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BDBM787058

E3L042827
Internal ID: BDB042827
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB042827/BDB042827.sdf
Basic Properties
Compound ID
E3L042827
Internal ID
BDB042827
Molecular formula
C23H22F3N3O
Molecular weight
413.443000
Exact mass
413.171497
XLogP
4.0090
TPSA
44.7000
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 1400.00000000 nM
1 activity record(s) imported
InChIKey
PUBOZFUPCFABRG-FGZHOGPDSA-N
SMILES
CN1CCC([C@H]2Nc3cc(F)cc4c3C(=NCC4=O)[C@@H]2c2ccc(F)cc2F)CC1
Aliases
BDBM787058 (preferred) (3R,4R)-4-(2,4-difluorophenyl)-11-fluoro-3-(1-methylpiperidin-4-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one (source_name) BDBM787058 (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:BDBM787058 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM787058 Open - 10.7270/Q28K7FWN
PubChem CID178185440 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC([C@H]2Nc3cc(F)cc4c3C(=NCC4=O)[C@@H]2c2ccc(F)cc2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042827/BDB042827.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042827/BDB042827.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042827/BDB042827.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042827/BDB042827.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042827/BDB042827.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM787058 IC50 1400 nM Low DOI: 10.7270/Q28K7FWN 1