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BDBM50145093

E3L046603
Internal ID: BDB046603
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046603/BDB046603.sdf
Basic Properties
Compound ID
E3L046603
Internal ID
BDB046603
Molecular formula
C26H23F3N4O
Molecular weight
464.491000
Exact mass
464.182396
XLogP
5.3022
TPSA
61.0200
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 6.30000000 nM
2 activity record(s) imported
InChIKey
RSPLYJPLQFFQNT-UHFFFAOYSA-N
SMILES
CN(C)Cc1ccc(C2Nc3cccc4c(=O)[nH]nc(c34)C2c2ccc(C(F)(F)F)cc2)cc1
Aliases
BDBM50145093 (preferred) 8-(4-((Dimethylamino)methyl)phenyl)-9-(4-(trifluoromethyl)phenyl)-8,9-dihydro-2H-pyrido[4,3,2-de]phthalazin-3(7H)-one (source_name) BDBM50145093 (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:BDBM50145093 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50145093 Open - 10.1021/acs.jmedchem.5b01498 PMID: 26652717
PubChem CID136186322 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(C(F)(F)F)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046603/BDB046603.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046603/BDB046603.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046603/BDB046603.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046603/BDB046603.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046603/BDB046603.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50145093 IC50 6.3 nM Very high DOI: 10.1021/acs.jmedchem.5b01498
PMID: 26652717 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50145093 EC50 6.7 nM Very high DOI: 10.1021/acs.jmedchem.5b01498
PMID: 26652717 		1