< Back to small molecule database

BDBM419812

E3L017692
Internal ID: BDB017692
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB017692/BDB017692.sdf
Basic Properties
Compound ID
E3L017692
Internal ID
BDB017692
Molecular formula
C25H27N5O
Molecular weight
413.525000
Exact mass
413.221560
XLogP
3.6897
TPSA
67.1600
HBA / HBD
4 / 3
Rotatable bonds
3
Heavy atoms / rings
31 / 6
Activity summary
IC50 unknown 2.49000000 nM
1 activity record(s) imported
InChIKey
WPTNASIDXWQCDG-UHFFFAOYSA-N
SMILES
O=c1[nH]c2cc(CN3CCN(c4ccc5cc[nH]c5c4)CC3)ccc2c2c1CCCN2
Aliases
BDBM419812 (preferred) 8-[[4-(1H-indol-6-yl)piperazin-1-yl]methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one (source_name) BDBM419812 (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:BDBM419812 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM419812 Open - 10.7270/Q2736T8M
PubChem CID124134662 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2cc(CN3CCN(c4ccc5cc[nH]c5c4)CC3)ccc2c2c1CCCN2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017692/BDB017692.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017692/BDB017692.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017692/BDB017692.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017692/BDB017692.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017692/BDB017692.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM419812 IC50 2.49 nM Very high DOI: 10.7270/Q2736T8M 1