< Back to small molecule database

BDBM213895

E3L008835
Internal ID: BDB008835
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008835/BDB008835.sdf
Basic Properties
Compound ID
E3L008835
Internal ID
BDB008835
Molecular formula
C17H19FN4O2
Molecular weight
330.363000
Exact mass
330.149204
XLogP
1.2758
TPSA
100.8700
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
Ki unknown 2.00000000 nM
2 activity record(s) imported
InChIKey
HDGYJISUWFYFTJ-UHFFFAOYSA-N
SMILES
NCC(=O)Nc1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F
Aliases
BDBM213895 (preferred) 2-amino-N-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]acetamide (source_name) BDBM213895 (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:BDBM213895 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213895 Open - 10.7270/Q2BZ64XD
PubChem CID25006087 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCC(=O)Nc1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008835/BDB008835.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008835/BDB008835.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008835/BDB008835.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008835/BDB008835.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008835/BDB008835.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM213895 Ki 2 nM Very high DOI: 10.7270/Q2BZ64XD 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM213895 Ki 2.9 nM Very high DOI: 10.7270/Q2BZ64XD 1