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BDBM595791

E3L029700
Internal ID: BDB029700
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB029700/BDB029700.sdf
Basic Properties
Compound ID
E3L029700
Internal ID
BDB029700
Molecular formula
C23H28N6O2
Molecular weight
420.517000
Exact mass
420.227374
XLogP
2.2578
TPSA
94.2200
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 6.60000000 nM
1 activity record(s) imported
InChIKey
VPAMXHQRZJKFAD-CVEARBPZSA-N
SMILES
CNC(=O)c1ccc(N2CCN([C@@H](C)c3cnc4cc(C)c(=O)[nH]c4c3)C[C@H]2C)cn1
Aliases
BDBM595791 (preferred) N-methyl-5-[(2R)-2-methyl-4-[(1S)-1-(7-methyl-6-oxo-5H-1,5-naphthyridin-3-yl)ethyl]piperazin-1-yl]pyridine-2-carboxamide (source_name) BDBM595791 (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:BDBM595791 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM595791 Open - 10.7270/Q2W95F3D
PubChem CID169665440 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(N2CCN([C@@H](C)c3cnc4cc(C)c(=O)[nH]c4c3)C[C@H]2C)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029700/BDB029700.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029700/BDB029700.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029700/BDB029700.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029700/BDB029700.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029700/BDB029700.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM595791 IC50 6.6 nM Very high DOI: 10.7270/Q2W95F3D 1