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BDBM27533 4-(3-(1,4-diazepane-1-carbonyl)-4-fluorobenzyl)phthalazin-1(2H)-one::4-[3-(1,4-diazepan-1-ylcarbonyl)-4-fluorobenzyl]phthalazin-1(2H)-one::4-[[3-(1,4-Diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2Hphthalazin-1-one::4-{[3-(1,4-diazepan-1-ylcarbonyl)-4-fluorophenyl]methyl}-1,2-dihydrophthalazin-1-one::CHEMBL380648::Homopiperazine analogue, 14::KU-0058948

SMILES: Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCCNCC1

InChI Key: InChIKey=HGEPGGJUGUMFHT-UHFFFAOYSA-N

Data: 3 IC50  2 Kd

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 27533   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27533
PNG
(4-(3-(1,4-diazepane-1-carbonyl)-4-fluorobenzyl)pht...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCCNCC1
Show InChI InChI=1S/C21H21FN4O2/c22-18-7-6-14(12-17(18)21(28)26-10-3-8-23-9-11-26)13-19-15-4-1-2-5-16(15)20(27)25-24-19/h1-2,4-7,12,23H,3,8-11,13H2,(H,25,27)
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Article
PubMed
n/an/a 7n/an/an/an/a7.422



KuDOS Pharmaceuticals Ltd.



Assay Description
A FlashPlate scintillation proximity assay has been developed to identify inhibitors of PARP-1. The mechanism of action of the assay requires the bin...


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27533
PNG
(4-(3-(1,4-diazepane-1-carbonyl)-4-fluorobenzyl)pht...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCCNCC1
Show InChI InChI=1S/C21H21FN4O2/c22-18-7-6-14(12-17(18)21(28)26-10-3-8-23-9-11-26)13-19-15-4-1-2-5-16(15)20(27)25-24-19/h1-2,4-7,12,23H,3,8-11,13H2,(H,25,27)
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PubMed
n/an/a 7n/an/an/an/an/an/a



KuDOS Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against PARP1


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27533
PNG
(4-(3-(1,4-diazepane-1-carbonyl)-4-fluorobenzyl)pht...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCCNCC1
Show InChI InChI=1S/C21H21FN4O2/c22-18-7-6-14(12-17(18)21(28)26-10-3-8-23-9-11-26)13-19-15-4-1-2-5-16(15)20(27)25-24-19/h1-2,4-7,12,23H,3,8-11,13H2,(H,25,27)
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PubMed
n/an/a 3.40n/an/an/an/an/an/a



Institutet

Curated by ChEMBL


Assay Description
Inhibition of human PARP1


Citation and Details
More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM27533
PNG
(4-(3-(1,4-diazepane-1-carbonyl)-4-fluorobenzyl)pht...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCCNCC1
Show InChI InChI=1S/C21H21FN4O2/c22-18-7-6-14(12-17(18)21(28)26-10-3-8-23-9-11-26)13-19-15-4-1-2-5-16(15)20(27)25-24-19/h1-2,4-7,12,23H,3,8-11,13H2,(H,25,27)
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Article
PubMed
n/an/an/a 19n/an/an/an/an/a



Institutet

Curated by ChEMBL


Assay Description
Binding affinity to human PARP1 by isothermal titration colorimetry


Citation and Details
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD3 or PARP3)


(Homo sapiens)
BDBM27533
PNG
(4-(3-(1,4-diazepane-1-carbonyl)-4-fluorobenzyl)pht...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCCNCC1
Show InChI InChI=1S/C21H21FN4O2/c22-18-7-6-14(12-17(18)21(28)26-10-3-8-23-9-11-26)13-19-15-4-1-2-5-16(15)20(27)25-24-19/h1-2,4-7,12,23H,3,8-11,13H2,(H,25,27)
PDB
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SMPDB pathway
KEGG

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PDB
Article
PubMed
n/an/an/a 70n/an/an/an/an/a



Institutet

Curated by ChEMBL


Assay Description
Binding affinity to human PARP3 PARP domain by isothermal titration colorimetry


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)