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BDBM27666

E3L001083
Internal ID: BDB001083
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001083/BDB001083.sdf
Basic Properties
Compound ID
E3L001083
Internal ID
BDB001083
Molecular formula
C25H28FN3O4
Molecular weight
453.514000
Exact mass
453.206385
XLogP
2.9782
TPSA
92.9400
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 24.00000000 nM
1 activity record(s) imported
InChIKey
FCXVNULBKZOQHX-UHFFFAOYSA-N
SMILES
NC(=O)c1ccccc1OCc1ccc(F)c(C(=O)N2CCN(C(=O)C3CCCC3)CC2)c1
Aliases
BDBM27666 (preferred) 2-({3-[(4-Cyclopentanecarbonylpiperazin-1-yl)carbonyl]-4-fluorophenyl}methoxy)benzamide (source_name) BDBM27666 (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:BDBM27666 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27666 Open - 10.1016/j.bmcl.2008.06.025 PMID: 18579376
PubChem CID25218487 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1ccccc1OCc1ccc(F)c(C(=O)N2CCN(C(=O)C3CCCC3)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001083/BDB001083.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001083/BDB001083.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001083/BDB001083.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001083/BDB001083.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001083/BDB001083.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27666 IC50 24 nM High DOI: 10.1016/j.bmcl.2008.06.025
PMID: 18579376 		1