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BDBM757050

E3L039683
Internal ID: BDB039683
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB039683/BDB039683.sdf
Basic Properties
Compound ID
E3L039683
Internal ID
BDB039683
Molecular formula
C25H28N6O3
Molecular weight
460.538000
Exact mass
460.222289
XLogP
1.8559
TPSA
103.4500
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 0.30000000 nM
1 activity record(s) imported
InChIKey
NVELEVIIIBFNQK-LEWJYISDSA-N
SMILES
CNC(=O)c1ccc(N2CCN(Cc3cnc4c5c(c(=O)[nH]c4c3)OCCC5)[C@H]3CC[C@H]32)cn1
Aliases
BDBM757050 (preferred) N-methyl-5-[(1R,6S)-5-[(6-oxo-5,8,9,10-tetrahydropyrano[2,3-c][1,5]naphthyridin-3-yl)methyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]pyridine-2-carboxamide (source_name) BDBM757050 (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:BDBM757050 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM757050 Open - 10.7270/Q24M9997
PubChem CID168984419 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(N2CCN(Cc3cnc4c5c(c(=O)[nH]c4c3)OCCC5)[C@H]3CC[C@H]32)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039683/BDB039683.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039683/BDB039683.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039683/BDB039683.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039683/BDB039683.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039683/BDB039683.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM757050 IC50 0.3 nM Very high DOI: 10.7270/Q24M9997 1