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BDBM756575

E3L039576
Internal ID: BDB039576
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB039576/BDB039576.sdf
Basic Properties
Compound ID
E3L039576
Internal ID
BDB039576
Molecular formula
C24H24FN5O2S
Molecular weight
465.554000
Exact mass
465.163474
XLogP
3.2671
TPSA
81.3300
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 0.66000000 nM
1 activity record(s) imported
InChIKey
OIUDYISXHDWWQJ-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc(N2CCN(Cc3cc(F)c4c(c3)[nH]c(=O)c3cscc34)CC2)c(C)n1
Aliases
BDBM756575 (preferred) 5-[4-[(9-fluoro-4-oxo-5H-thieno[3,4-c]quinolin-7-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide (source_name) BDBM756575 (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:BDBM756575 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM756575 Open - 10.7270/Q2X3536V
PubChem CID171572868 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(N2CCN(Cc3cc(F)c4c(c3)[nH]c(=O)c3cscc34)CC2)c(C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039576/BDB039576.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039576/BDB039576.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039576/BDB039576.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039576/BDB039576.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039576/BDB039576.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM756575 IC50 0.66 nM Very high DOI: 10.7270/Q2X3536V 1