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BDBM301930

E3L013377
Internal ID: BDB013377
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB013377/BDB013377.sdf
Basic Properties
Compound ID
E3L013377
Internal ID
BDB013377
Molecular formula
C23H21FN2O
Molecular weight
360.432000
Exact mass
360.163792
XLogP
4.5700
TPSA
56.6500
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 36.00000000 nM
1 activity record(s) imported
InChIKey
CQDSSYSRDXRGLW-HSZRJFAPSA-N
SMILES
C[C@](C#N)(Cc1cccc(F)c1)c1ccc2c3c(c(=O)[nH]c2c1)CCCC3
Aliases
BDBM301930 (preferred) (2S)-3-(3-fluorophenyl)-2-methyl-2-(6-oxo-7,8,9,10-tetrahydro-5H-phenanthridin-3-yl)propanenitrile (source_name) BDBM301930 (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:BDBM301930 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM301930 Open - 10.7270/Q2M90BQV
PubChem CID44515031 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@](C#N)(Cc1cccc(F)c1)c1ccc2c3c(c(=O)[nH]c2c1)CCCC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013377/BDB013377.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013377/BDB013377.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013377/BDB013377.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013377/BDB013377.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013377/BDB013377.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM301930 IC50 36 nM High DOI: 10.7270/Q2M90BQV 1