< Back to small molecule database

BDBM50145085

E3L046595
Internal ID: BDB046595
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046595/BDB046595.sdf
Basic Properties
Compound ID
E3L046595
Internal ID
BDB046595
Molecular formula
C22H17N3O
Molecular weight
339.398000
Exact mass
339.137162
XLogP
4.2218
TPSA
57.7800
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
26 / 5
Activity summary
IC50 unknown 6.10000000 nM
2 activity record(s) imported
InChIKey
UUVSFNPIVJBHLF-UHFFFAOYSA-N
SMILES
O=c1[nH]nc2c3c(cccc13)NC(c1ccccc1)C2c1ccccc1
Aliases
BDBM50145085 (preferred) 8,9-diphenyl-8,9-dihydro-2H-pyrido[4,3,2-de]phthalazin-3(7H)-one (source_name) BDBM50145085 (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:BDBM50145085 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50145085 Open - 10.1021/acs.jmedchem.5b01498 PMID: 26652717
PubChem CID136186300 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]nc2c3c(cccc13)NC(c1ccccc1)C2c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046595/BDB046595.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046595/BDB046595.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046595/BDB046595.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046595/BDB046595.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046595/BDB046595.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50145085 IC50 6.1 nM Very high DOI: 10.1021/acs.jmedchem.5b01498
PMID: 26652717 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50145085 EC50 58 nM High DOI: 10.1021/acs.jmedchem.5b01498
PMID: 26652717 		1