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BDBM756644

E3L039637
Internal ID: BDB039637
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB039637/BDB039637.sdf
Basic Properties
Compound ID
E3L039637
Internal ID
BDB039637
Molecular formula
C22H21FN6O3
Molecular weight
436.447000
Exact mass
436.165917
XLogP
1.8852
TPSA
107.3600
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 0.23000000 nM
1 activity record(s) imported
InChIKey
HCNQBHIZMIYRNP-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)[nH]c(=O)c3nocc34)CC2)c(F)n1
Aliases
BDBM756644 (preferred) 6-fluoro-N-methyl-5-[4-[(4-oxo-5H-[1,2]oxazolo[3,4-c]quinolin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide (source_name) BDBM756644 (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:BDBM756644 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM756644 Open - 10.7270/Q2X3536V
PubChem CID172560054 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)[nH]c(=O)c3nocc34)CC2)c(F)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039637/BDB039637.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039637/BDB039637.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039637/BDB039637.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039637/BDB039637.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039637/BDB039637.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM756644 IC50 0.23 nM Very high DOI: 10.7270/Q2X3536V 1