< Back to small molecule database

BDBM50545149

E3L060058
Internal ID: BDB060058
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB060058/BDB060058.sdf
Basic Properties
Compound ID
E3L060058
Internal ID
BDB060058
Molecular formula
C28H28FN5O3
Molecular weight
501.562000
Exact mass
501.217618
XLogP
4.1641
TPSA
129.9700
HBA / HBD
5 / 4
Rotatable bonds
10
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 4.20000000 nM
1 activity record(s) imported
InChIKey
ATDFXALCNPKLOR-UHFFFAOYSA-N
SMILES
Nc1ccccc1NC(=O)CCCCCNC(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
Aliases
BDBM50545149 (preferred) N-[6-(2-aminoanilino)-6-oxohexyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide (source_name) BDBM50545149 (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:BDBM50545149 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50545149 Open - 10.1016/j.bmcl.2020.127036 PMID: 32088129
PubChem CID153525072 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccccc1NC(=O)CCCCCNC(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060058/BDB060058.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060058/BDB060058.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060058/BDB060058.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060058/BDB060058.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060058/BDB060058.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50545149 IC50 4.2 nM Very high DOI: 10.1016/j.bmcl.2020.127036
PMID: 32088129 		1