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BDBM595751

E3L029665
Internal ID: BDB029665
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB029665/BDB029665.sdf
Basic Properties
Compound ID
E3L029665
Internal ID
BDB029665
Molecular formula
C22H24N6O3
Molecular weight
420.473000
Exact mass
420.190989
XLogP
1.0693
TPSA
103.4500
HBA / HBD
7 / 2
Rotatable bonds
3
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 8.40000000 nM
1 activity record(s) imported
InChIKey
LUEKTFALTSGELH-HNNXBMFYSA-N
SMILES
CNC(=O)c1ccc2c(n1)OC[C@@H]1CN(Cc3cnc4cc(C)c(=O)[nH]c4c3)CCN21
Aliases
BDBM595751 (preferred) (10S)-N-methyl-12-[(7-methyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-8-oxa-1,6,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide (source_name) BDBM595751 (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:BDBM595751 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM595751 Open - 10.7270/Q2W95F3D
PubChem CID166088918 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc2c(n1)OC[C@@H]1CN(Cc3cnc4cc(C)c(=O)[nH]c4c3)CCN21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029665/BDB029665.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029665/BDB029665.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029665/BDB029665.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029665/BDB029665.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029665/BDB029665.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM595751 IC50 8.4 nM Very high DOI: 10.7270/Q2W95F3D 1