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BDBM419761

E3L017641
Internal ID: BDB017641
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB017641/BDB017641.sdf
Basic Properties
Compound ID
E3L017641
Internal ID
BDB017641
Molecular formula
C23H27N5O3S
Molecular weight
453.568000
Exact mass
453.183461
XLogP
2.8416
TPSA
90.5600
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 58.00000000 nM
1 activity record(s) imported
InChIKey
WQVZBZQCVBIXLT-UHFFFAOYSA-N
SMILES
CCOC(=O)c1csc(N2CCN(Cc3ccc4c5c(c(=O)[nH]c4c3)CCCN5)CC2)n1
Aliases
BDBM419761 (preferred) ethyl 2-[4-[(5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate (source_name) BDBM419761 (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:BDBM419761 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM419761 Open - 10.7270/Q2736T8M
PubChem CID124134887 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1csc(N2CCN(Cc3ccc4c5c(c(=O)[nH]c4c3)CCCN5)CC2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017641/BDB017641.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017641/BDB017641.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017641/BDB017641.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017641/BDB017641.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017641/BDB017641.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM419761 IC50 58 nM High DOI: 10.7270/Q2736T8M 1