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BDBM27680

E3L001097
Internal ID: BDB001097
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001097/BDB001097.sdf
Basic Properties
Compound ID
E3L001097
Internal ID
BDB001097
Molecular formula
C25H27F2N3O4
Molecular weight
471.504000
Exact mass
471.196963
XLogP
3.1173
TPSA
92.9400
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
GHUMCLKYJNJQFW-UHFFFAOYSA-N
SMILES
NC(=O)c1cc(F)ccc1OCc1ccc(F)c(C(=O)N2CCN(C(=O)C3CCCC3)CC2)c1
Aliases
BDBM27680 (preferred) 2-({3-[(4-Cyclopentanecarbonylpiperazin-1-yl)carbonyl]-4-fluorophenyl}methoxy)-5-fluorobenzamide (source_name) BDBM27680 (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:BDBM27680 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27680 Open - 10.1016/j.bmcl.2008.06.025 PMID: 18579376
PubChem CID25218500 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cc(F)ccc1OCc1ccc(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/BDB001097/BDB001097.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001097/BDB001097.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001097/BDB001097.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001097/BDB001097.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001097/BDB001097.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27680 IC50 12 nM High DOI: 10.1016/j.bmcl.2008.06.025
PMID: 18579376 		1