< Back to small molecule database

BDBM707220

E3L035143
Internal ID: BDB035143
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB035143/BDB035143.sdf
Basic Properties
Compound ID
E3L035143
Internal ID
BDB035143
Molecular formula
C24H32N6O3
Molecular weight
452.559000
Exact mass
452.253589
XLogP
2.2086
TPSA
99.1600
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 0.96000000 nM
1 activity record(s) imported
InChIKey
PWWAYUBHWQTUDO-UHFFFAOYSA-N
SMILES
CCC1=CC2N=CC(CN3CCN(c4ccc(NC(=O)OC5CC5)nc4)CC3)CC2NC1=O
Aliases
BDBM707220 (preferred) Cyclopropyl(5-(4-((7-ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl) piperazin-1-yl)pyridin-2-yl)carbamate (source_name) BDBM707220 (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:BDBM707220 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM707220 Open - 10.7270/Q2542T3K
PubChem CID172991711 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC1=CC2N=CC(CN3CCN(c4ccc(NC(=O)OC5CC5)nc4)CC3)CC2NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035143/BDB035143.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035143/BDB035143.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035143/BDB035143.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035143/BDB035143.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035143/BDB035143.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM707220 IC50 0.96 nM Very high DOI: 10.7270/Q2542T3K 1