< Back to small molecule database

BDBM50130567

E3L046276
Internal ID: BDB046276
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046276/BDB046276.sdf
Basic Properties
Compound ID
E3L046276
Internal ID
BDB046276
Molecular formula
C20H22N4O
Molecular weight
334.423000
Exact mass
334.179361
XLogP
2.6083
TPSA
52.2300
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
25 / 5
Activity summary
IC50 unknown 71.00000000 nM
1 activity record(s) imported
InChIKey
VRXNWWVVSARIFG-UHFFFAOYSA-N
SMILES
O=c1[nH]c2ccc(N3CCN(CC4CC4)CC3)nc2c2ccccc12
Aliases
BDBM50130567 (preferred) 2-[4-(cyclopropylmethyl)piperazin-1-yl]-5H-benzo[c][1,5]naphthyridin-6-one (source_name) BDBM50130567 (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:BDBM50130567 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50130567 Open - 10.1021/jm030109s PMID: 12825952
PubChem CID10472074 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2ccc(N3CCN(CC4CC4)CC3)nc2c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046276/BDB046276.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046276/BDB046276.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046276/BDB046276.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046276/BDB046276.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046276/BDB046276.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50130567 IC50 71 nM High DOI: 10.1021/jm030109s
PMID: 12825952 		1