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BDBM185798

E3L007867
Internal ID: BDB007867
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB007867/BDB007867.sdf
Basic Properties
Compound ID
E3L007867
Internal ID
BDB007867
Molecular formula
C24H28N6O4
Molecular weight
464.526000
Exact mass
464.217203
XLogP
1.3610
TPSA
113.4200
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
IC50 > 19000.00000000 nM
2 activity record(s) imported
InChIKey
TYQINFQXCFVKCF-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)C2CCN(C3CCN(Cc4nc5c(cnn5C)c(=O)[nH]4)C3=O)CC2)cc1
Aliases
BDBM185798 (preferred) 6-[[3-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (source_name) BDBM185798 (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:BDBM185798 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM185798 Open - 10.7270/Q2QN65J6; 10.7270/Q2VX0JVH
PubChem CID136629972 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)C2CCN(C3CCN(Cc4nc5c(cnn5C)c(=O)[nH]4)C3=O)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007867/BDB007867.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007867/BDB007867.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007867/BDB007867.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007867/BDB007867.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007867/BDB007867.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM185798 IC50 >19000 nM Low DOI: 10.7270/Q2VX0JVH 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM185798 IC50 >19000 nM Low DOI: 10.7270/Q2QN65J6 1