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BDBM191174

E3L007967
Internal ID: BDB007967
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB007967/BDB007967.sdf
Basic Properties
Compound ID
E3L007967
Internal ID
BDB007967
Molecular formula
C24H26FN5O4
Molecular weight
467.501000
Exact mass
467.196883
XLogP
1.4288
TPSA
119.3900
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
34 / 4
Activity summary
IC50 > 19000.00000000 nM
2 activity record(s) imported
InChIKey
YUDGTTXXTCECMU-UHFFFAOYSA-N
SMILES
N#CCN(Cc1nc2c(c(=O)[nH]1)COCC2)C(=O)CN1CCC(C(=O)c2ccc(F)cc2)CC1
Aliases
BDBM191174 (preferred) N-Cyanomethyl-2-[4-(4-fluoro-benzoyl)-piperidin-1-yl]-N-(4-oxo-3,5,7,8-tetrahydro-4H-pyrano[4,3-d]pyrimidin-2-ylmethyl)-acetamide (source_name) BDBM191174 (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:BDBM191174 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM191174 Open - 10.7270/Q20P0XTF
PubChem CID136237410 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CCN(Cc1nc2c(c(=O)[nH]1)COCC2)C(=O)CN1CCC(C(=O)c2ccc(F)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007967/BDB007967.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007967/BDB007967.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007967/BDB007967.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007967/BDB007967.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007967/BDB007967.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM191174 IC50 >19000 nM Low DOI: 10.7270/Q20P0XTF 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM191174 IC50 42900 nM Low DOI: 10.7270/Q20P0XTF 1