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BDBM50177440

E3L047576
Internal ID: BDB047576
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB047576/BDB047576.sdf
Basic Properties
Compound ID
E3L047576
Internal ID
BDB047576
Molecular formula
C27H31FN4O2
Molecular weight
462.569000
Exact mass
462.243104
XLogP
4.1336
TPSA
69.3000
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 5.00000000 nM
1 activity record(s) imported
InChIKey
CQEXDWGGRJLLLQ-UHFFFAOYSA-N
SMILES
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCCN(C2CCCCC2)CC1
Aliases
BDBM50177440 (preferred) 4-(3-(1-cyclohexyl-1,4-diazepane-4-carbonyl)-4-fluorobenzyl)phthalazin-1(2H)-one (source_name) BDBM50177440 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09874 PARP1;ADPRT;PPOL
Poly [ADP-ribose] polymerase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50177440 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50177440 Open - 10.1016/j.bmcl.2005.10.081 PMID: 16290932
PubChem CID44408006 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCCN(C2CCCCC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047576/BDB047576.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047576/BDB047576.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047576/BDB047576.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047576/BDB047576.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047576/BDB047576.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50177440 IC50 5 nM Very high DOI: 10.1016/j.bmcl.2005.10.081
PMID: 16290932 		1