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BDBM97561

E3L004362
Internal ID: BDB004362
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB004362/BDB004362.sdf
Basic Properties
Compound ID
E3L004362
Internal ID
BDB004362
Molecular formula
C23H28N4O2
Molecular weight
392.503000
Exact mass
392.221226
XLogP
3.8595
TPSA
61.4600
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 500.00000000 nM
1 activity record(s) imported
InChIKey
SKURGNZTNIKREY-UHFFFAOYSA-N
SMILES
CCN(CC)CCN(CC)Cc1ccc2c(c1)-c1n[nH]c(=O)c3cccc(c13)O2
Aliases
BDBM97561 (preferred) 4-[[2-(Diethylamino)ethyl-ethylamino]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) BDBM97561 (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:BDBM97561 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM97561 Open - 10.7270/Q2DJ5D89
PubChem CID11646840 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)CCN(CC)Cc1ccc2c(c1)-c1n[nH]c(=O)c3cccc(c13)O2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004362/BDB004362.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004362/BDB004362.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004362/BDB004362.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004362/BDB004362.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004362/BDB004362.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM97561 IC50 500 nM Moderate DOI: 10.7270/Q2DJ5D89 1