< Back to small molecule database

BDBM419772

E3L017652
Internal ID: BDB017652
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB017652/BDB017652.sdf
Basic Properties
Compound ID
E3L017652
Internal ID
BDB017652
Molecular formula
C25H26FN5O
Molecular weight
431.515000
Exact mass
431.212139
XLogP
3.6077
TPSA
75.1600
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
NPOFZKXRQDDDDY-MRXNPFEDSA-N
SMILES
C[C@@H]1CN(Cc2ccc3c4c(c(=O)[nH]c3c2)CCCN4)CCN1c1ccc(C#N)cc1F
Aliases
BDBM419772 (preferred) 3-fluoro-4-[(2R)-2-methyl-4-[(5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile (source_name) BDBM419772 (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:BDBM419772 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM419772 Open - 10.7270/Q2736T8M
PubChem CID124134656 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(Cc2ccc3c4c(c(=O)[nH]c3c2)CCCN4)CCN1c1ccc(C#N)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017652/BDB017652.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017652/BDB017652.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017652/BDB017652.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017652/BDB017652.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017652/BDB017652.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM419772 IC50 14 nM High DOI: 10.7270/Q2736T8M 1