< Back to small molecule database

BDBM628467

E3L031393
Internal ID: BDB031393
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB031393/BDB031393.sdf
Basic Properties
Compound ID
E3L031393
Internal ID
BDB031393
Molecular formula
C24H27N5O3
Molecular weight
433.512000
Exact mass
433.211390
XLogP
1.8482
TPSA
90.5600
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 3.70000000 nM
2 activity record(s) imported
InChIKey
NHPQRZAGGNPICW-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc(N2CCN(Cc3ccc4c5c(c(=O)[nH]c4c3)CCO5)CC2)c(C)n1
Aliases
BDBM628467 (preferred) N,6-dimethyl-5-[4-[(4-oxo-3,5-dihydro-2H-furo[3,2-c]quinolin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide (source_name) BDBM628467 (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:BDBM628467 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM628467 Open - 10.7270/Q2K93CPN; 10.7270/Q2251PB3
PubChem CID169302763 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(N2CCN(Cc3ccc4c5c(c(=O)[nH]c4c3)CCO5)CC2)c(C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031393/BDB031393.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031393/BDB031393.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031393/BDB031393.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031393/BDB031393.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031393/BDB031393.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM628467 IC50 3.7 nM Very high DOI: 10.7270/Q2251PB3 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM628467 IC50 3.7 nM Very high DOI: 10.7270/Q2K93CPN 1