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BDBM97556

E3L004359
Internal ID: BDB004359
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB004359/BDB004359.sdf
Basic Properties
Compound ID
E3L004359
Internal ID
BDB004359
Molecular formula
C22H24N4O3
Molecular weight
392.459000
Exact mass
392.184841
XLogP
2.4598
TPSA
70.6900
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
QAVOZOQGAIMEKT-UHFFFAOYSA-N
SMILES
COCCN1CCN(Cc2ccc3c(c2)-c2n[nH]c(=O)c4cccc(c24)O3)CC1
Aliases
BDBM97556 (preferred) 4-[[4-(2-Methoxyethyl)piperazin-1-yl]methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one (source_name) BDBM97556 (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:BDBM97556 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM97556 Open - 10.7270/Q2DJ5D89
PubChem CID11338344 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCN1CCN(Cc2ccc3c(c2)-c2n[nH]c(=O)c4cccc(c24)O3)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004359/BDB004359.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004359/BDB004359.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004359/BDB004359.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004359/BDB004359.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004359/BDB004359.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM97556 IC50 20 nM High DOI: 10.7270/Q2DJ5D89 1