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BDBM320264

E3L014183
Internal ID: BDB014183
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB014183/BDB014183.sdf
Basic Properties
Compound ID
E3L014183
Internal ID
BDB014183
Molecular formula
C27H24FN7O2
Molecular weight
497.534000
Exact mass
497.197551
XLogP
3.1951
TPSA
110.8700
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 9.00000000 nM
1 activity record(s) imported
InChIKey
QKWNJALBCIBHLT-UHFFFAOYSA-N
SMILES
Cc1nc2nc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)ccc2[nH]1
Aliases
BDBM320264 (preferred) 4-[[4-fluoro-3-[4-(2-methyl-1H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM320264 (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:BDBM320264 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM320264 Open - 10.7270/Q26T0PRW
PubChem CID122632829 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2nc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)ccc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014183/BDB014183.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014183/BDB014183.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014183/BDB014183.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014183/BDB014183.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014183/BDB014183.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM320264 IC50 9 nM Very high DOI: 10.7270/Q26T0PRW 1