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BDBM419845

E3L017725
Internal ID: BDB017725
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB017725/BDB017725.sdf
Basic Properties
Compound ID
E3L017725
Internal ID
BDB017725
Molecular formula
C22H22FN5OS
Molecular weight
423.517000
Exact mass
423.152910
XLogP
3.2807
TPSA
75.1600
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 5.04000000 nM
1 activity record(s) imported
InChIKey
BRHAGWRGTMVKQA-UHFFFAOYSA-N
SMILES
N#Cc1ccc(N2CCN(Cc3cc(F)c4c5c(c(=O)[nH]c4c3)CCCN5)CC2)s1
Aliases
BDBM419845 (preferred) 5-[4-[(10-fluoro-5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]thiophene-2-carbonitrile (source_name) BDBM419845 (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:BDBM419845 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM419845 Open - 10.7270/Q2736T8M
PubChem CID124134789 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(N2CCN(Cc3cc(F)c4c5c(c(=O)[nH]c4c3)CCCN5)CC2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017725/BDB017725.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017725/BDB017725.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017725/BDB017725.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017725/BDB017725.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017725/BDB017725.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM419845 IC50 5.04 nM Very high DOI: 10.7270/Q2736T8M 1