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BDBM27671

E3L001088
Internal ID: BDB001088
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001088/BDB001088.sdf
Basic Properties
Compound ID
E3L001088
Internal ID
BDB001088
Molecular formula
C26H31N3O4
Molecular weight
449.551000
Exact mass
449.231456
XLogP
2.8816
TPSA
92.9400
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 200.00000000 nM
1 activity record(s) imported
InChIKey
YDBRLTBTNWPQGH-UHFFFAOYSA-N
SMILES
NC(=O)c1ccccc1OCCc1cccc(C(=O)N2CCN(C(=O)C3CCCC3)CC2)c1
Aliases
BDBM27671 (preferred) 2-(2-{3-[(4-Cyclopentanecarbonylpiperazin-1-yl)carbonyl]phenyl}ethoxy)benzamide (source_name) BDBM27671 (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:BDBM27671 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27671 Open - 10.1016/j.bmcl.2008.06.025 PMID: 18579376
PubChem CID25218491 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1ccccc1OCCc1cccc(C(=O)N2CCN(C(=O)C3CCCC3)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001088/BDB001088.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001088/BDB001088.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001088/BDB001088.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001088/BDB001088.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001088/BDB001088.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27671 IC50 200 nM Moderate DOI: 10.1016/j.bmcl.2008.06.025
PMID: 18579376 		1