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BDBM50130591

E3L046300
Internal ID: BDB046300
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046300/BDB046300.sdf
Basic Properties
Compound ID
E3L046300
Internal ID
BDB046300
Molecular formula
C22H24N4O3
Molecular weight
392.459000
Exact mass
392.184841
XLogP
3.2743
TPSA
78.5300
HBA / HBD
5 / 1
Rotatable bonds
1
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 774.00000000 nM
1 activity record(s) imported
InChIKey
SPOXGLLCBWABKW-ZIAGYGMSSA-N
SMILES
CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1CN2c1ccc2[nH]c(=O)c3ccccc3c2n1
Aliases
BDBM50130591 (preferred) 5-(6-Oxo-5,6-dihydro-benzo[c][1,5]naphthyridin-2-yl)-2,5-diaza-bicyclo[2.2.1]heptane-2-carboxylic acid tert-butyl ester (source_name) BDBM50130591 (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:BDBM50130591 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50130591 Open - 10.1021/jm030109s PMID: 12825952
PubChem CID10938033 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1CN2c1ccc2[nH]c(=O)c3ccccc3c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046300/BDB046300.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046300/BDB046300.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046300/BDB046300.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046300/BDB046300.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046300/BDB046300.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50130591 IC50 774 nM Moderate DOI: 10.1021/jm030109s
PMID: 12825952 		1