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BDBM503563

E3L020917
Internal ID: BDB020917
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB020917/BDB020917.sdf
Basic Properties
Compound ID
E3L020917
Internal ID
BDB020917
Molecular formula
C23H24ClN5O3
Molecular weight
453.930000
Exact mass
453.156767
XLogP
2.2175
TPSA
98.4000
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 16.00000000 nM
1 activity record(s) imported
InChIKey
KYZJKYGUVGFTFT-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc(N2CCN(C(=O)CCc3nc4ccccc4c(=O)[nH]3)CC2)c(Cl)c1
Aliases
BDBM503563 (preferred) 3-chloro-N-methyl-4-[4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]benzamide (source_name) BDBM503563 (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:BDBM503563 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM503563 Open - 10.7270/Q2WS8XB9
PubChem CID137289755 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(N2CCN(C(=O)CCc3nc4ccccc4c(=O)[nH]3)CC2)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020917/BDB020917.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020917/BDB020917.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020917/BDB020917.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020917/BDB020917.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020917/BDB020917.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM503563 IC50 16 nM High DOI: 10.7270/Q2WS8XB9 1