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BDBM767570

E3L040861
Internal ID: BDB040861
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB040861/BDB040861.sdf
Basic Properties
Compound ID
E3L040861
Internal ID
BDB040861
Molecular formula
C22H26F2N6O2
Molecular weight
444.486000
Exact mass
444.208531
XLogP
0.7699
TPSA
94.8000
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 < 1.00000000 nM
1 activity record(s) imported
InChIKey
FDVALHOZSZSRPJ-OQXCUPQDSA-N
SMILES
C[C@H]1C(=O)NC2CC(CN3CCN(c4ccc(C(N)=O)nc4F)CC3)C=C3C(F)=CN1C32
Aliases
BDBM767570 (preferred) 6-fluoro-5-[4-[[(11S)-3-fluoro-11-methyl-10-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4-dien-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide (source_name) BDBM767570 (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:BDBM767570 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM767570 Open - 10.7270/Q22230J7
PubChem CID177821793 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1C(=O)NC2CC(CN3CCN(c4ccc(C(N)=O)nc4F)CC3)C=C3C(F)=CN1C32 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040861/BDB040861.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040861/BDB040861.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040861/BDB040861.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040861/BDB040861.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040861/BDB040861.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM767570 IC50 <1 nM Very high DOI: 10.7270/Q22230J7 1