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BDBM97564

E3L004365
Internal ID: BDB004365
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB004365/BDB004365.sdf
Basic Properties
Compound ID
E3L004365
Internal ID
BDB004365
Molecular formula
C19H19N3O3
Molecular weight
337.379000
Exact mass
337.142641
XLogP
2.5100
TPSA
78.4500
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 100.00000000 nM
1 activity record(s) imported
InChIKey
DHEPDJXAXMZNKW-UHFFFAOYSA-N
SMILES
CCN(CCO)Cc1ccc2c(c1)-c1n[nH]c(=O)c3cccc(c13)O2
Aliases
BDBM97564 (preferred) 10-[[Ethyl(2-hydroxyethyl)amino]methyl][1]benzopyrano[4,3,2-de]phthalazin-3(2H)-one (source_name) BDBM97564 (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:BDBM97564 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM97564 Open - 10.7270/Q2DJ5D89
PubChem CID11515563 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CCO)Cc1ccc2c(c1)-c1n[nH]c(=O)c3cccc(c13)O2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004365/BDB004365.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004365/BDB004365.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004365/BDB004365.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004365/BDB004365.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004365/BDB004365.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM97564 IC50 100 nM High DOI: 10.7270/Q2DJ5D89 1