.47,;4.92,-19.5,;6.38,-19.02,;7.54,-20.05,;9,-19.57,;9.31,-18.07,;8.17,-17.04,;6.7,-17.51,;10.77,-17.6,;11.25,-16.13,;12.79,-16.13,;13.26,-17.6,;14.73,-18.07,;15.42,-19.45,;16.8,-18.75,;16.1,-17.38,;18.26,-19.23,;19.41,-18.2,;19.09,-16.69,;20.87,-18.67,;22,-17.64,;23.47,-18.11,;23.79,-19.62,;22.65,-20.65,;21.19,-20.18,;12.02,-18.5,;12.02,-20.04,;10.68,-20.81,;10.68,-22.34,;12.02,-23.12,;13.36,-22.34,;13.35,-20.8,;14.68,-20.03,)|
Show InChI InChI=1S/C25H23FN6O2/c1-2-34-18-10-11-20(28-15-18)24-31-30-23(32(24)22-9-4-3-7-19(22)26)16-13-17(14-16)29-25(33)21-8-5-6-12-27-21/h3-12,15-17H,2,13-14H2,1H3,(H,29,33)/t16-,17-
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University of Oslo

Curated by ChEMBL


Assay Description
Inhibition of ARTD2 (unknown origin) measured after 30 mins in presence of NAD+ by fluorescence assay

J Med Chem 63: 6834-6846 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 2


(Homo sapiens (Human))		BDBM50250875
PNG
(CHEMBL4095003)
Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccc(cc2[nH]c1=O)C#N |r,wU:20.25,wD:18.20,(25.39,-29.03,;24.05,-29.8,;24.05,-31.34,;22.72,-32.11,;21.39,-31.34,;21.39,-29.8,;22.72,-29.03,;22.72,-27.49,;23.97,-26.59,;23.49,-25.13,;21.95,-25.13,;21.48,-26.59,;20.01,-27.07,;19.69,-28.57,;18.22,-29.05,;17.08,-28.02,;17.4,-26.52,;18.87,-26.04,;25.43,-27.07,;26.13,-28.44,;27.5,-27.74,;26.8,-26.37,;28.97,-28.22,;29.44,-29.68,;28.67,-31.01,;29.44,-32.35,;30.98,-32.35,;31.75,-31.01,;30.98,-29.68,;31.46,-28.22,;30.21,-27.31,;30.21,-25.77,;31.75,-33.68,;32.52,-35.01,)|
Show InChI InChI=1S/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)/t15-,16-
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University of Oslo

Curated by ChEMBL


Assay Description
Inhibition of ARTD2 (unknown origin) measured after 30 mins in presence of NAD+ by fluorescence assay

J Med Chem 63: 6834-6846 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX
More data for this
Ligand-Target Pair
Protein mono-ADP-ribosyltransferase PARP3


(Homo sapiens (Human))		BDBM50541697
PNG
(CHEMBL4633637 | US11926614, Example 93)
Show SMILES CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccccn2)n1-c1ccccc1F |r,wU:15.18,wD:13.13,(2.31,-18.95,;3.77,-18.47,;4.92,-19.5,;6.38,-19.02,;7.54,-20.05,;9,-19.57,;9.31,-18.07,;8.17,-17.04,;6.7,-17.51,;10.77,-17.6,;11.25,-16.13,;12.79,-16.13,;13.26,-17.6,;14.73,-18.07,;15.42,-19.45,;16.8,-18.75,;16.1,-17.38,;18.26,-19.23,;19.41,-18.2,;19.09,-16.69,;20.87,-18.67,;22,-17.64,;23.47,-18.11,;23.79,-19.62,;22.65,-20.65,;21.19,-20.18,;12.02,-18.5,;12.02,-20.04,;10.68,-20.81,;10.68,-22.34,;12.02,-23.12,;13.36,-22.34,;13.35,-20.8,;14.68,-20.03,)|
Show InChI InChI=1S/C25H23FN6O2/c1-2-34-18-10-11-20(28-15-18)24-31-30-23(32(24)22-9-4-3-7-19(22)26)16-13-17(14-16)29-25(33)21-8-5-6-12-27-21/h3-12,15-17H,2,13-14H2,1H3,(H,29,33)/t16-,17-
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University of Oslo

Curated by ChEMBL


Assay Description
Inhibition of ARTD3 (unknown origin) measured after 4 hrs in presence of NAD+ by fluorescence assay

J Med Chem 63: 6834-6846 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX
More data for this
Ligand-Target Pair
Protein mono-ADP-ribosyltransferase PARP3


(Homo sapiens (Human))		BDBM50250875
PNG
(CHEMBL4095003)
Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccc(cc2[nH]c1=O)C#N |r,wU:20.25,wD:18.20,(25.39,-29.03,;24.05,-29.8,;24.05,-31.34,;22.72,-32.11,;21.39,-31.34,;21.39,-29.8,;22.72,-29.03,;22.72,-27.49,;23.97,-26.59,;23.49,-25.13,;21.95,-25.13,;21.48,-26.59,;20.01,-27.07,;19.69,-28.57,;18.22,-29.05,;17.08,-28.02,;17.4,-26.52,;18.87,-26.04,;25.43,-27.07,;26.13,-28.44,;27.5,-27.74,;26.8,-26.37,;28.97,-28.22,;29.44,-29.68,;28.67,-31.01,;29.44,-32.35,;30.98,-32.35,;31.75,-31.01,;30.98,-29.68,;31.46,-28.22,;30.21,-27.31,;30.21,-25.77,;31.75,-33.68,;32.52,-35.01,)|
Show InChI InChI=1S/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)/t15-,16-
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University of Oslo

Curated by ChEMBL


Assay Description
Inhibition of ARTD3 (unknown origin) measured after 4 hrs in presence of NAD+ by fluorescence assay

J Med Chem 63: 6834-6846 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX
More data for this
Ligand-Target Pair
Protein mono-ADP-ribosyltransferase PARP4


(Homo sapiens (Human))		BDBM50541697
PNG
(CHEMBL4633637 | US11926614, Example 93)
Show SMILES CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccccn2)n1-c1ccccc1F |r,wU:15.18,wD:13.13,(2.31,-18.95,;3.77,-18.47,;4.92,-19.5,;6.38,-19.02,;7.54,-20.05,;9,-19.57,;9.31,-18.07,;8.17,-17.04,;6.7,-17.51,;10.77,-17.6,;11.25,-16.13,;12.79,-16.13,;13.26,-17.6,;14.73,-18.07,;15.42,-19.45,;16.8,-18.75,;16.1,-17.38,;18.26,-19.23,;19.41,-18.2,;19.09,-16.69,;20.87,-18.67,;22,-17.64,;23.47,-18.11,;23.79,-19.62,;22.65,-20.65,;21.19,-20.18,;12.02,-18.5,;12.02,-20.04,;10.68,-20.81,;10.68,-22.34,;12.02,-23.12,;13.36,-22.34,;13.35,-20.8,;14.68,-20.03,)|
Show InChI InChI=1S/C25H23FN6O2/c1-2-34-18-10-11-20(28-15-18)24-31-30-23(32(24)22-9-4-3-7-19(22)26)16-13-17(14-16)29-25(33)21-8-5-6-12-27-21/h3-12,15-17H,2,13-14H2,1H3,(H,29,33)/t16-,17-
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Oslo

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human ARTD4 (250 to 565 residues) expressed in Escherichia coli Rosetta2 (DE3) using TCEP as substrate after 2.5 ...

J Med Chem 63: 6834-6846 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX
More data for this
Ligand-Target Pair
Protein mono-ADP-ribosyltransferase PARP4


(Homo sapiens (Human))		BDBM50250875
PNG
(CHEMBL4095003)
Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccc(cc2[nH]c1=O)C#N |r,wU:20.25,wD:18.20,(25.39,-29.03,;24.05,-29.8,;24.05,-31.34,;22.72,-32.11,;21.39,-31.34,;21.39,-29.8,;22.72,-29.03,;22.72,-27.49,;23.97,-26.59,;23.49,-25.13,;21.95,-25.13,;21.48,-26.59,;20.01,-27.07,;19.69,-28.57,;18.22,-29.05,;17.08,-28.02,;17.4,-26.52,;18.87,-26.04,;25.43,-27.07,;26.13,-28.44,;27.5,-27.74,;26.8,-26.37,;28.97,-28.22,;29.44,-29.68,;28.67,-31.01,;29.44,-32.35,;30.98,-32.35,;31.75,-31.01,;30.98,-29.68,;31.46,-28.22,;30.21,-27.31,;30.21,-25.77,;31.75,-33.68,;32.52,-35.01,)|
Show InChI InChI=1S/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)/t15-,16-
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Oslo

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human ARTD4 (250 to 565 residues) expressed in Escherichia coli Rosetta2 (DE3) using TCEP as substrate after 2.5 ...

J Med Chem 63: 6834-6846 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX
More data for this
Ligand-Target Pair
Protein mono-ADP-ribosyltransferase PARP15


(Homo sapiens (Human))		BDBM50541697
PNG
(CHEMBL4633637 | US11926614, Example 93)
Show SMILES CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccccn2)n1-c1ccccc1F |r,wU:15.18,wD:13.13,(2.31,-18.95,;3.77,-18.47,;4.92,-19.5,;6.38,-19.02,;7.54,-20.05,;9,-19.57,;9.31,-18.07,;8.17,-17.04,;6.7,-17.51,;10.77,-17.6,;11.25,-16.13,;12.79,-16.13,;13.26,-17.6,;14.73,-18.07,;15.42,-19.45,;16.8,-18.75,;16.1,-17.38,;18.26,-19.23,;19.41,-18.2,;19.09,-16.69,;20.87,-18.67,;22,-17.64,;23.47,-18.11,;23.79,-19.62,;22.65,-20.65,;21.19,-20.18,;12.02,-18.5,;12.02,-20.04,;10.68,-20.81,;10.68,-22.34,;12.02,-23.12,;13.36,-22.34,;13.35,-20.8,;14.68,-20.03,)|
Show InChI InChI=1S/C25H23FN6O2/c1-2-34-18-10-11-20(28-15-18)24-31-30-23(32(24)22-9-4-3-7-19(22)26)16-13-17(14-16)29-25(33)21-8-5-6-12-27-21/h3-12,15-17H,2,13-14H2,1H3,(H,29,33)/t16-,17-
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Oslo

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human ARTD7 (482 to 678 residues) expressed in Escherichia coli Rosetta2 (DE3) using SRPK2 as substrate after 3 h...

J Med Chem 63: 6834-6846 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX
More data for this
Ligand-Target Pair
Protein mono-ADP-ribosyltransferase PARP15


(Homo sapiens (Human))		BDBM50250875
PNG
(CHEMBL4095003)
Show SMILES Clc1ccccc1-n1c(nnc1-c1ccncn1)[C@H]1C[C@@H](C1)n1c2ccc(cc2[nH]c1=O)C#N |r,wU:20.25,wD:18.20,(25.39,-29.03,;24.05,-29.8,;24.05,-31.34,;22.72,-32.11,;21.39,-31.34,;21.39,-29.8,;22.72,-29.03,;22.72,-27.49,;23.97,-26.59,;23.49,-25.13,;21.95,-25.13,;21.48,-26.59,;20.01,-27.07,;19.69,-28.57,;18.22,-29.05,;17.08,-28.02,;17.4,-26.52,;18.87,-26.04,;25.43,-27.07,;26.13,-28.44,;27.5,-27.74,;26.8,-26.37,;28.97,-28.22,;29.44,-29.68,;28.67,-31.01,;29.44,-32.35,;30.98,-32.35,;31.75,-31.01,;30.98,-29.68,;31.46,-28.22,;30.21,-27.31,;30.21,-25.77,;31.75,-33.68,;32.52,-35.01,)|
Show InChI InChI=1S/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)/t15-,16-
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Oslo

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human ARTD7 (482 to 678 residues) expressed in Escherichia coli Rosetta2 (DE3) using SRPK2 as substrate after 3 h...

J Med Chem 63: 6834-6846 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX
More data for this
Ligand-Target Pair
Protein mono-ADP-ribosyltransferase PARP14


(Homo sapiens (Human))		BDBM50541697
PNG
(CHEMBL4633637 | US11926614, Example 93)
Show SMILES CCOc1ccc(nc1)-c1nnc([C@H]2C[C@@H](C2)NC(=O)c2ccccn2)n1-c1ccccc1F |r,wU:15.18,wD:13.13,(2.31,-18.95,;3.77,-18.47,;4.92,-19.5,;6.38,-19.02,;7.54,-20.05,;9,-19.57,;9.31,-18.07,;8.17,-17.04,;6.7,-17.51,;10.77,-17.6,;11.25,-16.13,;12.79,-16.13,;13.26,-17.6,;14.73,-18.07,;15.42,-19.45,;16.8,-18.75,;16.1,-17.38,;18.26,-19.23,;19.41,-18.2,;19.09,-16.69,;20.87,-18.67,;22,-17.64,;23.47,-18.11,;23.79,-19.62,;22.65,-20.65,;21.19,-20.18,;12.02,-18.5,;12.02,-20.04,;10.68,-20.81,;10.68,-22.34,;12.02,-23.12,;13.36,-22.34,;13.35,-20.8,;14.68,-20.03,)|
Show InChI InChI=1S/C25H23FN6O2/c1-2-34-18-10-11-20(28-15-18)24-31-30-23(32(24)22-9-4-3-7-19(22)26)16-13-17(14-16)29-25(33)21-8-5-6-12-27-21/h3-12,15-17H,2,13-14H2,1H3,(H,29,33)/t16-,17-
PDB

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PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



University of Oslo

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged thioredoxin-fused human ARTD8 (1535 to 1801 residues) expressed in Escherichia coli Rosetta2 (DE3) after 21 hrs i...

J Med Chem 63: 6834-6846 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00208
BindingDB Entry DOI: 10.7270/Q2RR22SX
More data for this
Ligand-Target Pair
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