< Back to small molecule database

BDBM259523

E3L012184
Internal ID: BDB012184
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB012184/BDB012184.sdf
Basic Properties
Compound ID
E3L012184
Internal ID
BDB012184
Molecular formula
C25H27N5O4
Molecular weight
461.522000
Exact mass
461.206304
XLogP
2.7611
TPSA
113.0800
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 629.00000000 nM
1 activity record(s) imported
InChIKey
MGEFDMCHHLACOB-UHFFFAOYSA-N
SMILES
COc1ccc2[nH]c(=O)n(C3CCN(C(=O)CCCc4nc5ccccc5c(=O)[nH]4)CC3)c2c1
Aliases
BDBM259523 (preferred) 2-(4-(4-(6-methoxy-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)-1-piperidinyl)-4-oxobutyl)-4(3H)-quinazolinone (source_name) BDBM259523 (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:BDBM259523 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM259523 Open - 10.7270/Q2FN154F
PubChem CID136628904 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2[nH]c(=O)n(C3CCN(C(=O)CCCc4nc5ccccc5c(=O)[nH]4)CC3)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012184/BDB012184.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012184/BDB012184.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012184/BDB012184.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012184/BDB012184.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012184/BDB012184.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM259523 IC50 629 nM Moderate DOI: 10.7270/Q2FN154F 1