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BDBM50145131

E3L046619
Internal ID: BDB046619
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046619/BDB046619.sdf
Basic Properties
Compound ID
E3L046619
Internal ID
BDB046619
Molecular formula
C20H17N5O
Molecular weight
343.390000
Exact mass
343.143310
XLogP
2.9553
TPSA
75.6000
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
26 / 5
Activity summary
IC50 unknown 2.40000000 nM
2 activity record(s) imported
InChIKey
YQARNKZGTURPLI-UHFFFAOYSA-N
SMILES
Cn1ccnc1C1c2n[nH]c(=O)c3cccc(c23)NC1c1ccccc1
Aliases
BDBM50145131 (preferred) 9-(1-methyl-1H-imidazol-2-yl)-8-phenyl-8,9-dihydro-2H-pyrido[4,3,2-de]phthalazin-3(7H)-one (source_name) BDBM50145131 (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:BDBM50145131 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50145131 Open - 10.1021/acs.jmedchem.5b01498 PMID: 26652717
PubChem CID136130845 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ccnc1C1c2n[nH]c(=O)c3cccc(c23)NC1c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046619/BDB046619.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046619/BDB046619.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046619/BDB046619.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046619/BDB046619.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046619/BDB046619.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50145131 IC50 2.4 nM Very high DOI: 10.1021/acs.jmedchem.5b01498
PMID: 26652717 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50145131 EC50 17 nM High DOI: 10.1021/acs.jmedchem.5b01498
PMID: 26652717 		1