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BDBM50145095

E3L046605
Internal ID: BDB046605
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046605/BDB046605.sdf
Basic Properties
Compound ID
E3L046605
Internal ID
BDB046605
Molecular formula
C25H23FN4O
Molecular weight
414.484000
Exact mass
414.185590
XLogP
4.4225
TPSA
61.0200
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 3.30000000 nM
2 activity record(s) imported
InChIKey
AYGBRSIXAPSSRF-UHFFFAOYSA-N
SMILES
CN(C)Cc1ccc(C2Nc3cc(F)cc4c(=O)[nH]nc(c34)C2c2ccccc2)cc1
Aliases
BDBM50145095 (preferred) 8-(4-((Dimethylamino)methyl)phenyl)-5-fluoro-9-phenyl-8,9-dihydro-2H-pyrido[4,3,2-de]phthalazin-3 (7H)-one (source_name) BDBM50145095 (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:BDBM50145095 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50145095 Open - 10.1021/acs.jmedchem.5b01498 PMID: 26652717
PubChem CID136056842 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)Cc1ccc(C2Nc3cc(F)cc4c(=O)[nH]nc(c34)C2c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046605/BDB046605.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046605/BDB046605.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046605/BDB046605.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046605/BDB046605.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046605/BDB046605.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50145095 IC50 3.3 nM Very high DOI: 10.1021/acs.jmedchem.5b01498
PMID: 26652717 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50145095 EC50 8.5 nM Very high DOI: 10.1021/acs.jmedchem.5b01498
PMID: 26652717 		1