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BDBM50501881

E3L058061
Internal ID: BDB058061
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB058061/BDB058061.sdf
Basic Properties
Compound ID
E3L058061
Internal ID
BDB058061
Molecular formula
C27H21F3N4O4
Molecular weight
522.483000
Exact mass
522.151490
XLogP
3.7779
TPSA
105.8300
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
38 / 5
Activity summary
IC50 > 50.00000000 nM
1 activity record(s) imported
InChIKey
NFOOYMZGCQQJRU-QNGOZBTKSA-N
SMILES
NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCN(c4ncccc4C(F)(F)F)CC3)cc1)C2=O
Aliases
BDBM50501881 (preferred) (2Z)-3-oxo-2-[[4-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]phenyl]methylidene]-1-benzofuran-7-carboxamide (source_name) BDBM50501881 (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:BDBM50501881 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50501881 Open - 10.1021/acs.jmedchem.8b01709 PMID: 31042381
PubChem CID155543913 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCN(c4ncccc4C(F)(F)F)CC3)cc1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058061/BDB058061.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058061/BDB058061.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058061/BDB058061.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058061/BDB058061.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058061/BDB058061.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50501881 IC50 >50 nM Uncertain DOI: 10.1021/acs.jmedchem.8b01709
PMID: 31042381 		1