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BDBM50501825

E3L058005
Internal ID: BDB058005
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB058005/BDB058005.sdf
Basic Properties
Compound ID
E3L058005
Internal ID
BDB058005
Molecular formula
C27H22N4O5
Molecular weight
482.496000
Exact mass
482.159020
XLogP
3.2591
TPSA
136.4000
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 28.00000000 nM
2 activity record(s) imported
InChIKey
UUKSZBASHWLZEN-XKZIYDEJSA-N
SMILES
COc1ccc2[nH]c(CCNC(=O)c3ccc(/C=C4\Oc5c(C(N)=O)cccc5C4=O)cc3)nc2c1
Aliases
BDBM50501825 (preferred) (2Z)-2-[[4-[2-(6-methoxy-1H-benzimidazol-2-yl)ethylcarbamoyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide (source_name) BDBM50501825 (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:BDBM50501825 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50501825 Open - 10.1021/acs.jmedchem.8b01709 PMID: 31042381
PubChem CID155553738 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2[nH]c(CCNC(=O)c3ccc(/C=C4\Oc5c(C(N)=O)cccc5C4=O)cc3)nc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058005/BDB058005.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058005/BDB058005.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058005/BDB058005.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058005/BDB058005.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058005/BDB058005.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50501825 IC50 28 nM High DOI: 10.1021/acs.jmedchem.8b01709
PMID: 31042381 		2 source records