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BDBM419801

E3L017681
Internal ID: BDB017681
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB017681/BDB017681.sdf
Basic Properties
Compound ID
E3L017681
Internal ID
BDB017681
Molecular formula
C21H22N6OS
Molecular weight
406.515000
Exact mass
406.157580
XLogP
2.5366
TPSA
88.0500
HBA / HBD
7 / 2
Rotatable bonds
3
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 86.00000000 nM
1 activity record(s) imported
InChIKey
VOQLJAINULFPEC-UHFFFAOYSA-N
SMILES
N#Cc1csc(N2CCN(Cc3ccc4c5c(c(=O)[nH]c4c3)CCCN5)CC2)n1
Aliases
BDBM419801 (preferred) 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-carbonitrile (source_name) BDBM419801 (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:BDBM419801 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM419801 Open - 10.7270/Q2736T8M
PubChem CID124134747 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1csc(N2CCN(Cc3ccc4c5c(c(=O)[nH]c4c3)CCCN5)CC2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017681/BDB017681.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017681/BDB017681.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017681/BDB017681.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017681/BDB017681.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017681/BDB017681.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM419801 IC50 86 nM High DOI: 10.7270/Q2736T8M 1