< Back to small molecule database

BDBM50501865

E3L058045
Internal ID: BDB058045
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB058045/BDB058045.sdf
Basic Properties
Compound ID
E3L058045
Internal ID
BDB058045
Molecular formula
C27H21N5O4
Molecular weight
479.496000
Exact mass
479.159354
XLogP
2.6308
TPSA
129.6200
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 66.00000000 nM
2 activity record(s) imported
InChIKey
AGAWTSDPKIHKEU-JCMHNJIXSA-N
SMILES
N#Cc1cccnc1N1CCN(C(=O)c2ccc(/C=C3\Oc4c(C(N)=O)cccc4C3=O)cc2)CC1
Aliases
BDBM50501865 (preferred) (2Z)-2-[[4-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide (source_name) BDBM50501865 (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:BDBM50501865 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50501865 Open - 10.1021/acs.jmedchem.8b01709 PMID: 31042381
PubChem CID155523123 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1cccnc1N1CCN(C(=O)c2ccc(/C=C3\Oc4c(C(N)=O)cccc4C3=O)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058045/BDB058045.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058045/BDB058045.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058045/BDB058045.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058045/BDB058045.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058045/BDB058045.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50501865 IC50 66 nM High DOI: 10.1021/acs.jmedchem.8b01709
PMID: 31042381 		2 source records