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BDBM214130

E3L009057
Internal ID: BDB009057
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009057/BDB009057.sdf
Basic Properties
Compound ID
E3L009057
Internal ID
BDB009057
Molecular formula
C23H19ClF3N3O2
Molecular weight
461.871000
Exact mass
461.111789
XLogP
5.1640
TPSA
74.8500
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
32 / 4
Activity summary
Ki unknown 43.00000000 nM
1 activity record(s) imported
InChIKey
BKZWDSYIZGNWNQ-UHFFFAOYSA-N
SMILES
O=C(Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)c1cc(C(F)(F)F)ccc1Cl
Aliases
BDBM214130 (preferred) 2-chloro-N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-5-(trifluoromethyl)benzamide (source_name) BDBM214130 (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:BDBM214130 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214130 Open - 10.7270/Q2BZ64XD
PubChem CID69047893 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)c1cc(C(F)(F)F)ccc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009057/BDB009057.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009057/BDB009057.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009057/BDB009057.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009057/BDB009057.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009057/BDB009057.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214130 Ki 43 nM High DOI: 10.7270/Q2BZ64XD 1