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BDBM318022

E3L014065
Internal ID: BDB014065
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB014065/BDB014065.sdf
Basic Properties
Compound ID
E3L014065
Internal ID
BDB014065
Molecular formula
C18H22F3N7O
Molecular weight
409.416000
Exact mass
409.183793
XLogP
1.2833
TPSA
81.2500
HBA / HBD
7 / 1
Rotatable bonds
3
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 187.00000000 nM
1 activity record(s) imported
InChIKey
FDWCAGLPVGJZGX-UHFFFAOYSA-N
SMILES
CN1CCCc2c1nc(N1CCN(Cc3nccc(C(F)(F)F)n3)CC1)[nH]c2=O
Aliases
BDBM318022 (preferred) 8-Methyl-2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]piperazin-1-yl]-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one (source_name) BDBM318022 (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:BDBM318022 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM318022 Open - 10.7270/Q26112CZ
PubChem CID136987026 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCCc2c1nc(N1CCN(Cc3nccc(C(F)(F)F)n3)CC1)[nH]c2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014065/BDB014065.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014065/BDB014065.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014065/BDB014065.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014065/BDB014065.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014065/BDB014065.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM318022 IC50 187 nM Moderate DOI: 10.7270/Q26112CZ 1