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BDBM435420

E3L018109
Internal ID: BDB018109
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB018109/BDB018109.sdf
Basic Properties
Compound ID
E3L018109
Internal ID
BDB018109
Molecular formula
C23H22F2N4O5
Molecular weight
472.448000
Exact mass
472.155826
XLogP
2.2430
TPSA
114.4800
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 440.00000000 nM
1 activity record(s) imported
InChIKey
HANJAZOKICPNAX-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)C2CCN(C(=O)COCc3nc4c(F)cc(F)cc4c(=O)[nH]3)CC2)cn1
Aliases
BDBM435420 (preferred) 6,8-difluoro-2-[[2-[4-(6-methoxypyridine-3-carbonyl)piperidin-1-yl]-2-oxoethoxy]methyl]-3H-quinazolin-4-one (source_name) BDBM435420 (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:BDBM435420 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM435420 Open - 10.7270/Q2J968R4
PubChem CID137239812 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)C2CCN(C(=O)COCc3nc4c(F)cc(F)cc4c(=O)[nH]3)CC2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018109/BDB018109.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018109/BDB018109.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018109/BDB018109.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018109/BDB018109.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018109/BDB018109.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM435420 IC50 440 nM Moderate DOI: 10.7270/Q2J968R4 1