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BDBM27672

E3L001089
Internal ID: BDB001089
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001089/BDB001089.sdf
Basic Properties
Compound ID
E3L001089
Internal ID
BDB001089
Molecular formula
C26H30FN3O4
Molecular weight
467.541000
Exact mass
467.222035
XLogP
3.0207
TPSA
92.9400
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 103.00000000 nM
1 activity record(s) imported
InChIKey
MGRXLBMAFBOFSC-UHFFFAOYSA-N
SMILES
NC(=O)c1ccccc1OCCc1ccc(F)c(C(=O)N2CCN(C(=O)C3CCCC3)CC2)c1
Aliases
BDBM27672 (preferred) 2-(2-{3-[(4-Cyclopentanecarbonylpiperazin-1-yl)carbonyl]-4-fluorophenyl}ethoxy)benzamide (source_name) BDBM27672 (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:BDBM27672 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27672 Open - 10.1016/j.bmcl.2008.06.025 PMID: 18579376
PubChem CID25218492 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1ccccc1OCCc1ccc(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/BDB001089/BDB001089.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001089/BDB001089.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001089/BDB001089.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001089/BDB001089.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001089/BDB001089.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27672 IC50 103 nM Moderate DOI: 10.1016/j.bmcl.2008.06.025
PMID: 18579376 		1