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BDBM50501829

E3L058009
Internal ID: BDB058009
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB058009/BDB058009.sdf
Basic Properties
Compound ID
E3L058009
Internal ID
BDB058009
Molecular formula
C27H21N5O5
Molecular weight
495.495000
Exact mass
495.154269
XLogP
2.3494
TPSA
170.2600
HBA / HBD
6 / 4
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 3.90000000 nM
2 activity record(s) imported
InChIKey
MWUSNBQNIIMQRN-MOSHPQCFSA-N
SMILES
NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)NCCc3nc4c(C(N)=O)cccc4[nH]3)cc1)C2=O
Aliases
BDBM50501829 (preferred) 2-[2-[[4-[(Z)-(7-carbamoyl-3-oxo-1-benzofuran-2-ylidene)methyl]benzoyl]amino]ethyl]-1H-benzimidazole-4-carboxamide (source_name) BDBM50501829 (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:BDBM50501829 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50501829 Open - 10.1021/acs.jmedchem.8b01709 PMID: 31042381
PubChem CID155545779 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)NCCc3nc4c(C(N)=O)cccc4[nH]3)cc1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058009/BDB058009.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058009/BDB058009.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058009/BDB058009.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058009/BDB058009.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058009/BDB058009.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50501829 IC50 4 nM Very high DOI: 10.1021/acs.jmedchem.8b01709
PMID: 31042381 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50501829 IC50 3.9 nM Very high DOI: 10.1021/acs.jmedchem.8b01709
PMID: 31042381 		1