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BDBM50439801

E3L056232
Internal ID: BDB056232
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056232/BDB056232.sdf
Basic Properties
Compound ID
E3L056232
Internal ID
BDB056232
Molecular formula
C23H23ClFN3O3
Molecular weight
443.906000
Exact mass
443.141197
XLogP
3.6841
TPSA
82.4300
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
31 / 3
Activity summary
IC50 > 19000.00000000 nM
1 activity record(s) imported
InChIKey
LTVIGJUDBNCHPV-UHFFFAOYSA-N
SMILES
COc1cc(Cl)c(C#N)cc1C(=O)NCCN1CCC(C(=O)c2ccc(F)cc2)CC1
Aliases
BDBM50439801 (preferred) 4-Chloro-5-Cyano-N-{2-[4-(4-Fluorobenzoyl)piperidin-1-Yl]ethyl}-2-Methoxybenzamide (source_name) BDBM50439801 (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:BDBM50439801 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50439801 Open - 10.1021/jm400807n PMID: 23844574
PubChem CID20254879 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(Cl)c(C#N)cc1C(=O)NCCN1CCC(C(=O)c2ccc(F)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056232/BDB056232.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056232/BDB056232.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056232/BDB056232.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056232/BDB056232.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056232/BDB056232.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50439801 IC50 >19000 nM Low DOI: 10.1021/jm400807n
PMID: 23844574 		1