< Back to small molecule database

BDBM50145103

E3L046613
Internal ID: BDB046613
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046613/BDB046613.sdf
Basic Properties
Compound ID
E3L046613
Internal ID
BDB046613
Molecular formula
C20H15N5O
Molecular weight
341.374000
Exact mass
341.127660
XLogP
3.0118
TPSA
83.5600
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
26 / 5
Activity summary
IC50 unknown 108.00000000 nM
1 activity record(s) imported
InChIKey
ULPMFQRNYGWKAD-UHFFFAOYSA-N
SMILES
O=c1[nH]nc2c3c(cccc13)NC(c1ccccn1)C2c1ccccn1
Aliases
BDBM50145103 (preferred) 8,9-di(pyridin-2-yl)-8,9-dihydro-2H-pyrido[4,3,2-de]phthalazin-3(7H)-one (source_name) BDBM50145103 (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:BDBM50145103 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50145103 Open - 10.1021/acs.jmedchem.5b01498 PMID: 26652717
PubChem CID136385220 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]nc2c3c(cccc13)NC(c1ccccn1)C2c1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046613/BDB046613.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046613/BDB046613.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046613/BDB046613.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046613/BDB046613.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046613/BDB046613.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50145103 IC50 108 nM Moderate DOI: 10.1021/acs.jmedchem.5b01498
PMID: 26652717 		1