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Mefuparib

E3L059786
Internal ID: BDB059786
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB059786/BDB059786.sdf
Basic Properties
Compound ID
E3L059786
Internal ID
BDB059786
Molecular formula
C17H15FN2O2
Molecular weight
298.317000
Exact mass
298.111756
XLogP
3.0572
TPSA
68.2600
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 3.20000000 nM
2 activity record(s) imported
InChIKey
ROBJKLPZIPNAMV-UHFFFAOYSA-N
SMILES
CNCc1ccc(-c2cc3cc(F)cc(C(N)=O)c3o2)cc1
Aliases
BDBM50536936 (preferred) Mefuparib (source_name) BDBM50536936 (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:BDBM50536936 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50536936 Open - 10.1016/j.ejmech.2019.01.024; 10.7270/Q2JS9VNS PMID: 30684797; 32717529
PubChem CID71488522 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNCc1ccc(-c2cc3cc(F)cc(C(N)=O)c3o2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059786/BDB059786.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059786/BDB059786.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059786/BDB059786.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059786/BDB059786.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059786/BDB059786.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50536936 IC50 3.2 nM Very high DOI: 10.7270/Q2JS9VNS
PMID: 32717529 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50536936 IC50 3.2 nM Very high DOI: 10.1016/j.ejmech.2019.01.024
PMID: 30684797 		1