< Back to small molecule database

BDBM213937

E3L008876
Internal ID: BDB008876
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008876/BDB008876.sdf
Basic Properties
Compound ID
E3L008876
Internal ID
BDB008876
Molecular formula
C21H27FN4O2
Molecular weight
386.471000
Exact mass
386.211804
XLogP
2.0122
TPSA
69.3000
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
Ki unknown 3.60000000 nM
2 activity record(s) imported
InChIKey
VCUQZGMKGHRZJY-UHFFFAOYSA-N
SMILES
CN(C)CCN(C)C(=O)c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F
Aliases
BDBM213937 (preferred) N-[2-(dimethylamino)ethyl]-2-fluoro-N-methyl-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzamide (source_name) BDBM213937 (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:BDBM213937 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213937 Open - 10.7270/Q2BZ64XD
PubChem CID59830108 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCN(C)C(=O)c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008876/BDB008876.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008876/BDB008876.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008876/BDB008876.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008876/BDB008876.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008876/BDB008876.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM213937 Ki 3.6 nM Very high DOI: 10.7270/Q2BZ64XD 2 source records