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BDBM191214

E3L007984
Internal ID: BDB007984
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB007984/BDB007984.sdf
Basic Properties
Compound ID
E3L007984
Internal ID
BDB007984
Molecular formula
C23H28N4O4
Molecular weight
424.501000
Exact mass
424.211055
XLogP
1.3621
TPSA
104.3900
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 8300.00000000 nM
1 activity record(s) imported
InChIKey
JLLCVKKYSDGUPY-UHFFFAOYSA-N
SMILES
Cc1ccc(C(=O)C2CCN(CC(=O)NCc3nc4c(c(=O)[nH]3)COCC4)CC2)cc1
Aliases
BDBM191214 (preferred) 2-[4-(4-methylbenzoyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]acetamide (source_name) BDBM191214 (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:BDBM191214 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM191214 Open - 10.7270/Q20P0XTF
PubChem CID136237308 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(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/BDB007984/BDB007984.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007984/BDB007984.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007984/BDB007984.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007984/BDB007984.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007984/BDB007984.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM191214 IC50 8300 nM Low DOI: 10.7270/Q20P0XTF 1