< Back to small molecule database

BDBM214586

E3L009478
Internal ID: BDB009478
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009478/BDB009478.sdf
Basic Properties
Compound ID
E3L009478
Internal ID
BDB009478
Molecular formula
C25H33FN4O4
Molecular weight
472.561000
Exact mass
472.248584
XLogP
3.3654
TPSA
104.3900
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
34 / 3
Activity summary
Ki unknown 3.00000000 nM
1 activity record(s) imported
InChIKey
URPNGWQCUXNVCO-UHFFFAOYSA-N
SMILES
CCN(CCNC(=O)OC(C)(C)C)C(=O)c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F
Aliases
BDBM214586 (preferred) tert-butyl N-[2-[ethyl-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoyl]amino]ethyl]carbamate (source_name) BDBM214586 (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:BDBM214586 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214586 Open - 10.7270/Q2BZ64XD
PubChem CID69321181 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CCNC(=O)OC(C)(C)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/BDB009478/BDB009478.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009478/BDB009478.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009478/BDB009478.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009478/BDB009478.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009478/BDB009478.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214586 Ki 3 nM Very high DOI: 10.7270/Q2BZ64XD 1