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BDBM191228

E3L007993
Internal ID: BDB007993
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB007993/BDB007993.sdf
Basic Properties
Compound ID
E3L007993
Internal ID
BDB007993
Molecular formula
C24H29N3O5
Molecular weight
439.512000
Exact mass
439.210721
XLogP
1.6673
TPSA
100.7300
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 7500.00000000 nM
1 activity record(s) imported
InChIKey
HFAGPKBDTDCMJD-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)C2CCN(CC(=O)NCc3cc4c(c(=O)[nH]3)COCC4)CC2)cc1
Aliases
BDBM191228 (preferred) 2-[4-(4-methoxybenzoyl)piperidin-1-yl]-N-[(8-oxo-1,3,4,7-tetrahydropyrano[3,4-c]pyridin-6-yl)methyl]acetamide (source_name) BDBM191228 (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:BDBM191228 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM191228 Open - 10.7270/Q20P0XTF
PubChem CID71227412 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)C2CCN(CC(=O)NCc3cc4c(c(=O)[nH]3)COCC4)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007993/BDB007993.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007993/BDB007993.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007993/BDB007993.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007993/BDB007993.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007993/BDB007993.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM191228 IC50 7500 nM Low DOI: 10.7270/Q20P0XTF 1