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BDBM503604

E3L020958
Internal ID: BDB020958
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB020958/BDB020958.sdf
Basic Properties
Compound ID
E3L020958
Internal ID
BDB020958
Molecular formula
C22H20F2N6O2
Molecular weight
438.438000
Exact mass
438.161580
XLogP
2.1379
TPSA
105.9800
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
WKIFCWJYGMWURI-ZDUSSCGKSA-N
SMILES
C[C@H]1CN(c2ccc(C#N)cn2)CCN1C(=O)CCc1nc2ccc(F)c(F)c2c(=O)[nH]1
Aliases
BDBM503604 (preferred) 6-[(3S)-4-[3-(5,6-difluoro-4-oxo-3H-quinazolin-2-yl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile (source_name) BDBM503604 (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:BDBM503604 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM503604 Open - 10.7270/Q2WS8XB9
PubChem CID137289647 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CN(c2ccc(C#N)cn2)CCN1C(=O)CCc1nc2ccc(F)c(F)c2c(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020958/BDB020958.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020958/BDB020958.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020958/BDB020958.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020958/BDB020958.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020958/BDB020958.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM503604 IC50 11 nM High DOI: 10.7270/Q2WS8XB9 1