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BDBM130157

E3L005613
Internal ID: BDB005613
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB005613/BDB005613.sdf
Basic Properties
Compound ID
E3L005613
Internal ID
BDB005613
Molecular formula
C16H21N3O2
Molecular weight
287.363000
Exact mass
287.163377
XLogP
2.0043
TPSA
66.1500
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 50.00000000 nM
1 activity record(s) imported
InChIKey
DFBPIFQOMUHXOV-UHFFFAOYSA-N
SMILES
CCNCc1cc(OC)c2c3c(c(=O)[nH]c2c1)CCCN3
Aliases
BDBM130157 (preferred) 8-(ethylaminomethyl)-10-methoxy-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one (source_name) BDBM130157 (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:BDBM130157 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM130157 Open - 10.7270/Q2SQ8Z3Z
PubChem CID67381035 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNCc1cc(OC)c2c3c(c(=O)[nH]c2c1)CCCN3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005613/BDB005613.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005613/BDB005613.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005613/BDB005613.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005613/BDB005613.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005613/BDB005613.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM130157 IC50 50 nM High DOI: 10.7270/Q2SQ8Z3Z 1