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4-Amino-1,8-naphthalimide

E3L001005
Internal ID: BDB001005
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001005/BDB001005.sdf
Basic Properties
Compound ID
E3L001005
Internal ID
BDB001005
Molecular formula
C12H8N2O2
Molecular weight
212.208000
Exact mass
212.058577
XLogP
1.3056
TPSA
72.1900
HBA / HBD
3 / 2
Rotatable bonds
0
Heavy atoms / rings
16 / 3
Activity summary
IC50 unknown 22.00000000 nM
4 activity record(s) imported
InChIKey
SSMIFVHARFVINF-UHFFFAOYSA-N
SMILES
Nc1ccc2c3c(cccc13)C(=O)NC2=O
Aliases
BDBM27498 (preferred) 4-Amino-1,8-naphthalimide (source_name) BDBM27498 (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:BDBM27498 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27498 Open - 10.1124/mol.108.048751; 10.1021/jm010116l; 10.1016/j.bmcl.2005.10.099; 10.7270/Q22F7T26 PMID: 18809672; 11689065; 16290935; 38991154
PubChem CID1720 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccc2c3c(cccc13)C(=O)NC2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001005/BDB001005.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001005/BDB001005.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001005/BDB001005.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001005/BDB001005.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001005/BDB001005.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27498 IC50 26 nM High DOI: 10.1016/j.bmcl.2005.10.099
PMID: 16290935 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27498 IC50 180 nM Moderate DOI: 10.7270/Q22F7T26
PMID: 38991154 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27498 IC50 180 nM Moderate DOI: 10.1021/jm010116l
PMID: 11689065 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27498 IC50 22 nM High DOI: 10.1124/mol.108.048751
PMID: 18809672 		1