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BDBM50501843

E3L058023
Internal ID: BDB058023
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB058023/BDB058023.sdf
Basic Properties
Compound ID
E3L058023
Internal ID
BDB058023
Molecular formula
C29H25N7O6
Molecular weight
567.562000
Exact mass
567.186632
XLogP
2.3505
TPSA
166.8700
HBA / HBD
11 / 1
Rotatable bonds
7
Heavy atoms / rings
42 / 6
Activity summary
IC50 > 50.00000000 nM
1 activity record(s) imported
InChIKey
RXQSBZSFRJPXHW-JCMHNJIXSA-N
SMILES
COCc1nc(-c2ccnc(N3CCN(C(=O)c4ccc(/C=C5\Oc6c(C(N)=O)cccc6C5=O)cc4)CC3)n2)no1
Aliases
BDBM50501843 (preferred) (2Z)-2-[[4-[4-[4-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide (source_name) BDBM50501843 (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:BDBM50501843 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50501843 Open - 10.1021/acs.jmedchem.8b01709 PMID: 31042381
PubChem CID155554382 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCc1nc(-c2ccnc(N3CCN(C(=O)c4ccc(/C=C5\Oc6c(C(N)=O)cccc6C5=O)cc4)CC3)n2)no1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058023/BDB058023.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058023/BDB058023.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058023/BDB058023.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058023/BDB058023.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058023/BDB058023.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50501843 IC50 >50 nM Uncertain DOI: 10.1021/acs.jmedchem.8b01709
PMID: 31042381 		1