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BDBM50649046

E3L065222
Internal ID: BDB065222
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB065222/BDB065222.sdf
Basic Properties
Compound ID
E3L065222
Internal ID
BDB065222
Molecular formula
C23H22F2N6O2
Molecular weight
452.465000
Exact mass
452.177230
XLogP
2.1358
TPSA
85.7400
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 0.43000000 nM
1 activity record(s) imported
InChIKey
QNJVMKQCYBBEMX-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc(N2CCN(Cc3cc(F)c4c(c3)[nH]c(=O)n3cccc43)CC2)c(F)n1
Aliases
BDBM50649046 (preferred) 6-fluoro-5-[4-[(10-fluoro-5-oxo-6H-pyrrolo[1,2-c]quinazolin-8-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide (source_name) BDBM50649046 (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:BDBM50649046 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50649046 Open - 10.7270/Q28P657G PMID: 38669910
PubChem CID171572855 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(N2CCN(Cc3cc(F)c4c(c3)[nH]c(=O)n3cccc43)CC2)c(F)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065222/BDB065222.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065222/BDB065222.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065222/BDB065222.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065222/BDB065222.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065222/BDB065222.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50649046 IC50 0.43 nM Very high DOI: 10.7270/Q28P657G
PMID: 38669910 		1