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BDBM50601769

E3L062422
Internal ID: BDB062422
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB062422/BDB062422.sdf
Basic Properties
Compound ID
E3L062422
Internal ID
BDB062422
Molecular formula
C23H25N5O
Molecular weight
387.487000
Exact mass
387.205910
XLogP
3.0454
TPSA
57.1600
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 9.00000000 nM
1 activity record(s) imported
InChIKey
FLTKNCUXYGRLOI-UHFFFAOYSA-N
SMILES
Cc1cnc(N2CCN(Cc3ccc4c(c3)[nH]c(=O)c3ccccc34)CC2)n1C
Aliases
BDBM50601769 (preferred) 3-[[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]methyl]-5H-phenanthridin-6-one (source_name) BDBM50601769 (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:BDBM50601769 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50601769 Open - 10.7270/Q2Z03D7J PMID: 34570508
PubChem CID168285710 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnc(N2CCN(Cc3ccc4c(c3)[nH]c(=O)c3ccccc34)CC2)n1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062422/BDB062422.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062422/BDB062422.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062422/BDB062422.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062422/BDB062422.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062422/BDB062422.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50601769 IC50 9 nM Very high DOI: 10.7270/Q2Z03D7J
PMID: 34570508 		1