< Back to small molecule database

BDBM50501828

E3L058008
Internal ID: BDB058008
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB058008/BDB058008.sdf
Basic Properties
Compound ID
E3L058008
Internal ID
BDB058008
Molecular formula
C26H21N7O4
Molecular weight
495.499000
Exact mass
495.165502
XLogP
2.0497
TPSA
138.2300
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 32.00000000 nM
2 activity record(s) imported
InChIKey
WUSATWKNDGXYRU-JAIQZWGSSA-N
SMILES
Cn1cnc(-c2nnc3n2CCN(C(=O)c2ccc(/C=C4\Oc5c(C(N)=O)cccc5C4=O)cc2)C3)c1
Aliases
BDBM50501828 (preferred) (2Z)-2-[[4-[3-(1-methylimidazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide (source_name) BDBM50501828 (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:BDBM50501828 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50501828 Open - 10.1021/acs.jmedchem.8b01709 PMID: 31042381
PubChem CID155566731 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnc(-c2nnc3n2CCN(C(=O)c2ccc(/C=C4\Oc5c(C(N)=O)cccc5C4=O)cc2)C3)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058008/BDB058008.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058008/BDB058008.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058008/BDB058008.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058008/BDB058008.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058008/BDB058008.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50501828 IC50 32 nM High DOI: 10.1021/acs.jmedchem.8b01709
PMID: 31042381 		2 source records