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BDBM786996

E3L042765
Internal ID: BDB042765
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB042765/BDB042765.sdf
Basic Properties
Compound ID
E3L042765
Internal ID
BDB042765
Molecular formula
C16H19FN4O
Molecular weight
302.353000
Exact mass
302.154289
XLogP
1.9131
TPSA
61.0200
HBA / HBD
4 / 2
Rotatable bonds
1
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 37.00000000 nM
1 activity record(s) imported
InChIKey
BQSXFRUFFGRROU-LBPRGKRZSA-N
SMILES
CN1CCC([C@@H]2CNc3cc(F)cc4c(=O)[nH]nc2c34)CC1
Aliases
BDBM786996 (preferred) (12R)-7-fluoro-12-(1-methylpiperidin-4-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (source_name) BDBM786996 (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:BDBM786996 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM786996 Open - 10.7270/Q28K7FWN
PubChem CID178185410 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC([C@@H]2CNc3cc(F)cc4c(=O)[nH]nc2c34)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042765/BDB042765.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042765/BDB042765.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042765/BDB042765.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042765/BDB042765.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042765/BDB042765.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM786996 IC50 37 nM High DOI: 10.7270/Q28K7FWN 1