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BDBM50089867

E3L045563
Internal ID: BDB045563
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045563/BDB045563.sdf
Basic Properties
Compound ID
E3L045563
Internal ID
BDB045563
Molecular formula
C19H17Cl2N3O3
Molecular weight
406.269000
Exact mass
405.064697
XLogP
3.4122
TPSA
78.5100
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 110.00000000 nM
2 activity record(s) imported
InChIKey
HHQJCXWKFODTFE-UHFFFAOYSA-N
SMILES
O=C1CCN(c2ccccc2C(=O)NCCc2ccc(Cl)cc2Cl)C(=O)N1
Aliases
BDBM50089867 (preferred) N-[2-(2,4-dichlorophenyl)ethyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)benzamide (source_name) BDBM50089867 (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:BDBM50089867 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50089867 Open - 10.1021/acs.jmedchem.5b00432 PMID: 26061013
PubChem CID122177908 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCN(c2ccccc2C(=O)NCCc2ccc(Cl)cc2Cl)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045563/BDB045563.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045563/BDB045563.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045563/BDB045563.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045563/BDB045563.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045563/BDB045563.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50089867 IC50 110 nM Moderate DOI: 10.1021/acs.jmedchem.5b00432
PMID: 26061013 		2 source records