< Back to small molecule database

BDBM419822

E3L017702
Internal ID: BDB017702
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB017702/BDB017702.sdf
Basic Properties
Compound ID
E3L017702
Internal ID
BDB017702
Molecular formula
C23H25ClN6O
Molecular weight
436.947000
Exact mass
436.177837
XLogP
3.1828
TPSA
77.1500
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
31 / 6
Activity summary
IC50 unknown 4.82000000 nM
1 activity record(s) imported
InChIKey
WPSFTNDXYZENJA-UHFFFAOYSA-N
SMILES
O=c1[nH]c2cc(CN3C4CCC3CN(c3ccc(Cl)nn3)C4)ccc2c2c1CCCN2
Aliases
BDBM419822 (preferred) 8-[[3-(6-chloropyridazin-3-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one (source_name) BDBM419822 (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:BDBM419822 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM419822 Open - 10.7270/Q2736T8M
PubChem CID124134778 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2cc(CN3C4CCC3CN(c3ccc(Cl)nn3)C4)ccc2c2c1CCCN2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017702/BDB017702.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017702/BDB017702.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017702/BDB017702.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017702/BDB017702.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017702/BDB017702.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM419822 IC50 4.82 nM Very high DOI: 10.7270/Q2736T8M 1