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BDBM27496

E3L001003
Internal ID: BDB001003
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001003/BDB001003.sdf
Basic Properties
Compound ID
E3L001003
Internal ID
BDB001003
Molecular formula
C15H12N2O2
Molecular weight
252.273000
Exact mass
252.089878
XLogP
1.8357
TPSA
51.1000
HBA / HBD
2 / 1
Rotatable bonds
1
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 45.00000000 nM
3 activity record(s) imported
InChIKey
BTYSIDSTHDDAJW-LCYFTJDESA-N
SMILES
Cn1cccc1/C=C1\C(=O)NC(=O)c2ccccc21
Aliases
BDBM27496 (preferred) 4-[(1-Methyl-1H-pyrrol-2-yl)methylene]-1,3(2H,4H)-isoquinolinedione (source_name) BDBM27496 (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:BDBM27496 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27496 Open - 10.1124/mol.108.048751; 10.1021/acs.jmedchem.1c00735; 10.7270/Q28D01JT PMID: 18809672; 34404206; 27416328
PubChem CID25113764 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cccc1/C=C1\C(=O)NC(=O)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001003/BDB001003.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001003/BDB001003.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001003/BDB001003.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001003/BDB001003.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001003/BDB001003.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27496 IC50 45 nM High DOI: 10.1021/acs.jmedchem.1c00735
PMID: 34404206 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27496 IC50 45 nM High DOI: 10.1124/mol.108.048751
PMID: 18809672 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27496 IC50 45 nM High DOI: 10.7270/Q28D01JT
PMID: 27416328 		1