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BDBM213929

E3L008868
Internal ID: BDB008868
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008868/BDB008868.sdf
Basic Properties
Compound ID
E3L008868
Internal ID
BDB008868
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 3.00000000 nM
2 activity record(s) imported
InChIKey
NWOSRTBTIGNLCQ-UHFFFAOYSA-N
SMILES
NC(=O)C1CCCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)C1
Aliases
BDBM213929 (preferred) 1-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoyl]piperidine-3-carboxamide (source_name) BDBM213929 (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:BDBM213929 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213929 Open - 10.7270/Q2BZ64XD
PubChem CID59830118 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)C1CCCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008868/BDB008868.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008868/BDB008868.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008868/BDB008868.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008868/BDB008868.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008868/BDB008868.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM213929 Ki 3 nM Very high DOI: 10.7270/Q2BZ64XD 2 source records