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BDBM757063

E3L039696
Internal ID: BDB039696
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB039696/BDB039696.sdf
Basic Properties
Compound ID
E3L039696
Internal ID
BDB039696
Molecular formula
C24H28N4O2
Molecular weight
404.514000
Exact mass
404.221226
XLogP
3.3101
TPSA
66.4000
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 0.90000000 nM
1 activity record(s) imported
InChIKey
IXUDDAPEXVCPBQ-UHFFFAOYSA-N
SMILES
CCC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)CC(=O)C(CC)=C4)CC2)cn1
Aliases
BDBM757063 (preferred) 7-ethyl-3-[[4-(6-propanoyl-3-pyridinyl)piperazin-1-yl]methyl]-5H-quinolin-6-one (source_name) BDBM757063 (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:BDBM757063 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM757063 Open - 10.7270/Q24M9997
PubChem CID158004650 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)CC(=O)C(CC)=C4)CC2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039696/BDB039696.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039696/BDB039696.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039696/BDB039696.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039696/BDB039696.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039696/BDB039696.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM757063 IC50 0.9 nM Very high DOI: 10.7270/Q24M9997 1