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BDBM707198

E3L035121
Internal ID: BDB035121
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB035121/BDB035121.sdf
Basic Properties
Compound ID
E3L035121
Internal ID
BDB035121
Molecular formula
C22H33N7O2
Molecular weight
427.553000
Exact mass
427.269573
XLogP
0.1640
TPSA
101.4300
HBA / HBD
6 / 3
Rotatable bonds
4
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 0.71000000 nM
1 activity record(s) imported
InChIKey
ODODZXNIMAPHSI-UHFFFAOYSA-N
SMILES
CCC1CC2N=CC(CN3CCN(C4C=CC(NC(=O)NC)=NC4)CC3)=CC2NC1=O
Aliases
BDBM707198 (preferred) 1-(5-(4-((7-Ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl)piperazin-1-yl)pyridin-2-yl)-3-methylurea (source_name) BDBM707198 (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:BDBM707198 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM707198 Open - 10.7270/Q2542T3K
PubChem CID172991691 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC1CC2N=CC(CN3CCN(C4C=CC(NC(=O)NC)=NC4)CC3)=CC2NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035121/BDB035121.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035121/BDB035121.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035121/BDB035121.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035121/BDB035121.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035121/BDB035121.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM707198 IC50 0.71 nM Very high DOI: 10.7270/Q2542T3K 1