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BDBM214625

E3L009517
Internal ID: BDB009517
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009517/BDB009517.sdf
Basic Properties
Compound ID
E3L009517
Internal ID
BDB009517
Molecular formula
C26H25ClFN5O3
Molecular weight
509.969000
Exact mass
509.162996
XLogP
3.0252
TPSA
99.2600
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
36 / 5
Activity summary
Ki unknown 1.50000000 nM
1 activity record(s) imported
InChIKey
NTDMHVWSUWRBHH-UHFFFAOYSA-N
SMILES
O=C(c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F)N1CCN(C(=O)c2cccnc2Cl)CC1
Aliases
BDBM214625 (preferred) 4-[[3-[4-(2-chloropyridine-3-carbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM214625 (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:BDBM214625 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214625 Open - 10.7270/Q2BZ64XD
PubChem CID87782059 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)c3c2CCCC3)ccc1F)N1CCN(C(=O)c2cccnc2Cl)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009517/BDB009517.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009517/BDB009517.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009517/BDB009517.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009517/BDB009517.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009517/BDB009517.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214625 Ki 1.5 nM Very high DOI: 10.7270/Q2BZ64XD 1