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BDBM595802

E3L029710
Internal ID: BDB029710
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB029710/BDB029710.sdf
Basic Properties
Compound ID
E3L029710
Internal ID
BDB029710
Molecular formula
C24H24N6O3
Molecular weight
444.495000
Exact mass
444.190989
XLogP
2.2787
TPSA
107.3600
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
33 / 6
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
FEUFMNKHMUNHIA-UHFFFAOYSA-N
SMILES
O=C(NC1CC1)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)c3ccoc34)CC2)cn1
Aliases
BDBM595802 (preferred) N-cyclopropyl-5-[4-[(4-oxo-5H-furo[3,2-c][1,5]naphthyridin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide (source_name) BDBM595802 (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:BDBM595802 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM595802 Open - 10.7270/Q2W95F3D
PubChem CID166089018 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC1CC1)c1ccc(N2CCN(Cc3cnc4c(c3)[nH]c(=O)c3ccoc34)CC2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029710/BDB029710.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029710/BDB029710.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029710/BDB029710.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029710/BDB029710.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029710/BDB029710.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM595802 IC50 11 nM High DOI: 10.7270/Q2W95F3D 1