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BDBM191989

E3L008008
Internal ID: BDB008008
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008008/BDB008008.sdf
Basic Properties
Compound ID
E3L008008
Internal ID
BDB008008
Molecular formula
C26H25F3N4O4
Molecular weight
514.504000
Exact mass
514.182790
XLogP
3.9644
TPSA
95.6000
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 13.00000000 nM
2 activity record(s) imported
InChIKey
QJQDIQKTDSBMOB-UHFFFAOYSA-N
SMILES
O=C(c1cc(Oc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CCC(F)(F)CC2)CC1
Aliases
BDBM191989 (preferred) 4-[3-[4-(4,4-difluorocyclohexanecarbonyl)piperazine-1-carbonyl]-4-fluorophenoxy]-2H-phthalazin-1-one (source_name) BDBM191989 (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:BDBM191989 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM191989 Open - 10.7270/Q22F7M7Z; 10.7270/Q2611292
PubChem CID117676259 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cc(Oc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CCC(F)(F)CC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008008/BDB008008.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008008/BDB008008.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008008/BDB008008.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008008/BDB008008.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008008/BDB008008.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM191989 IC50 13 nM High DOI: 10.7270/Q22F7M7Z 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM191989 IC50 13 nM High DOI: 10.7270/Q2611292 1