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BDBM259550

E3L012206
Internal ID: BDB012206
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB012206/BDB012206.sdf
Basic Properties
Compound ID
E3L012206
Internal ID
BDB012206
Molecular formula
C25H24N6O3
Molecular weight
456.506000
Exact mass
456.190989
XLogP
2.6242
TPSA
127.6400
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 464.00000000 nM
1 activity record(s) imported
InChIKey
AFHDZWZQZNOEPI-UHFFFAOYSA-N
SMILES
N#Cc1cccc2c1[nH]c(=O)n2C1CCN(C(=O)CCCc2nc3ccccc3c(=O)[nH]2)CC1
Aliases
BDBM259550 (preferred) 2-oxo-1-(1-(4-(4-oxo-3,4-dihydro-2-quinazolinyl)butanoyl)-4-piperidinyl)-2,3-dihydro-1H-benzimidazole-4-carbonitrile (source_name) BDBM259550 (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:BDBM259550 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM259550 Open - 10.7270/Q2FN154F
PubChem CID136253107 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1cccc2c1[nH]c(=O)n2C1CCN(C(=O)CCCc2nc3ccccc3c(=O)[nH]2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012206/BDB012206.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012206/BDB012206.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012206/BDB012206.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012206/BDB012206.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012206/BDB012206.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM259550 IC50 464 nM Moderate DOI: 10.7270/Q2FN154F 1