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BDBM787049

E3L042818
Internal ID: BDB042818
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB042818/BDB042818.sdf
Basic Properties
Compound ID
E3L042818
Internal ID
BDB042818
Molecular formula
C21H19F4N3O
Molecular weight
405.395000
Exact mass
405.146425
XLogP
4.8417
TPSA
57.7800
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 512.00000000 nM
1 activity record(s) imported
InChIKey
WITBUDKXTVKOLX-QAPCUYQASA-N
SMILES
CC(C)(C)C[C@H]1Nc2cc(F)cc3c(=O)[nH]nc(c23)[C@@H]1c1c(F)cc(F)cc1F
Aliases
BDBM787049 (preferred) (11R,12R)-11-(2,2-dimethylpropyl)-7-fluoro-12-(2,4,6-trifluorophenyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (source_name) BDBM787049 (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:BDBM787049 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM787049 Open - 10.7270/Q28K7FWN
PubChem CID170450126 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)C[C@H]1Nc2cc(F)cc3c(=O)[nH]nc(c23)[C@@H]1c1c(F)cc(F)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042818/BDB042818.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042818/BDB042818.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042818/BDB042818.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042818/BDB042818.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042818/BDB042818.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM787049 IC50 512 nM Moderate DOI: 10.7270/Q28K7FWN 1