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BDBM318011

E3L014057
Internal ID: BDB014057
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB014057/BDB014057.sdf
Basic Properties
Compound ID
E3L014057
Internal ID
BDB014057
Molecular formula
C18H24FN7O
Molecular weight
373.436000
Exact mass
373.202637
XLogP
0.9646
TPSA
81.2500
HBA / HBD
7 / 1
Rotatable bonds
3
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 7660.00000000 nM
1 activity record(s) imported
InChIKey
HKLQJEGTXNKNIH-UHFFFAOYSA-N
SMILES
CC(c1ncc(F)cn1)N1CCN(c2nc3c(c(=O)[nH]2)CCCN3C)CC1
Aliases
BDBM318011 (preferred) 2-[4-[1-(5-Fluoropyrimidin-2-yl)ethyl]piperazin-1-yl]-8-methyl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one (source_name) BDBM318011 (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:BDBM318011 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM318011 Open - 10.7270/Q26112CZ
PubChem CID136987049 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(c1ncc(F)cn1)N1CCN(c2nc3c(c(=O)[nH]2)CCCN3C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014057/BDB014057.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014057/BDB014057.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014057/BDB014057.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014057/BDB014057.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014057/BDB014057.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM318011 IC50 7660 nM Low DOI: 10.7270/Q26112CZ 1