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BDBM50501826

E3L058006
Internal ID: BDB058006
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB058006/BDB058006.sdf
Basic Properties
Compound ID
E3L058006
Internal ID
BDB058006
Molecular formula
C28H22N4O6
Molecular weight
510.506000
Exact mass
510.153934
XLogP
3.0371
TPSA
153.4700
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 98.00000000 nM
2 activity record(s) imported
InChIKey
MXASSMDFEIAXPU-STZFKDTASA-N
SMILES
COC(=O)c1cccc2nc(CCNC(=O)c3ccc(/C=C4\Oc5c(C(N)=O)cccc5C4=O)cc3)[nH]c12
Aliases
BDBM50501826 (preferred) methyl 2-[2-[[4-[(Z)-(7-carbamoyl-3-oxo-1-benzofuran-2-ylidene)methyl]benzoyl]amino]ethyl]-1H-benzimidazole-4-carboxylate (source_name) BDBM50501826 (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:BDBM50501826 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50501826 Open - 10.1021/acs.jmedchem.8b01709 PMID: 31042381
PubChem CID155537475 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1cccc2nc(CCNC(=O)c3ccc(/C=C4\Oc5c(C(N)=O)cccc5C4=O)cc3)[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058006/BDB058006.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058006/BDB058006.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058006/BDB058006.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058006/BDB058006.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058006/BDB058006.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50501826 IC50 98 nM High DOI: 10.1021/acs.jmedchem.8b01709
PMID: 31042381 		2 source records