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/Host (Institution)	Ligand	Target/Host 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	pH	Temp °C
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM27533 (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 MMDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	7.4	22
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...				J Med Chem 51: 6581-91 (2008) Article DOI: 10.1021/jm8001263 BindingDB Entry DOI: 10.7270/Q2BP014T
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM27533 (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 MMDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
KuDOS Pharmaceuticals Ltd Curated by ChEMBL					Assay Description Inhibitory activity against PARP1				Bioorg Med Chem Lett 16: 1040-4 (2006) Article DOI: 10.1016/j.bmcl.2005.10.081 BindingDB Entry DOI: 10.7270/Q25T3K12
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM27533 (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 MMDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	3.40	n/a	n/a	n/a	n/a	n/a	n/a
Institutet Curated by ChEMBL					Assay Description Inhibition of human PARP1				J Med Chem 52: 3108-11 (2009) Article DOI: 10.1021/jm900052j BindingDB Entry DOI: 10.7270/Q2B56JNV
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM27533 (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 MMDB UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a
Institutet Curated by ChEMBL					Assay Description Binding affinity to human PARP1 by isothermal titration colorimetry				J Med Chem 52: 3108-11 (2009) Article DOI: 10.1021/jm900052j BindingDB Entry DOI: 10.7270/Q2B56JNV
					More data for this Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD3 or PARP3) (Homo sapiens (Human))	BDBM27533 (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 MMDB KEGG B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a
Institutet Curated by ChEMBL					Assay Description Binding affinity to human PARP3 PARP domain by isothermal titration colorimetry				J Med Chem 52: 3108-11 (2009) Article DOI: 10.1021/jm900052j BindingDB Entry DOI: 10.7270/Q2B56JNV
					More data for this Ligand-Target Pair				3D Structure (crystal)