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BDBM50545152

E3L060061
Internal ID: BDB060061
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB060061/BDB060061.sdf
Basic Properties
Compound ID
E3L060061
Internal ID
BDB060061
Molecular formula
C28H25F2N5O3
Molecular weight
517.536000
Exact mass
517.192546
XLogP
3.8652
TPSA
121.1800
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 2.60000000 nM
1 activity record(s) imported
InChIKey
GXXMDTMOEKZYDT-UHFFFAOYSA-N
SMILES
Nc1cc(F)ccc1NC(=O)C1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
Aliases
BDBM50545152 (preferred) N-(2-amino-4-fluorophenyl)-1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidine-4-carboxamide (source_name) BDBM50545152 (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:BDBM50545152 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50545152 Open - 10.1016/j.bmcl.2020.127036 PMID: 32088129
PubChem CID156012470 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1cc(F)ccc1NC(=O)C1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060061/BDB060061.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060061/BDB060061.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060061/BDB060061.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060061/BDB060061.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060061/BDB060061.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50545152 IC50 2.6 nM Very high DOI: 10.1016/j.bmcl.2020.127036
PMID: 32088129 		1