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BDBM50145090

E3L046600
Internal ID: BDB046600
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046600/BDB046600.sdf
Basic Properties
Compound ID
E3L046600
Internal ID
BDB046600
Molecular formula
C28H31N5O
Molecular weight
453.590000
Exact mass
453.252861
XLogP
4.3450
TPSA
64.2600
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 3.90000000 nM
2 activity record(s) imported
InChIKey
UMCZUCYEMNNRPS-UHFFFAOYSA-N
SMILES
CN(C)Cc1ccc(C2Nc3cccc4c(=O)[nH]nc(c34)C2c2ccc(CN(C)C)cc2)cc1
Aliases
BDBM50145090 (preferred) 8,9-bis(4-((dimethylamino)methyl)phenyl)-8,9-dihydro-2H-pyrido[4,3,2-de]phthalazin-3(7H)-one (source_name) BDBM50145090 (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:BDBM50145090 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50145090 Open - 10.1021/acs.jmedchem.5b01498 PMID: 26652717
PubChem CID136385211 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)Cc1ccc(C2Nc3cccc4c(=O)[nH]nc(c34)C2c2ccc(CN(C)C)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046600/BDB046600.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046600/BDB046600.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046600/BDB046600.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046600/BDB046600.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046600/BDB046600.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50145090 IC50 3.9 nM Very high DOI: 10.1021/acs.jmedchem.5b01498
PMID: 26652717 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50145090 EC50 19 nM High DOI: 10.1021/acs.jmedchem.5b01498
PMID: 26652717 		1