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BDBM185794

E3L007865
Internal ID: BDB007865
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB007865/BDB007865.sdf
Basic Properties
Compound ID
E3L007865
Internal ID
BDB007865
Molecular formula
C25H30N4O5
Molecular weight
466.538000
Exact mass
466.221620
XLogP
1.5470
TPSA
104.8300
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 9300.00000000 nM
2 activity record(s) imported
InChIKey
QWYIBGOLIBASGM-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)C2CCN(C3CCN(Cc4nc5c(c(=O)[nH]4)COCC5)C3=O)CC2)cc1
Aliases
BDBM185794 (preferred) 2-{3-[4-(4-Methoxy-benzoyl)-piperidin-1-yl]-2-oxo-pyrrolidin-1-ylmethyl}-3,5,7,8-tetrahydro-pyrano[4,3-d]pyrimidin-4-one (source_name) BDBM185794 (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:BDBM185794 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM185794 Open - 10.7270/Q2QN65J6; 10.7270/Q2VX0JVH
PubChem CID136232716 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)C2CCN(C3CCN(Cc4nc5c(c(=O)[nH]4)COCC5)C3=O)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007865/BDB007865.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007865/BDB007865.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007865/BDB007865.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007865/BDB007865.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007865/BDB007865.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM185794 IC50 9300 nM Low DOI: 10.7270/Q2VX0JVH 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM185794 IC50 9300 nM Low DOI: 10.7270/Q2QN65J6 1