BindingDB

null

SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1

InChI Key InChIKey=FDLYAMZZIXQODN-UHFFFAOYSA-N

PDB links: 7 PDB IDs match this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 27566

Protein mono-ADP-ribosyltransferase PARP6(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL

BDBM27566(4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...)copy SMILEScopy InChI

IC50: 1.80E+3nMAssay Description:Inhibition of full length human PARP6 expressed in a Baculovirus infected Sf9 insect cells using activated DNA as substrate after 1 hr by streptavidi...More data for this Ligand-Target Pair

KEGG
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BindingDB Entry DOI: 10.7270/Q2WH2T0JPubMed

Poly [ADP-ribose] polymerase 1(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL

BDBM27566(4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...)copy SMILEScopy InChI

IC50: 1nMAssay Description:Inhibition of full length human PARP1 expressed in Baculovirus infected Sf9 insect cells using activated DNA as substrate after 1 hr by streptavidin-...More data for this Ligand-Target Pair

PDB MMDB
UniProtKB/SwissProt
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BindingDB Entry DOI: 10.7270/Q2WH2T0JPubMed PDB

3D Structure (crystal)

Poly [ADP-ribose] polymerase 2(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL

BDBM27566(4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...)copy SMILEScopy InChI

IC50: 3nMAssay Description:Inhibition of human PARP2 (2 to 583 residues) expressed in Baculovirus infected Sf9 insect cells using activated DNA as substrate after 1 hr by strep...More data for this Ligand-Target Pair

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BindingDB Entry DOI: 10.7270/Q2WH2T0JPubMed PDB

3D Structure (crystal)

Protein mono-ADP-ribosyltransferase PARP3(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL

BDBM27566(4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...)copy SMILEScopy InChI

IC50: 46nMAssay Description:Inhibition of PARP3 (unknown origin) using activated DNA as substrate after 1 hr by streptavidin-horseradish peroxidase-based luminescence assayMore data for this Ligand-Target Pair

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BindingDB Entry DOI: 10.7270/Q2WH2T0JPubMed

Poly [ADP-ribose] polymerase tankyrase-1/tankyrase-2(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL

BDBM27566(4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...)copy SMILEScopy InChI

IC50: 3.00E+3nMAssay Description:Inhibition of TNSK1/2-activated Wnt pathway in human DLD-1 TOPFlash/EF1a Renilla reporter cells after 24 hrs by Steady-Glo Luciferase assayMore data for this Ligand-Target Pair

PDB KEGG
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BindingDB Entry DOI: 10.7270/Q2WH2T0JPubMed PDB

3D Structure (crystal)

Poly [ADP-ribose] polymerase tankyrase-1(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL

BDBM27566(4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...)copy SMILEScopy InChI

IC50: 1.90E+3nMAssay Description:Inhibition of human TNKS1 (1001 to 1327 residues) expressed in Baculovirus infected Sf9 insect cells using activated DNA as substrate after 1 hr by s...More data for this Ligand-Target Pair

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BindingDB Entry DOI: 10.7270/Q2WH2T0JPubMed PDB

3D Structure (crystal)

Poly [ADP-ribose] polymerase tankyrase-2(Homo sapiens (Human))
AstraZeneca

Curated by ChEMBL

BDBM27566(4-({3-[(4-cyclopropanecarbonylpiperazin-1-yl)carbo...)copy SMILEScopy InChI

IC50: 1.70E+3nMAssay Description:Inhibition of human TNKS2 (667 to 1166 residues) expressed in Baculovirus infected Sf9 insect cells using activated DNA as substrate after 1 hr by st...More data for this Ligand-Target Pair

PDB
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BindingDB Entry DOI: 10.7270/Q2WH2T0JPubMed PDB

3D Structure (crystal)

Targets 14 ▿
- Poly [ADP-ribose] polymerase 1 85
- Poly [ADP-ribose] polymerase 2 28
- Poly [ADP-ribose] polymerase tankyrase-1 9
- Poly [ADP-ribose] polymerase tankyrase-2 6
- Protein mono-ADP-ribosyltransferase PARP10 5
- Protein mono-ADP-ribosyltransferase PARP3 4
- Protein mono-ADP-ribosyltransferase PARP4 3
- Protein mono-ADP-ribosyltransferase PARP16 3
- Protein mono-ADP-ribosyltransferase PARP12 2
- Protein mono-ADP-ribosyltransferase PARP15 2
- Protein mono-ADP-ribosyltransferase PARP3 [R100H] 1
- Protein mono-ADP-ribosyltransferase PARP8 1
- Poly [ADP-ribose] polymerase tankyrase-1/tankyrase-2 1
- Protein mono-ADP-ribosyltransferase PARP6 1
- ...
Publications 34 ▿
- J Med Chem 60: 1262-1271 (2017) 26
- US Patent US9255106 (2016) 9
- Bioorg Med Chem Lett 25: 5743-7 (2015) 7
- Bioorg Med Chem 27: 3979-3997 (2019) 4
- J Med Chem 62: 5330-5357 (2019) 4
- J Med Chem 58: 8683-93 (2015) 3
- J Med Chem 61: 5367-5379 (2018) 3
- J Med Chem 51: 6581-91 (2008) 3
- Bioorg Med Chem Lett 23: 4501-5 (2013) 3
- Bioorg Med Chem 22: 1089-103 (2014) 2
- J Med Chem 58: 6875-98 (2015) 2
- J Med Chem 63: 122-139 (2020) 2
- Eur J Med Chem 145: 389-403 (2018) 2
- J Med Chem 59: 335-57 (2016) 2
- Bioorg Med Chem 25: 4100-4109 (2017) 2
- Bioorg Med Chem 25: 4045-4054 (2017) 2
- J Med Chem 56: 2885-903 (2013) 1
- Eur J Med Chem 138: 514-531 (2017) 1
- Cell Chem Biol 23: 1490-1503 (2016) 1
- Bioorg Med Chem Lett 29: 1904-1908 (2019) 1
- J Med Chem 57: 5579-601 (2014) 1
- J Med Chem 58: 3302-14 (2015) 1
- Bioorg Med Chem Lett 24: 3739-43 (2014) 1
- Bioorg Med Chem Lett 24: 462-6 (2014) 1
- US Patent US9187430 (2015) 1
- Bioorg Med Chem Lett 24: 2669-73 (2014) 1
- Eur J Med Chem 182: (2019) 1
- US Patent US10597399 (2020) 1
- US Patent US10174023 (2019) 1
- Eur J Med Chem 138: 1135-1146 (2017) 1
- Eur J Med Chem 132: 26-41 (2017) 1
- Bioorg Med Chem Lett 30: (2020) 1
- Bioorg Med Chem Lett 26: 4127-32 (2016) 1
- J Med Chem 57: 2292-302 (2014) 1
Institutions 30 ▿
- [Health& Science University ] 26
- [Shanghai Institute of Materia Medica, Chinese Academy of Sciences] 10
- [AstraZeneca] 7
- [St. John's University] 5
- [Chinese Academy of Sciences, Y. B. Chavan College of Pharmacy] 4
- [Chinese Academy of Sciences, Y. B. Chavan College of Pharmacy] 4
- [Takeda California, University of Pennsylvania, University of Glasgow, KuDOS Pharmaceuticals Ltd.] 3
- [Takeda California, University of Pennsylvania, University of Glasgow, KuDOS Pharmaceuticals Ltd.] 3
- [Takeda California, University of Pennsylvania, University of Glasgow, KuDOS Pharmaceuticals Ltd.] 3
- [Takeda California, University of Pennsylvania, University of Glasgow, KuDOS Pharmaceuticals Ltd.] 3
- [TBA, Beijing Key Laboratory of Active Substance Discovery and Druggability Evaluation, Institute of Materia Medica, Chinese Academy of Medical Sciences& Peking Union Medical College, Beijing 100050, C, Nerviano Medical Sciences Srl, BioMarin Pharmaceutical Inc., Universit£ di Milano, Department of Chemistry, Tsinghua University, Beijing 100084, PR China; The Ministry-Province Jointly Constructed Base for State Key Lab-Shenzhen Key Laboratory of Chemical Biology, The Graduate Scho] 2
- [TBA, Beijing Key Laboratory of Active Substance Discovery and Druggability Evaluation, Institute of Materia Medica, Chinese Academy of Medical Sciences& Peking Union Medical College, Beijing 100050, C, Nerviano Medical Sciences Srl, BioMarin Pharmaceutical Inc., Universit£ di Milano, Department of Chemistry, Tsinghua University, Beijing 100084, PR China; The Ministry-Province Jointly Constructed Base for State Key Lab-Shenzhen Key Laboratory of Chemical Biology, The Graduate Scho] 2
- [TBA, Beijing Key Laboratory of Active Substance Discovery and Druggability Evaluation, Institute of Materia Medica, Chinese Academy of Medical Sciences& Peking Union Medical College, Beijing 100050, C, Nerviano Medical Sciences Srl, BioMarin Pharmaceutical Inc., Universit£ di Milano, Department of Chemistry, Tsinghua University, Beijing 100084, PR China; The Ministry-Province Jointly Constructed Base for State Key Lab-Shenzhen Key Laboratory of Chemical Biology, The Graduate Scho] 2
- [TBA, Beijing Key Laboratory of Active Substance Discovery and Druggability Evaluation, Institute of Materia Medica, Chinese Academy of Medical Sciences& Peking Union Medical College, Beijing 100050, C, Nerviano Medical Sciences Srl, BioMarin Pharmaceutical Inc., Universit£ di Milano, Department of Chemistry, Tsinghua University, Beijing 100084, PR China; The Ministry-Province Jointly Constructed Base for State Key Lab-Shenzhen Key Laboratory of Chemical Biology, The Graduate Scho] 2
- [TBA, Beijing Key Laboratory of Active Substance Discovery and Druggability Evaluation, Institute of Materia Medica, Chinese Academy of Medical Sciences& Peking Union Medical College, Beijing 100050, C, Nerviano Medical Sciences Srl, BioMarin Pharmaceutical Inc., Universit£ di Milano, Department of Chemistry, Tsinghua University, Beijing 100084, PR China; The Ministry-Province Jointly Constructed Base for State Key Lab-Shenzhen Key Laboratory of Chemical Biology, The Graduate Scho] 2
- [TBA, Beijing Key Laboratory of Active Substance Discovery and Druggability Evaluation, Institute of Materia Medica, Chinese Academy of Medical Sciences& Peking Union Medical College, Beijing 100050, C, Nerviano Medical Sciences Srl, BioMarin Pharmaceutical Inc., Universit£ di Milano, Department of Chemistry, Tsinghua University, Beijing 100084, PR China; The Ministry-Province Jointly Constructed Base for State Key Lab-Shenzhen Key Laboratory of Chemical Biology, The Graduate Scho] 2
- [Beijing Institute of Pharmacology and Toxicology, Frederick National Laboratory for Cancer Research, China Pharmaceutical University, Hefei University of Technology, East China University of Science and Technology, SHANGHAI HUILUN LIFE SCIENCE & TECHNOLOGY CO., LTD, Chinese Academy of Medical Sciences& Peking Union Medical College, Suez Canal University, North China Pharmaceutical Group Corporation, Tsinghua University, CHENGDU DI'AO PHARMACEUTICAL GROUP CO., LTD., Istituto di Ricerche di Biologia Molecolare, R&D Sigma-Tau Industrie Farmaceutiche Riunite S.p.A., H. Lee Moffitt Cancer Center & Research Institute] 1
- [Beijing Institute of Pharmacology and Toxicology, Frederick National Laboratory for Cancer Research, China Pharmaceutical University, Hefei University of Technology, East China University of Science and Technology, SHANGHAI HUILUN LIFE SCIENCE & TECHNOLOGY CO., LTD, Chinese Academy of Medical Sciences& Peking Union Medical College, Suez Canal University, North China Pharmaceutical Group Corporation, Tsinghua University, CHENGDU DI'AO PHARMACEUTICAL GROUP CO., LTD., Istituto di Ricerche di Biologia Molecolare, R&D Sigma-Tau Industrie Farmaceutiche Riunite S.p.A., H. Lee Moffitt Cancer Center & Research Institute] 1
- [Beijing Institute of Pharmacology and Toxicology, Frederick National Laboratory for Cancer Research, China Pharmaceutical University, Hefei University of Technology, East China University of Science and Technology, SHANGHAI HUILUN LIFE SCIENCE & TECHNOLOGY CO., LTD, Chinese Academy of Medical Sciences& Peking Union Medical College, Suez Canal University, North China Pharmaceutical Group Corporation, Tsinghua University, CHENGDU DI'AO PHARMACEUTICAL GROUP CO., LTD., Istituto di Ricerche di Biologia Molecolare, R&D Sigma-Tau Industrie Farmaceutiche Riunite S.p.A., H. Lee Moffitt Cancer Center & Research Institute] 1
- [Beijing Institute of Pharmacology and Toxicology, Frederick National Laboratory for Cancer Research, China Pharmaceutical University, Hefei University of Technology, East China University of Science and Technology, SHANGHAI HUILUN LIFE SCIENCE & TECHNOLOGY CO., LTD, Chinese Academy of Medical Sciences& Peking Union Medical College, Suez Canal University, North China Pharmaceutical Group Corporation, Tsinghua University, CHENGDU DI'AO PHARMACEUTICAL GROUP CO., LTD., Istituto di Ricerche di Biologia Molecolare, R&D Sigma-Tau Industrie Farmaceutiche Riunite S.p.A., H. Lee Moffitt Cancer Center & Research Institute] 1
- [Beijing Institute of Pharmacology and Toxicology, Frederick National Laboratory for Cancer Research, China Pharmaceutical University, Hefei University of Technology, East China University of Science and Technology, SHANGHAI HUILUN LIFE SCIENCE & TECHNOLOGY CO., LTD, Chinese Academy of Medical Sciences& Peking Union Medical College, Suez Canal University, North China Pharmaceutical Group Corporation, Tsinghua University, CHENGDU DI'AO PHARMACEUTICAL GROUP CO., LTD., Istituto di Ricerche di Biologia Molecolare, R&D Sigma-Tau Industrie Farmaceutiche Riunite S.p.A., H. Lee Moffitt Cancer Center & Research Institute] 1
- [Beijing Institute of Pharmacology and Toxicology, Frederick National Laboratory for Cancer Research, China Pharmaceutical University, Hefei University of Technology, East China University of Science and Technology, SHANGHAI HUILUN LIFE SCIENCE & TECHNOLOGY CO., LTD, Chinese Academy of Medical Sciences& Peking Union Medical College, Suez Canal University, North China Pharmaceutical Group Corporation, Tsinghua University, CHENGDU DI'AO PHARMACEUTICAL GROUP CO., LTD., Istituto di Ricerche di Biologia Molecolare, R&D Sigma-Tau Industrie Farmaceutiche Riunite S.p.A., H. Lee Moffitt Cancer Center & Research Institute] 1
- [Beijing Institute of Pharmacology and Toxicology, Frederick National Laboratory for Cancer Research, China Pharmaceutical University, Hefei University of Technology, East China University of Science and Technology, SHANGHAI HUILUN LIFE SCIENCE & TECHNOLOGY CO., LTD, Chinese Academy of Medical Sciences& Peking Union Medical College, Suez Canal University, North China Pharmaceutical Group Corporation, Tsinghua University, CHENGDU DI'AO PHARMACEUTICAL GROUP CO., LTD., Istituto di Ricerche di Biologia Molecolare, R&D Sigma-Tau Industrie Farmaceutiche Riunite S.p.A., H. Lee Moffitt Cancer Center & Research Institute] 1
- [Beijing Institute of Pharmacology and Toxicology, Frederick National Laboratory for Cancer Research, China Pharmaceutical University, Hefei University of Technology, East China University of Science and Technology, SHANGHAI HUILUN LIFE SCIENCE & TECHNOLOGY CO., LTD, Chinese Academy of Medical Sciences& Peking Union Medical College, Suez Canal University, North China Pharmaceutical Group Corporation, Tsinghua University, CHENGDU DI'AO PHARMACEUTICAL GROUP CO., LTD., Istituto di Ricerche di Biologia Molecolare, R&D Sigma-Tau Industrie Farmaceutiche Riunite S.p.A., H. Lee Moffitt Cancer Center & Research Institute] 1
- [Beijing Institute of Pharmacology and Toxicology, Frederick National Laboratory for Cancer Research, China Pharmaceutical University, Hefei University of Technology, East China University of Science and Technology, SHANGHAI HUILUN LIFE SCIENCE & TECHNOLOGY CO., LTD, Chinese Academy of Medical Sciences& Peking Union Medical College, Suez Canal University, North China Pharmaceutical Group Corporation, Tsinghua University, CHENGDU DI'AO PHARMACEUTICAL GROUP CO., LTD., Istituto di Ricerche di Biologia Molecolare, R&D Sigma-Tau Industrie Farmaceutiche Riunite S.p.A., H. Lee Moffitt Cancer Center & Research Institute] 1
- [Beijing Institute of Pharmacology and Toxicology, Frederick National Laboratory for Cancer Research, China Pharmaceutical University, Hefei University of Technology, East China University of Science and Technology, SHANGHAI HUILUN LIFE SCIENCE & TECHNOLOGY CO., LTD, Chinese Academy of Medical Sciences& Peking Union Medical College, Suez Canal University, North China Pharmaceutical Group Corporation, Tsinghua University, CHENGDU DI'AO PHARMACEUTICAL GROUP CO., LTD., Istituto di Ricerche di Biologia Molecolare, R&D Sigma-Tau Industrie Farmaceutiche Riunite S.p.A., H. Lee Moffitt Cancer Center & Research Institute] 1
- [Beijing Institute of Pharmacology and Toxicology, Frederick National Laboratory for Cancer Research, China Pharmaceutical University, Hefei University of Technology, East China University of Science and Technology, SHANGHAI HUILUN LIFE SCIENCE & TECHNOLOGY CO., LTD, Chinese Academy of Medical Sciences& Peking Union Medical College, Suez Canal University, North China Pharmaceutical Group Corporation, Tsinghua University, CHENGDU DI'AO PHARMACEUTICAL GROUP CO., LTD., Istituto di Ricerche di Biologia Molecolare, R&D Sigma-Tau Industrie Farmaceutiche Riunite S.p.A., H. Lee Moffitt Cancer Center & Research Institute] 1
- [Beijing Institute of Pharmacology and Toxicology, Frederick National Laboratory for Cancer Research, China Pharmaceutical University, Hefei University of Technology, East China University of Science and Technology, SHANGHAI HUILUN LIFE SCIENCE & TECHNOLOGY CO., LTD, Chinese Academy of Medical Sciences& Peking Union Medical College, Suez Canal University, North China Pharmaceutical Group Corporation, Tsinghua University, CHENGDU DI'AO PHARMACEUTICAL GROUP CO., LTD., Istituto di Ricerche di Biologia Molecolare, R&D Sigma-Tau Industrie Farmaceutiche Riunite S.p.A., H. Lee Moffitt Cancer Center & Research Institute] 1
- [Beijing Institute of Pharmacology and Toxicology, Frederick National Laboratory for Cancer Research, China Pharmaceutical University, Hefei University of Technology, East China University of Science and Technology, SHANGHAI HUILUN LIFE SCIENCE & TECHNOLOGY CO., LTD, Chinese Academy of Medical Sciences& Peking Union Medical College, Suez Canal University, North China Pharmaceutical Group Corporation, Tsinghua University, CHENGDU DI'AO PHARMACEUTICAL GROUP CO., LTD., Istituto di Ricerche di Biologia Molecolare, R&D Sigma-Tau Industrie Farmaceutiche Riunite S.p.A., H. Lee Moffitt Cancer Center & Research Institute] 1
- [Beijing Institute of Pharmacology and Toxicology, Frederick National Laboratory for Cancer Research, China Pharmaceutical University, Hefei University of Technology, East China University of Science and Technology, SHANGHAI HUILUN LIFE SCIENCE & TECHNOLOGY CO., LTD, Chinese Academy of Medical Sciences& Peking Union Medical College, Suez Canal University, North China Pharmaceutical Group Corporation, Tsinghua University, CHENGDU DI'AO PHARMACEUTICAL GROUP CO., LTD., Istituto di Ricerche di Biologia Molecolare, R&D Sigma-Tau Industrie Farmaceutiche Riunite S.p.A., H. Lee Moffitt Cancer Center & Research Institute] 1
Affinity: 0.10 to 7.0E+4 nM▿
- IC50 133
- Kd 12
- EC50 6
- Affinity ≤ nM
Xtal structures: 1
Docked structures: 0
Catalog Cmpds: 1