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Fuzuloparib

E3L008498
Internal ID: BDB008498
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008498/BDB008498.sdf
Basic Properties
Compound ID
E3L008498
Internal ID
BDB008498
Molecular formula
C22H16F4N6O2
Molecular weight
472.402000
Exact mass
472.127087
XLogP
2.9193
TPSA
96.7700
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 1.50000000 nM
9 activity record(s) imported
InChIKey
XJGXCBHXFWBOTN-UHFFFAOYSA-N
SMILES
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2nc(C(F)(F)F)nc2C1
Aliases
BDBM209857 (preferred) Fuzuloparib (source_name) BDBM209857 (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:BDBM209857 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM209857 Open - 10.7270/Q2Z60MWG; 10.7270/Q2Q24279; 10.7270/Q2JS9VNS; 10.1039/d3md00751k; 10.1021/acs.jmedchem.3c00821; 10.1021/acs.jmedchem.3c01152; 10.7270/Q2TM7GRK; 10.7270/Q2Z3248B; 10.7270/Q2QC086X PMID: 32717529; 38516606; 37605459; 37843892; 38776379; 38477575; 38838546
PubChem CID56649297 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2nc(C(F)(F)F)nc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008498/BDB008498.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008498/BDB008498.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008498/BDB008498.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008498/BDB008498.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008498/BDB008498.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM209857 IC50 1.5 nM Very high DOI: 10.7270/Q2QC086X
PMID: 38838546 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM209857 IC50 1.5 nM Very high DOI: 10.1021/acs.jmedchem.3c00821
PMID: 37605459 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM209857 IC50 1.5 nM Very high DOI: 10.1021/acs.jmedchem.3c01152
PMID: 37843892 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM209857 IC50 1.5 nM Very high DOI: 10.1039/d3md00751k
PMID: 38516606 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM209857 IC50 1.5 nM Very high DOI: 10.7270/Q2JS9VNS
PMID: 32717529 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM209857 IC50 1.5 nM Very high DOI: 10.7270/Q2Z3248B
PMID: 38477575 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM209857 IC50 1.5 nM Very high DOI: 10.7270/Q2TM7GRK
PMID: 38776379 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM209857 IC50 10 nM Very high DOI: 10.7270/Q2Q24279 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM209857 IC50 10 nM Very high DOI: 10.7270/Q2Z60MWG 1