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BDBM213933

E3L008872
Internal ID: BDB008872
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008872/BDB008872.sdf
Basic Properties
Compound ID
E3L008872
Internal ID
BDB008872
Molecular formula
C22H25FN4O3
Molecular weight
412.465000
Exact mass
412.191069
XLogP
1.7161
TPSA
109.1500
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
Ki unknown 2.70000000 nM
2 activity record(s) imported
InChIKey
AMVVXGQXJQVYMO-UHFFFAOYSA-N
SMILES
NC(=O)C1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)CC1
Aliases
BDBM213933 (preferred) 1-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoyl]piperidine-4-carboxamide (source_name) BDBM213933 (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:BDBM213933 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213933 Open - 10.7270/Q2BZ64XD
PubChem CID59830114 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)C1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008872/BDB008872.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008872/BDB008872.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008872/BDB008872.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008872/BDB008872.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008872/BDB008872.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM213933 Ki 2.7 nM Very high DOI: 10.7270/Q2BZ64XD 2 source records