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BDBM130139

E3L005597
Internal ID: BDB005597
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB005597/BDB005597.sdf
Basic Properties
Compound ID
E3L005597
Internal ID
BDB005597
Molecular formula
C19H25N3O3
Molecular weight
343.427000
Exact mass
343.189592
XLogP
2.2712
TPSA
74.4300
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 480.00000000 nM
2 activity record(s) imported
InChIKey
LJYZXJGMLFHEIR-UHFFFAOYSA-N
SMILES
CCOC(=O)CCN(C)Cc1ccc2c3c(c(=O)[nH]c2c1)CCCN3
Aliases
BDBM130139 (preferred) ethyl 3-[methyl-[(5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]amino]propanoate (source_name) BDBM130139 (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:BDBM130139 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM130139 Open - 10.7270/Q2SQ8Z3Z
PubChem CID58424945 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)CCN(C)Cc1ccc2c3c(c(=O)[nH]c2c1)CCCN3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005597/BDB005597.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005597/BDB005597.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005597/BDB005597.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005597/BDB005597.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005597/BDB005597.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM130139 IC50 540 nM Moderate DOI: 10.7270/Q2SQ8Z3Z 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM130139 IC50 480 nM Moderate DOI: 10.7270/Q2SQ8Z3Z 1