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BDBM50169059

E3L047285
Internal ID: BDB047285
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB047285/BDB047285.sdf
Basic Properties
Compound ID
E3L047285
Internal ID
BDB047285
Molecular formula
C23H25N5O3
Molecular weight
419.485000
Exact mass
419.195740
XLogP
2.5954
TPSA
103.4900
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 120.00000000 nM
1 activity record(s) imported
InChIKey
CEKWANGMSIIGAG-UHFFFAOYSA-N
SMILES
Cc1ccc2c(=O)[nH]c(CCCC(=O)N3CCC(Oc4ccc(C#N)cc4)CC3)nn12
Aliases
BDBM50169059 (preferred) 4-[1-[4-(7-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)butanoyl]piperidin-4-yl]oxybenzonitrile (source_name) BDBM50169059 (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:BDBM50169059 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50169059 Open - 10.1021/acsmedchemlett.6b00017 PMID: 26985304
PubChem CID136175127 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2c(=O)[nH]c(CCCC(=O)N3CCC(Oc4ccc(C#N)cc4)CC3)nn12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047285/BDB047285.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047285/BDB047285.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047285/BDB047285.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047285/BDB047285.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047285/BDB047285.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50169059 IC50 120 nM Moderate DOI: 10.1021/acsmedchemlett.6b00017
PMID: 26985304 		1