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BDBM756615

E3L039613
Internal ID: BDB039613
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB039613/BDB039613.sdf
Basic Properties
Compound ID
E3L039613
Internal ID
BDB039613
Molecular formula
C24H26FN7O2
Molecular weight
463.517000
Exact mass
463.213201
XLogP
1.9391
TPSA
99.1500
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 5.81000000 nM
1 activity record(s) imported
InChIKey
YVKZVBLFMBEQSJ-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc(N2CCN(Cc3cc4[nH]c(=O)c5cn(C)nc5c4cc3F)CC2)c(C)n1
Aliases
BDBM756615 (preferred) 5-[4-[(8-fluoro-2-methyl-4-oxo-5H-pyrazolo[4,3-c]quinolin-7-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide (source_name) BDBM756615 (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:BDBM756615 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM756615 Open - 10.7270/Q2X3536V
PubChem CID172560047 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(N2CCN(Cc3cc4[nH]c(=O)c5cn(C)nc5c4cc3F)CC2)c(C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039613/BDB039613.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039613/BDB039613.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039613/BDB039613.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039613/BDB039613.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039613/BDB039613.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM756615 IC50 5.81 nM Very high DOI: 10.7270/Q2X3536V 1