BDBM431646 5-[[(2S)-1-(3-Oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1- yl]propoxy)propan-2-yl]amino]-4-(trifluoromethyl)-2,3-dihydropyridazin-3-one::US10550105, Example 561::US10550105, Example 661::US10870641, Example 661::US11014913, Example 661::US20240158406, Comparative Example::US20240294509, Compound RBN-2397

SMILES C[C@@H](COCCC(=O)N1CCN(CC1)c2ncc(cn2)C(F)(F)F)NC3=C(C(=O)NN=C3)C(F)(F)F

InChI Key InChIKey=UQZCQKXJAXKZQH-UHFFFAOYSA-N

Data  41 IC50  1 Kd

PDB links: 1 PDB ID matches this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 42 hits for monomerid = 431646   

TargetPoly [ADP-ribose] polymerase 1(Human)
China Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM431646(5-[[(2S)-1-(3-Oxo-3-[4-[5-(trifluoromethyl)pyrimid...)
Affinity DataIC50: 29nMAssay Description:Inhibition of human recombinant N-terminal GST-tagged PARP1 (2 to 1014 end residues) incubated for 1 hr by ELISA assayMore data for this Ligand-Target Pair
In Depth
Date in BDB:
12/13/2024
Entry Details
PubMed
TargetProtein mono-ADP-ribosyltransferase TIPARP(Human)
University of Perugia

Curated by ChEMBL
LigandPNGBDBM431646(5-[[(2S)-1-(3-Oxo-3-[4-[5-(trifluoromethyl)pyrimid...)
Affinity DataKd:  0.220nMAssay Description:Binding affinity to PARP7 (unknown origin) assessed as dissociation constantMore data for this Ligand-Target Pair
In Depth
Date in BDB:
6/21/2023
Entry Details
PubMed
TargetProtein mono-ADP-ribosyltransferase TIPARP(Human)
University of Perugia

Curated by ChEMBL
LigandPNGBDBM431646(5-[[(2S)-1-(3-Oxo-3-[4-[5-(trifluoromethyl)pyrimid...)
Affinity DataIC50: 3nMAssay Description:Inhibition of PARP7 (unknown origin)More data for this Ligand-Target Pair
In Depth
Date in BDB:
12/20/2024
Entry Details
PubMed
TargetProtein mono-ADP-ribosyltransferase TIPARP(Human)
University of Perugia

Curated by ChEMBL
LigandPNGBDBM431646(5-[[(2S)-1-(3-Oxo-3-[4-[5-(trifluoromethyl)pyrimid...)
Affinity DataIC50: 8nMAssay Description:Inhibition of human recombinant N-terminal FLAG-tagged PARP7 (400 to 657(end) residues) expressed in Sf9 cellsMore data for this Ligand-Target Pair
In Depth
Date in BDB:
12/20/2024
Entry Details
PubMed
TargetPoly [ADP-ribose] polymerase 1(Human)
China Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM431646(5-[[(2S)-1-(3-Oxo-3-[4-[5-(trifluoromethyl)pyrimid...)
Affinity DataIC50: 20nMAssay Description:This assay adopted PARP1, TNKS1, TNKS2, PARP7 and PARP14 chemiluminescence detection kits (BPS, Cat No. 80551/80552/80573/80578/79729/80568) for enzy...More data for this Ligand-Target Pair
In Depth
Date in BDB:
8/19/2024
Entry Details
Go to US Patent

TargetPoly [ADP-ribose] polymerase tankyrase-1(Human)
Chengdu Baiyu Pharmaceutical Co.

US Patent
LigandPNGBDBM431646(5-[[(2S)-1-(3-Oxo-3-[4-[5-(trifluoromethyl)pyrimid...)
Affinity DataIC50: 1.00E+4nMAssay Description:This assay adopted PARP1, TNKS1, TNKS2, PARP7 and PARP14 chemiluminescence detection kits (BPS, Cat No. 80551/80552/80573/80578/79729/80568) for enzy...More data for this Ligand-Target Pair
In Depth
Date in BDB:
8/19/2024
Entry Details
Go to US Patent

TargetProtein mono-ADP-ribosyltransferase TIPARP(Human)
University of Perugia

Curated by ChEMBL
LigandPNGBDBM431646(5-[[(2S)-1-(3-Oxo-3-[4-[5-(trifluoromethyl)pyrimid...)
Affinity DataIC50: 4.60nMAssay Description:(1) Pre-coating: Add 100 μL of a PBS buffer (10 mM NaH2PO4, 10 mM Na2HPO4, 150 mM NaCl, pH 7.4) containing 20 g/mL of histone to each well of a ...More data for this Ligand-Target Pair
In Depth
Date in BDB:
12/21/2024
Entry Details
Go to US Patent

TargetPoly [ADP-ribose] polymerase 1(Human)
China Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM431646(5-[[(2S)-1-(3-Oxo-3-[4-[5-(trifluoromethyl)pyrimid...)
Affinity DataIC50: 122nMAssay Description:(1) Pre-coating: Add 100 μL of a PBS buffer (10 mM NaH2PO4, 10 mM Na2HPO4, 150 mM NaCl, pH 7.4) containing 20 g/mL of histone to each well of a ...More data for this Ligand-Target Pair
In Depth
Date in BDB:
12/21/2024
Entry Details
Go to US Patent

TargetPoly [ADP-ribose] polymerase tankyrase-2(Human)
Chengdu Baiyu Pharmaceutical Co.

US Patent
LigandPNGBDBM431646(5-[[(2S)-1-(3-Oxo-3-[4-[5-(trifluoromethyl)pyrimid...)
Affinity DataIC50: 3.90E+3nMAssay Description:This assay adopted PARP1, TNKS1, TNKS2, PARP7 and PARP14 chemiluminescence detection kits (BPS, Cat No. 80551/80552/80573/80578/79729/80568) for enzy...More data for this Ligand-Target Pair
In Depth
Date in BDB:
8/19/2024
Entry Details
Go to US Patent

TargetProtein mono-ADP-ribosyltransferase PARP14(Human)
Chengdu Baiyu Pharmaceutical Co.

US Patent
LigandPNGBDBM431646(5-[[(2S)-1-(3-Oxo-3-[4-[5-(trifluoromethyl)pyrimid...)
Affinity DataIC50: 1.00E+4nMAssay Description:This assay adopted PARP1, TNKS1, TNKS2, PARP7 and PARP14 chemiluminescence detection kits (BPS, Cat No. 80551/80552/80573/80578/79729/80568) for enzy...More data for this Ligand-Target Pair
In Depth
Date in BDB:
8/19/2024
Entry Details
Go to US Patent

TargetProtein mono-ADP-ribosyltransferase TIPARP(Human)
University of Perugia

Curated by ChEMBL
LigandPNGBDBM431646(5-[[(2S)-1-(3-Oxo-3-[4-[5-(trifluoromethyl)pyrimid...)
Affinity DataIC50: 5nMAssay Description:Inhibition of human recombinant N-terminal FLAG tagged PARP7 (400 to 657 end residues) incubated for 1 hr by ELISA assayMore data for this Ligand-Target Pair
In Depth
Date in BDB:
12/13/2024
Entry Details
PubMed
TargetProtein mono-ADP-ribosyltransferase PARP16(Human)
University of Perugia

Curated by ChEMBL
LigandPNGBDBM431646(5-[[(2S)-1-(3-Oxo-3-[4-[5-(trifluoromethyl)pyrimid...)
Affinity DataIC50: 2.50E+4nMAssay Description:Inhibition of PARP16 (unknown origin)More data for this Ligand-Target Pair
In Depth
Date in BDB:
6/21/2023
Entry Details
PubMed
TargetPoly [ADP-ribose] polymerase 2(Human)
China Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM431646(5-[[(2S)-1-(3-Oxo-3-[4-[5-(trifluoromethyl)pyrimid...)
Affinity DataIC50: 17nMAssay Description:Inhibition of human recombinant N-terminal GST-tagged PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells expression system incubat...More data for this Ligand-Target Pair
In Depth
Date in BDB:
12/13/2024
Entry Details
PubMed
TargetPoly [ADP-ribose] polymerase tankyrase-1(Human)
Chengdu Baiyu Pharmaceutical Co.

US Patent
LigandPNGBDBM431646(5-[[(2S)-1-(3-Oxo-3-[4-[5-(trifluoromethyl)pyrimid...)
Affinity DataIC50: 5.00E+3nMAssay Description:Inhibition of human recombinant N-terminal GST-tagged PARP5a (1001 to 1327 end residues) expressed in baculovirus infected Sf9 cells expression syste...More data for this Ligand-Target Pair
In Depth
Date in BDB:
12/13/2024
Entry Details
PubMed
TargetPoly [ADP-ribose] polymerase tankyrase-2(Human)
Chengdu Baiyu Pharmaceutical Co.

US Patent
LigandPNGBDBM431646(5-[[(2S)-1-(3-Oxo-3-[4-[5-(trifluoromethyl)pyrimid...)
Affinity DataIC50: 3.45E+3nMAssay Description:Inhibition of human recombinant N-terminal GST-tagged PARP5b (667 to 1166 end residues) expressed in baculovirus infected Sf9 cells expression system...More data for this Ligand-Target Pair
In Depth
Date in BDB:
12/13/2024
Entry Details
PubMed
TargetProtein mono-ADP-ribosyltransferase TIPARP(Human)
University of Perugia

Curated by ChEMBL
LigandPNGBDBM431646(5-[[(2S)-1-(3-Oxo-3-[4-[5-(trifluoromethyl)pyrimid...)
Affinity DataIC50: 5nMAssay Description:Inhibition of human recombinant N-terminal FLAG-tagged PARP7 (400 to 657 end residues) incubated for 1 hr by ELISA assayMore data for this Ligand-Target Pair
In Depth
Date in BDB:
12/13/2024
Entry Details
PubMed
TargetProtein mono-ADP-ribosyltransferase PARP10(Human)
China Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM431646(5-[[(2S)-1-(3-Oxo-3-[4-[5-(trifluoromethyl)pyrimid...)
Affinity DataIC50: 5.00E+3nMAssay Description:Inhibition of human recombinant N-terminal FLAG-tagged / C-terminal Strep-tagged PARP10 (805 to 1025 end residues) expressed in baculovirus infected ...More data for this Ligand-Target Pair
In Depth
Date in BDB:
12/13/2024
Entry Details
PubMed
TargetProtein mono-ADP-ribosyltransferase PARP11(Human)
China Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM431646(5-[[(2S)-1-(3-Oxo-3-[4-[5-(trifluoromethyl)pyrimid...)
Affinity DataIC50: 2.28E+3nMAssay Description:Inhibition of human recombinant N-terminal GST-tagged / C-terminal His-tagged PARP11 (8 to 338 end residues) expressed in baculovirus infected Sf9 ce...More data for this Ligand-Target Pair
In Depth
Date in BDB:
12/13/2024
Entry Details
PubMed
TargetProtein mono-ADP-ribosyltransferase PARP12(Human)
China Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM431646(5-[[(2S)-1-(3-Oxo-3-[4-[5-(trifluoromethyl)pyrimid...)
Affinity DataIC50: 26nMAssay Description:Inhibition of human recombinant N-terminal GST-tagged PARP12 (500 to 701 end residues) expressed in baculovirus infected Sf9 cells expression system ...More data for this Ligand-Target Pair
In Depth
Date in BDB:
12/13/2024
Entry Details
PubMedPDB3D3D Structure (crystal)
TargetProtein mono-ADP-ribosyltransferase PARP14(Human)
Chengdu Baiyu Pharmaceutical Co.

US Patent
LigandPNGBDBM431646(5-[[(2S)-1-(3-Oxo-3-[4-[5-(trifluoromethyl)pyrimid...)
Affinity DataIC50: 5.00E+3nMAssay Description:Inhibition of human recombinant N-terminal 6his-tagged / GST-tagged PARP14 (1470 to 1801 end residues) expressed in baculovirus infected Sf9 cells ex...More data for this Ligand-Target Pair
In Depth
Date in BDB:
12/13/2024
Entry Details
PubMed
TargetProtein mono-ADP-ribosyltransferase TIPARP(Human)
University of Perugia

Curated by ChEMBL
LigandPNGBDBM431646(5-[[(2S)-1-(3-Oxo-3-[4-[5-(trifluoromethyl)pyrimid...)
Affinity DataIC50: 3nMAssay Description:Inhibition of PARP7 (unknown origin) incubated for 30 mins by TR-FRET assayMore data for this Ligand-Target Pair
In Depth
Date in BDB:
12/13/2024
Entry Details Article
PubMed
TargetPoly [ADP-ribose] polymerase 2(Human)
China Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM431646(5-[[(2S)-1-(3-Oxo-3-[4-[5-(trifluoromethyl)pyrimid...)
Affinity DataIC50: 17nMAssay Description:Inhibition of PARP2 (unknown origin)More data for this Ligand-Target Pair
In Depth
Date in BDB:
6/21/2023
Entry Details
PubMed
TargetProtein mono-ADP-ribosyltransferase TIPARP(Human)
University of Perugia

Curated by ChEMBL
LigandPNGBDBM431646(5-[[(2S)-1-(3-Oxo-3-[4-[5-(trifluoromethyl)pyrimid...)
Affinity DataIC50: 100nMAssay Description:Displacement of Probe A, a biotinylated probe binding to the TIPARP active site, was measured using a time-resolved fluorescence energy transfer (TR-...More data for this Ligand-Target Pair
In Depth
Date in BDB:
11/20/2020
Entry Details
Go to US Patent

TargetProtein mono-ADP-ribosyltransferase TIPARP(Human)
University of Perugia

Curated by ChEMBL
LigandPNGBDBM431646(5-[[(2S)-1-(3-Oxo-3-[4-[5-(trifluoromethyl)pyrimid...)
Affinity DataIC50: 100nMAssay Description:Displacement of Probe A, a biotinylated probe binding to the TIPARP active site, was measured using a time-resolved fluorescence energy transfer (TR-...More data for this Ligand-Target Pair
In Depth
Date in BDB:
7/26/2021
Entry Details
Go to US Patent

TargetProtein mono-ADP-ribosyltransferase TIPARP(Human)
University of Perugia

Curated by ChEMBL
LigandPNGBDBM431646(5-[[(2S)-1-(3-Oxo-3-[4-[5-(trifluoromethyl)pyrimid...)
Affinity DataIC50: 100nMAssay Description:Displacement of Probe A, a biotinylated probe binding to the TIPARP active site, was measured using a time-resolved fluorescence energy transfer (TR-...More data for this Ligand-Target Pair
In Depth
Date in BDB:
7/26/2021
Entry Details
Go to US Patent

TargetProtein mono-ADP-ribosyltransferase TIPARP(Human)
University of Perugia

Curated by ChEMBL
LigandPNGBDBM431646(5-[[(2S)-1-(3-Oxo-3-[4-[5-(trifluoromethyl)pyrimid...)
Affinity DataIC50: 100nMAssay Description:Displacement of Probe A, a biotinylated probe binding to the TIPARP active site, was measured using a time-resolved fluorescence energy transfer (TR-...More data for this Ligand-Target Pair
In Depth
Date in BDB:
11/22/2021
Entry Details
Go to US Patent

TargetProtein mono-ADP-ribosyltransferase TIPARP(Human)
University of Perugia

Curated by ChEMBL
LigandPNGBDBM431646(5-[[(2S)-1-(3-Oxo-3-[4-[5-(trifluoromethyl)pyrimid...)
Affinity DataIC50: 100nMAssay Description:Displacement of Probe A, a biotinylated probe binding to the TIPARP active site, was measured using a time-resolved fluorescence energy transfer (TR-...More data for this Ligand-Target Pair
In Depth
Date in BDB:
11/22/2021
Entry Details
Go to US Patent

TargetProtein mono-ADP-ribosyltransferase TIPARP(Human)
University of Perugia

Curated by ChEMBL
LigandPNGBDBM431646(5-[[(2S)-1-(3-Oxo-3-[4-[5-(trifluoromethyl)pyrimid...)
Affinity DataIC50: 3nMAssay Description:Displacement of fluorescent labeled RBN011198 from human NanoLuc-tagged full-length PARP7 expressed in HEK293T cells using NanoGlo substrate incubate...More data for this Ligand-Target Pair
In Depth
Date in BDB:
6/21/2023
Entry Details
PubMed
TargetProtein mono-ADP-ribosyltransferase PARP10(Human)
China Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM431646(5-[[(2S)-1-(3-Oxo-3-[4-[5-(trifluoromethyl)pyrimid...)
Affinity DataIC50: 5.00E+4nMAssay Description:Inhibition of PARP10 (unknown origin)More data for this Ligand-Target Pair
In Depth
Date in BDB:
6/21/2023
Entry Details
PubMed
TargetProtein mono-ADP-ribosyltransferase PARP14(Human)
Chengdu Baiyu Pharmaceutical Co.

US Patent
LigandPNGBDBM431646(5-[[(2S)-1-(3-Oxo-3-[4-[5-(trifluoromethyl)pyrimid...)
Affinity DataIC50: 2.30E+3nMAssay Description:Inhibition of PARP14 (unknown origin)More data for this Ligand-Target Pair
In Depth
Date in BDB:
6/21/2023
Entry Details
PubMed
TargetProtein mono-ADP-ribosyltransferase PARP11(Human)
China Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM431646(5-[[(2S)-1-(3-Oxo-3-[4-[5-(trifluoromethyl)pyrimid...)
Affinity DataIC50: 5.00E+4nMAssay Description:Inhibition of PARP11 (unknown origin)More data for this Ligand-Target Pair
In Depth
Date in BDB:
6/21/2023
Entry Details
PubMed
TargetPoly [ADP-ribose] polymerase 1(Human)
China Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM431646(5-[[(2S)-1-(3-Oxo-3-[4-[5-(trifluoromethyl)pyrimid...)
Affinity DataIC50: 37nMAssay Description:Inhibition of PARP1 (unknown origin)More data for this Ligand-Target Pair
In Depth
Date in BDB:
6/21/2023
Entry Details
PubMed
TargetProtein mono-ADP-ribosyltransferase TIPARP(Human)
University of Perugia

Curated by ChEMBL
LigandPNGBDBM431646(5-[[(2S)-1-(3-Oxo-3-[4-[5-(trifluoromethyl)pyrimid...)
Affinity DataIC50: 100nMAssay Description:Displacement of Probe A, a biotinylated probe binding to the TIPARP active site, was measured using a time-resolved fluorescence energy transfer (TR-...More data for this Ligand-Target Pair
In Depth
Date in BDB:
11/20/2020
Entry Details
Go to US Patent

TargetProtein mono-ADP-ribosyltransferase PARP3(Human)
University of Perugia

Curated by ChEMBL
LigandPNGBDBM431646(5-[[(2S)-1-(3-Oxo-3-[4-[5-(trifluoromethyl)pyrimid...)
Affinity DataIC50: 1.80E+3nMAssay Description:Inhibition of PARP3 (unknown origin)More data for this Ligand-Target Pair
In Depth
Date in BDB:
6/21/2023
Entry Details
PubMed
TargetPoly [ADP-ribose] polymerase tankyrase-1(Human)
Chengdu Baiyu Pharmaceutical Co.

US Patent
LigandPNGBDBM431646(5-[[(2S)-1-(3-Oxo-3-[4-[5-(trifluoromethyl)pyrimid...)
Affinity DataIC50: 5.00E+4nMAssay Description:Inhibition of TNKS1 (unknown origin)More data for this Ligand-Target Pair
In Depth
Date in BDB:
6/21/2023
Entry Details
PubMed
TargetProtein mono-ADP-ribosyltransferase PARP4(Human)
University of Perugia

Curated by ChEMBL
LigandPNGBDBM431646(5-[[(2S)-1-(3-Oxo-3-[4-[5-(trifluoromethyl)pyrimid...)
Affinity DataIC50: 9.20E+3nMAssay Description:Inhibition of PARP4 (unknown origin)More data for this Ligand-Target Pair
In Depth
Date in BDB:
6/21/2023
Entry Details
PubMed
TargetPoly [ADP-ribose] polymerase tankyrase-2(Human)
Chengdu Baiyu Pharmaceutical Co.

US Patent
LigandPNGBDBM431646(5-[[(2S)-1-(3-Oxo-3-[4-[5-(trifluoromethyl)pyrimid...)
Affinity DataIC50: 4.50E+3nMAssay Description:Inhibition of TNKS2 (unknown origin)More data for this Ligand-Target Pair
In Depth
Date in BDB:
6/21/2023
Entry Details
PubMed
TargetProtein mono-ADP-ribosyltransferase PARP6(Human)
University of Perugia

Curated by ChEMBL
LigandPNGBDBM431646(5-[[(2S)-1-(3-Oxo-3-[4-[5-(trifluoromethyl)pyrimid...)
Affinity DataIC50: 5.00E+4nMAssay Description:Inhibition of PARP6 (unknown origin)More data for this Ligand-Target Pair
In Depth
Date in BDB:
6/21/2023
Entry Details
PubMed
TargetProtein mono-ADP-ribosyltransferase TIPARP(Human)
University of Perugia

Curated by ChEMBL
LigandPNGBDBM431646(5-[[(2S)-1-(3-Oxo-3-[4-[5-(trifluoromethyl)pyrimid...)
Affinity DataIC50: 3nMAssay Description:Inhibition of PARP7 (unknown origin)More data for this Ligand-Target Pair
In Depth
Date in BDB:
6/21/2023
Entry Details
PubMed
TargetProtein mono-ADP-ribosyltransferase PARP8(Human)
University of Perugia

Curated by ChEMBL
LigandPNGBDBM431646(5-[[(2S)-1-(3-Oxo-3-[4-[5-(trifluoromethyl)pyrimid...)
Affinity DataIC50: 5.00E+4nMAssay Description:Inhibition of PARP8 (unknown origin)More data for this Ligand-Target Pair
In Depth
Date in BDB:
6/21/2023
Entry Details
PubMed
TargetProtein mono-ADP-ribosyltransferase PARP12(Human)
China Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM431646(5-[[(2S)-1-(3-Oxo-3-[4-[5-(trifluoromethyl)pyrimid...)
Affinity DataIC50: 5.00E+4nMAssay Description:Inhibition of PARP12 (unknown origin)More data for this Ligand-Target Pair
In Depth
Date in BDB:
6/21/2023
Entry Details
PubMedPDB3D3D Structure (crystal)
TargetProtein mono-ADP-ribosyltransferase PARP9(Human)
University of Perugia

Curated by ChEMBL
LigandPNGBDBM431646(5-[[(2S)-1-(3-Oxo-3-[4-[5-(trifluoromethyl)pyrimid...)
Affinity DataIC50: 5.00E+4nMAssay Description:Inhibition of PARP9 (unknown origin)More data for this Ligand-Target Pair
In Depth
Date in BDB:
6/21/2023
Entry Details
PubMed