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BDBM630952

E3L031524
Internal ID: BDB031524
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB031524/BDB031524.sdf
Basic Properties
Compound ID
E3L031524
Internal ID
BDB031524
Molecular formula
C22H21N5O4
Molecular weight
419.441000
Exact mass
419.159354
XLogP
2.0772
TPSA
113.3500
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 3.60000000 nM
1 activity record(s) imported
InChIKey
BNLCADXSHIVYSV-OAHLLOKOSA-N
SMILES
CNC(=O)c1ccc(O[C@@H]2CCN(Cc3cnc4c(c3)[nH]c(=O)c3ccoc34)C2)cn1
Aliases
BDBM630952 (preferred) N-methyl-5-[(3R)-1-[(4-oxo-5H-furo[3,2-c][1,5]naphthyridin-7-yl)methyl]pyrrolidin-3-yl]oxypyridine-2-carboxamide (source_name) BDBM630952 (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:BDBM630952 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM630952 Open - 10.7270/Q241726C
PubChem CID168188223 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(O[C@@H]2CCN(Cc3cnc4c(c3)[nH]c(=O)c3ccoc34)C2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031524/BDB031524.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031524/BDB031524.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031524/BDB031524.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031524/BDB031524.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031524/BDB031524.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM630952 IC50 3.6 nM Very high DOI: 10.7270/Q241726C 1