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BDBM50130572

E3L046281
Internal ID: BDB046281
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046281/BDB046281.sdf
Basic Properties
Compound ID
E3L046281
Internal ID
BDB046281
Molecular formula
C23H27N5O2
Molecular weight
405.502000
Exact mass
405.216475
XLogP
2.5750
TPSA
81.3300
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 142.00000000 nM
1 activity record(s) imported
InChIKey
XEKQXWYAIADGIV-UHFFFAOYSA-N
SMILES
O=C(CN1CCC(N2CCCC2)CC1)Nc1ccc2[nH]c(=O)c3ccccc3c2n1
Aliases
BDBM50130572 (preferred) N-(5,6-Dihydro-6-oxobenzo[c]-1,5-naphthyridin-2-yl)-4-(1-pyrrolidinyl)-1-piperidineacetamide (source_name) BDBM50130572 (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:BDBM50130572 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50130572 Open - 10.1021/jm030109s PMID: 12825952
PubChem CID10928352 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CN1CCC(N2CCCC2)CC1)Nc1ccc2[nH]c(=O)c3ccccc3c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046281/BDB046281.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046281/BDB046281.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046281/BDB046281.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046281/BDB046281.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046281/BDB046281.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50130572 IC50 142 nM Moderate DOI: 10.1021/jm030109s
PMID: 12825952 		1