< Back to small molecule database

BDBM27568

E3L001074
Internal ID: BDB001074
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001074/BDB001074.sdf
Basic Properties
Compound ID
E3L001074
Internal ID
BDB001074
Molecular formula
C27H29FN4O3
Molecular weight
476.552000
Exact mass
476.222369
XLogP
3.5177
TPSA
86.3700
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 15.00000000 nM
1 activity record(s) imported
InChIKey
YNIPVLULLQATKK-UHFFFAOYSA-N
SMILES
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CCCCC2)CC1
Aliases
BDBM27568 (preferred) 4-({3-[(4-Cyclohexanecarbonylpiperazin-1-yl)carbonyl]-4-fluorophenyl}methyl)-1,2-dihydrophthalazin-1-one (source_name) BDBM27568 (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:BDBM27568 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27568 Open - 10.1021/jm8001263 PMID: 18800822
PubChem CID25133979 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)N1CCN(C(=O)C2CCCCC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001074/BDB001074.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001074/BDB001074.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001074/BDB001074.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001074/BDB001074.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001074/BDB001074.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27568 IC50 15 nM High DOI: 10.1021/jm8001263
PMID: 18800822 		1