< Back to small molecule database

BDBM50130592

E3L046301
Internal ID: BDB046301
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046301/BDB046301.sdf
Basic Properties
Compound ID
E3L046301
Internal ID
BDB046301
Molecular formula
C21H25N5O2
Molecular weight
379.464000
Exact mass
379.200825
XLogP
2.0408
TPSA
81.3300
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 277.00000000 nM
1 activity record(s) imported
InChIKey
PZUGCMLEYWVGJY-UHFFFAOYSA-N
SMILES
CC(C)N1CCN(CC(=O)Nc2ccc3[nH]c(=O)c4ccccc4c3n2)CC1
Aliases
BDBM50130592 (preferred) 2-(4-Isopropyl-piperazin-1-yl)-N-(6-oxo-5,6-dihydro-benzo[c][1,5]naphthyridin-2-yl)-acetamide; hydrochloride (source_name) BDBM50130592 (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:BDBM50130592 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50130592 Open - 10.1021/jm030109s PMID: 12825952
PubChem CID11091010 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)N1CCN(CC(=O)Nc2ccc3[nH]c(=O)c4ccccc4c3n2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046301/BDB046301.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046301/BDB046301.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046301/BDB046301.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046301/BDB046301.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046301/BDB046301.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50130592 IC50 277 nM Moderate DOI: 10.1021/jm030109s
PMID: 12825952 		1