< Back to small molecule database

BDBM786995

E3L042764
Internal ID: BDB042764
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB042764/BDB042764.sdf
Basic Properties
Compound ID
E3L042764
Internal ID
BDB042764
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
PPBRXPVMGVPKNB-JOYOIKCWSA-N
SMILES
CN1CCC[C@H]([C@H]2CNc3cc(F)cc4c(=O)[nH]nc2c34)C1
Aliases
BDBM786995 (preferred) (12S)-7-fluoro-12-[(3R)-1-methylpiperidin-3-yl]-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (source_name) BDBM786995 (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:BDBM786995 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM786995 Open - 10.7270/Q28K7FWN
PubChem CID178185409 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC[C@H]([C@H]2CNc3cc(F)cc4c(=O)[nH]nc2c34)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042764/BDB042764.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042764/BDB042764.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042764/BDB042764.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042764/BDB042764.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042764/BDB042764.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM786995 IC50 37 nM High DOI: 10.7270/Q28K7FWN 1