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BDBM259543

E3L012199
Internal ID: BDB012199
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB012199/BDB012199.sdf
Basic Properties
Compound ID
E3L012199
Internal ID
BDB012199
Molecular formula
C25H27N5O3
Molecular weight
445.523000
Exact mass
445.211390
XLogP
2.7629
TPSA
92.9900
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 3200.00000000 nM
1 activity record(s) imported
InChIKey
APADCINNEFMGCF-UHFFFAOYSA-N
SMILES
Cn1c(=O)n(C2CCN(C(=O)CCCc3nc4ccccc4c(=O)[nH]3)CC2)c2ccccc21
Aliases
BDBM259543 (preferred) 2-(4-(4-(3-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)-1-piperidinyl)-4-oxobutyl)-4(3H)-quinazolinone (source_name) BDBM259543 (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:BDBM259543 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM259543 Open - 10.7270/Q2FN154F
PubChem CID136253158 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)n(C2CCN(C(=O)CCCc3nc4ccccc4c(=O)[nH]3)CC2)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012199/BDB012199.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012199/BDB012199.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012199/BDB012199.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012199/BDB012199.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012199/BDB012199.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM259543 IC50 3200 nM Low DOI: 10.7270/Q2FN154F 1