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BDBM213984

E3L008920
Internal ID: BDB008920
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008920/BDB008920.sdf
Basic Properties
Compound ID
E3L008920
Internal ID
BDB008920
Molecular formula
C24H30FN3O2
Molecular weight
411.521000
Exact mass
411.232205
XLogP
4.6776
TPSA
74.8500
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
Ki unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
PEVVKPDZQSQLBV-UHFFFAOYSA-N
SMILES
O=C(CCC1CCCCC1)Nc1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F
Aliases
BDBM213984 (preferred) 3-cyclohexyl-N-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]propanamide (source_name) BDBM213984 (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:BDBM213984 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213984 Open - 10.7270/Q2BZ64XD
PubChem CID25006088 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCC1CCCCC1)Nc1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008920/BDB008920.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008920/BDB008920.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008920/BDB008920.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008920/BDB008920.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008920/BDB008920.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM213984 Ki 14 nM High DOI: 10.7270/Q2BZ64XD 1