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BDBM50131004

E3L046333
Internal ID: BDB046333
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046333/BDB046333.sdf
Basic Properties
Compound ID
E3L046333
Internal ID
BDB046333
Molecular formula
C17H19N3O4
Molecular weight
329.356000
Exact mass
329.137556
XLogP
0.6049
TPSA
116.4900
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 89.00000000 nM
1 activity record(s) imported
InChIKey
UBSMMKQIGBFLKN-ZDUSSCGKSA-N
SMILES
N[C@@H](CCC(=O)N1CCc2[nH]c(=O)c3ccccc3c2C1)C(=O)O
Aliases
BDBM50131004 (preferred) (2S)-2-ammonio-5-oxo-5-(6-oxo-3,4,5,6-tetrahydrobenzo[c]-1,6-naphthyridin-2(1H)-yl)pentanoate (source_name) BDBM50131004 (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:BDBM50131004 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50131004 Open - 10.1016/s0960-894x(03)00465-7 PMID: 12852955
PubChem CID44318575 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N[C@@H](CCC(=O)N1CCc2[nH]c(=O)c3ccccc3c2C1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046333/BDB046333.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046333/BDB046333.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046333/BDB046333.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046333/BDB046333.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046333/BDB046333.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50131004 IC50 89 nM High DOI: 10.1016/s0960-894x(03)00465-7
PMID: 12852955 		1