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BDBM50601775

E3L062428
Internal ID: BDB062428
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB062428/BDB062428.sdf
Basic Properties
Compound ID
E3L062428
Internal ID
BDB062428
Molecular formula
C21H27N5O
Molecular weight
365.481000
Exact mass
365.221560
XLogP
2.4546
TPSA
57.1600
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 29.00000000 nM
1 activity record(s) imported
InChIKey
VOQRBLKAJQZWAI-UHFFFAOYSA-N
SMILES
CCc1cc2ccc(CN3CCN(c4ncc(C)n4C)CC3)cc2[nH]c1=O
Aliases
BDBM50601775 (preferred) 7-[[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]methyl]-3-ethyl-1~{H}-quinolin-2-one (source_name) BDBM50601775 (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:BDBM50601775 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50601775 Open - 10.7270/Q2Z03D7J PMID: 34570508
PubChem CID156596361 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc2ccc(CN3CCN(c4ncc(C)n4C)CC3)cc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062428/BDB062428.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062428/BDB062428.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062428/BDB062428.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062428/BDB062428.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062428/BDB062428.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50601775 IC50 29 nM High DOI: 10.7270/Q2Z03D7J
PMID: 34570508 		1