< Back to small molecule database

BDBM50501853

E3L058033
Internal ID: BDB058033
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB058033/BDB058033.sdf
Basic Properties
Compound ID
E3L058033
Internal ID
BDB058033
Molecular formula
C28H24N4O4
Molecular weight
480.524000
Exact mass
480.179755
XLogP
4.0291
TPSA
127.1700
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
IC50 > 50.00000000 nM
1 activity record(s) imported
InChIKey
MOUKRFDIPPHVSV-HMAPJEAMSA-N
SMILES
CC(C)(Cc1nc2ccccc2[nH]1)NC(=O)c1ccc(/C=C2\Oc3c(C(N)=O)cccc3C2=O)cc1
Aliases
BDBM50501853 (preferred) (2Z)-2-[[4-[[1-(1H-benzimidazol-2-yl)-2-methylpropan-2-yl]carbamoyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide (source_name) BDBM50501853 (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:BDBM50501853 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50501853 Open - 10.1021/acs.jmedchem.8b01709 PMID: 31042381
PubChem CID155537391 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(Cc1nc2ccccc2[nH]1)NC(=O)c1ccc(/C=C2\Oc3c(C(N)=O)cccc3C2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058033/BDB058033.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058033/BDB058033.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058033/BDB058033.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058033/BDB058033.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058033/BDB058033.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50501853 IC50 >50 nM Uncertain DOI: 10.1021/acs.jmedchem.8b01709
PMID: 31042381 		1