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BDBM130113

E3L005571
Internal ID: BDB005571
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB005571/BDB005571.sdf
Basic Properties
Compound ID
E3L005571
Internal ID
BDB005571
Molecular formula
C18H25N3O2
Molecular weight
315.417000
Exact mass
315.194677
XLogP
2.0676
TPSA
46.5000
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 1070.00000000 nM
1 activity record(s) imported
InChIKey
SQKJYRRCTGPWGN-UHFFFAOYSA-N
SMILES
COCn1c(=O)c2c(c3cc(CCN(C)C)ccc31)NCCC2
Aliases
BDBM130113 (preferred) 9-[2-(Dimethylamino)ethyl]-6-(methoxymethyl)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridine-5(6H)-one (source_name) BDBM130113 (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:BDBM130113 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM130113 Open - 10.7270/Q2SQ8Z3Z
PubChem CID58424861 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCn1c(=O)c2c(c3cc(CCN(C)C)ccc31)NCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005571/BDB005571.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005571/BDB005571.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005571/BDB005571.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005571/BDB005571.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005571/BDB005571.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM130113 IC50 1070 nM Low DOI: 10.7270/Q2SQ8Z3Z 1