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BDBM786993

E3L042762
Internal ID: BDB042762
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB042762/BDB042762.sdf
Basic Properties
Compound ID
E3L042762
Internal ID
BDB042762
Molecular formula
C18H12F2N4O
Molecular weight
338.317000
Exact mass
338.097917
XLogP
3.0189
TPSA
81.5700
HBA / HBD
4 / 2
Rotatable bonds
1
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 35.00000000 nM
1 activity record(s) imported
InChIKey
HYWZPPOPVLBCTQ-VXJOIVPMSA-N
SMILES
C[C@@H]1Nc2cc(F)cc3c(=O)[nH]nc(c23)[C@H]1c1ccc(C#N)cc1F
Aliases
BDBM786993 (preferred) 3-fluoro-4-[(11S,12S)-7-fluoro-11-methyl-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-12-yl]benzonitrile (source_name) BDBM786993 (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:BDBM786993 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM786993 Open - 10.7270/Q28K7FWN
PubChem CID170450077 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1Nc2cc(F)cc3c(=O)[nH]nc(c23)[C@H]1c1ccc(C#N)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042762/BDB042762.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042762/BDB042762.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042762/BDB042762.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042762/BDB042762.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042762/BDB042762.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM786993 IC50 35 nM High DOI: 10.7270/Q28K7FWN 1