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BDBM317290

E3L014052
Internal ID: BDB014052
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB014052/BDB014052.sdf
Basic Properties
Compound ID
E3L014052
Internal ID
BDB014052
Molecular formula
C17H18FN3O2
Molecular weight
315.348000
Exact mass
315.138305
XLogP
2.1926
TPSA
66.6200
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 23000.00000000 nM
1 activity record(s) imported
InChIKey
DUJMJYGZZBLUBK-UHFFFAOYSA-N
SMILES
CC1(C)CC2=NNC(=O)c3cc(F)cc4c3c2c(n4CCO)C1
Aliases
BDBM317290 (preferred) 11-Fluoro-16-(2-hydroxyethyl)-3,3-dimethyl-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one (source_name) BDBM317290 (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:BDBM317290 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM317290 Open - 10.7270/Q2CN75ZV
PubChem CID121388988 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)CC2=NNC(=O)c3cc(F)cc4c3c2c(n4CCO)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014052/BDB014052.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014052/BDB014052.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014052/BDB014052.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014052/BDB014052.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014052/BDB014052.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM317290 IC50 23000 nM Low DOI: 10.7270/Q2CN75ZV 1