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BDBM97573

E3L004374
Internal ID: BDB004374
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB004374/BDB004374.sdf
Basic Properties
Compound ID
E3L004374
Internal ID
BDB004374
Molecular formula
C20H17N3O3
Molecular weight
347.374000
Exact mass
347.126991
XLogP
2.8607
TPSA
75.2900
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
26 / 5
Activity summary
IC50 unknown 120.00000000 nM
1 activity record(s) imported
InChIKey
IOKIRBHBKCBKDH-UHFFFAOYSA-N
SMILES
O=C1CCN(Cc2ccc3c(c2)-c2n[nH]c(=O)c4cccc(c24)O3)CC1
Aliases
BDBM97573 (preferred) 10-((4-oxopiperidin-1-yl)methyl)chromeno[4,3,2-de]phthalazin-3(2H)-one (source_name) BDBM97573 (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:BDBM97573 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM97573 Open - 10.7270/Q2DJ5D89
PubChem CID11681770 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCN(Cc2ccc3c(c2)-c2n[nH]c(=O)c4cccc(c24)O3)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004374/BDB004374.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004374/BDB004374.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004374/BDB004374.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004374/BDB004374.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004374/BDB004374.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM97573 IC50 120 nM Moderate DOI: 10.7270/Q2DJ5D89 1