< Back to small molecule database

BDBM130126

E3L005584
Internal ID: BDB005584
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB005584/BDB005584.sdf
Basic Properties
Compound ID
E3L005584
Internal ID
BDB005584
Molecular formula
C17H21N3O
Molecular weight
283.375000
Exact mass
283.168462
XLogP
2.4820
TPSA
48.1300
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
21 / 4
Activity summary
IC50 unknown 60.00000000 nM
2 activity record(s) imported
InChIKey
UKEYGRHQVLCOHV-UHFFFAOYSA-N
SMILES
O=c1[nH]c2cc(CN3CCCC3)ccc2c2c1CCCN2
Aliases
BDBM130126 (preferred) 8-(pyrrolidin-1-ylmethyl)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one (source_name) BDBM130126 (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:BDBM130126 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM130126 Open - 10.7270/Q2SQ8Z3Z
PubChem CID58424964 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2cc(CN3CCCC3)ccc2c2c1CCCN2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005584/BDB005584.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005584/BDB005584.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005584/BDB005584.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005584/BDB005584.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005584/BDB005584.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM130126 IC50 60 nM High DOI: 10.7270/Q2SQ8Z3Z 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM130126 IC50 760 nM Moderate DOI: 10.7270/Q2SQ8Z3Z 1