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BDBM50089866

E3L045562
Internal ID: BDB045562
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045562/BDB045562.sdf
Basic Properties
Compound ID
E3L045562
Internal ID
BDB045562
Molecular formula
C21H19N5O3
Molecular weight
389.415000
Exact mass
389.148789
XLogP
2.2486
TPSA
96.3300
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 220.00000000 nM
2 activity record(s) imported
InChIKey
OWLIGWULYLQYLA-UHFFFAOYSA-N
SMILES
O=C1CCN(c2ccccc2C(=O)NCc2ccc(-n3cccn3)cc2)C(=O)N1
Aliases
BDBM50089866 (preferred) 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide (source_name) BDBM50089866 (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:BDBM50089866 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50089866 Open - 10.1021/acs.jmedchem.5b00432 PMID: 26061013
PubChem CID122177907 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCN(c2ccccc2C(=O)NCc2ccc(-n3cccn3)cc2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045562/BDB045562.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045562/BDB045562.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045562/BDB045562.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045562/BDB045562.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045562/BDB045562.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50089866 IC50 224 nM Moderate DOI: 10.1021/acs.jmedchem.5b00432
PMID: 26061013 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50089866 IC50 220 nM Moderate DOI: 10.1021/acs.jmedchem.5b00432
PMID: 26061013 		1