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BDBM191215

E3L007985
Internal ID: BDB007985
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB007985/BDB007985.sdf
Basic Properties
Compound ID
E3L007985
Internal ID
BDB007985
Molecular formula
C25H32N4O5
Molecular weight
468.554000
Exact mass
468.237270
XLogP
1.8425
TPSA
113.6200
HBA / HBD
7 / 2
Rotatable bonds
9
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 4800.00000000 nM
1 activity record(s) imported
InChIKey
XAQYIMOAZYNCLU-UHFFFAOYSA-N
SMILES
CCCOc1ccc(C(=O)C2CCN(CC(=O)NCc3nc4c(c(=O)[nH]3)COCC4)CC2)cc1
Aliases
BDBM191215 (preferred) N-(4-Oxo-3,5,7,8-tetrahydro-4H-pyrano[4,3-d]pyrimidin-2-ylmethyl)2-[4-(4-propoxy-benzoyl)-piperidin-1-yl]acetamide (source_name) BDBM191215 (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:BDBM191215 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM191215 Open - 10.7270/Q20P0XTF
PubChem CID136237309 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCOc1ccc(C(=O)C2CCN(CC(=O)NCc3nc4c(c(=O)[nH]3)COCC4)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007985/BDB007985.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007985/BDB007985.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007985/BDB007985.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007985/BDB007985.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007985/BDB007985.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM191215 IC50 4800 nM Low DOI: 10.7270/Q20P0XTF 1