< Back to small molecule database

BDBM214630

E3L009522
Internal ID: BDB009522
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009522/BDB009522.sdf
Basic Properties
Compound ID
E3L009522
Internal ID
BDB009522
Molecular formula
C24H29FN4O3
Molecular weight
440.519000
Exact mass
440.222369
XLogP
2.3669
TPSA
95.1600
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
Ki unknown 0.60000000 nM
1 activity record(s) imported
InChIKey
QMNZVIMRMTZVMS-UHFFFAOYSA-N
SMILES
CCN(CCNC(=O)C1CC1)C(=O)c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F
Aliases
BDBM214630 (preferred) N-[2-(cyclopropanecarbonylamino)ethyl]-N-ethyl-2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzamide (source_name) BDBM214630 (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:BDBM214630 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214630 Open - 10.7270/Q2BZ64XD
PubChem CID69318212 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CCNC(=O)C1CC1)C(=O)c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009522/BDB009522.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009522/BDB009522.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009522/BDB009522.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009522/BDB009522.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009522/BDB009522.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214630 Ki 0.6 nM Very high DOI: 10.7270/Q2BZ64XD 1