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BDBM191224

E3L007992
Internal ID: BDB007992
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB007992/BDB007992.sdf
Basic Properties
Compound ID
E3L007992
Internal ID
BDB007992
Molecular formula
C24H30N4O5
Molecular weight
454.527000
Exact mass
454.221620
XLogP
1.3707
TPSA
113.6200
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 17100.00000000 nM
1 activity record(s) imported
InChIKey
MMWOCAKTGVKRBA-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)C2CCN(CC(=O)NCc3nc4c(c(=O)[nH]3)COCC4)CC2)cc1C
Aliases
BDBM191224 (preferred) 2-[4-(4-Methoxy-3-methyl-benzoyl)-piperidin-1-yl]-N-(4-oxo-3,5,7,8-tetrahydro-4H-pyrano[4,3-d]pyrimidin-2-ylmethyl)-acetamide (source_name) BDBM191224 (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:BDBM191224 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM191224 Open - 10.7270/Q20P0XTF
PubChem CID136237339 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)C2CCN(CC(=O)NCc3nc4c(c(=O)[nH]3)COCC4)CC2)cc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007992/BDB007992.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007992/BDB007992.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007992/BDB007992.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007992/BDB007992.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007992/BDB007992.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM191224 IC50 17100 nM Low DOI: 10.7270/Q20P0XTF 1