< Back to small molecule database

BDBM50272959

E3L050606
Internal ID: BDB050606
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB050606/BDB050606.sdf
Basic Properties
Compound ID
E3L050606
Internal ID
BDB050606
Molecular formula
C25H23FN2O4
Molecular weight
434.467000
Exact mass
434.164185
XLogP
3.8407
TPSA
92.8600
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
NHIHFAXIWOUOKW-UHFFFAOYSA-N
SMILES
NC(=O)c1ccc(Oc2cccc(C(=O)N3CCC(O)(c4ccc(F)cc4)CC3)c2)cc1
Aliases
BDBM50272959 (preferred) 4-[3-[4-(4-Fluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenoxy]benzamide (source_name) BDBM50272959 (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:BDBM50272959 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50272959 Open - 10.1016/j.bmcl.2018.04.056 PMID: 29748053
PubChem CID145962722 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1ccc(Oc2cccc(C(=O)N3CCC(O)(c4ccc(F)cc4)CC3)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050606/BDB050606.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050606/BDB050606.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050606/BDB050606.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050606/BDB050606.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050606/BDB050606.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50272959 IC50 >100000 nM Low DOI: 10.1016/j.bmcl.2018.04.056
PMID: 29748053 		1