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BDBM767568

E3L040859
Internal ID: BDB040859
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB040859/BDB040859.sdf
Basic Properties
Compound ID
E3L040859
Internal ID
BDB040859
Molecular formula
C22H28F3N5O
Molecular weight
435.494000
Exact mass
435.224595
XLogP
1.3154
TPSA
42.0600
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
FRTYCOFZECQXQT-UHFFFAOYSA-N
SMILES
CC1C(=O)NC2C(F)=C(CN3CCN(C4C=CCN(C)C4F)CC3)C=C3C(F)=CN1C32
Aliases
BDBM767568 (preferred) 3,7-difluoro-6-[[4-(2-fluoro-1-methyl-3,6-dihydro-2H-pyridin-3-yl)piperazin-1-yl]methyl]-11-methyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6-trien-10-one (source_name) BDBM767568 (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:BDBM767568 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM767568 Open - 10.7270/Q22230J7
PubChem CID177821791 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1C(=O)NC2C(F)=C(CN3CCN(C4C=CCN(C)C4F)CC3)C=C3C(F)=CN1C32 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040859/BDB040859.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040859/BDB040859.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040859/BDB040859.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040859/BDB040859.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040859/BDB040859.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM767568 IC50 2 nM Very high DOI: 10.7270/Q22230J7 1