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BDBM50238419

E3L049386
Internal ID: BDB049386
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB049386/BDB049386.sdf
Basic Properties
Compound ID
E3L049386
Internal ID
BDB049386
Molecular formula
C24H22N10O2
Molecular weight
482.508000
Exact mass
482.192720
XLogP
1.7478
TPSA
126.4400
HBA / HBD
8 / 1
Rotatable bonds
4
Heavy atoms / rings
36 / 6
Activity summary
IC50 < 1995.00000000 nM
2 activity record(s) imported
InChIKey
YFNNDVKJUPAWSW-UHFFFAOYSA-N
SMILES
Cn1cnc(C(=O)N2CCN(C(=O)c3ccc(Nc4nc5ccccc5n5nnnc45)cc3)CC2)c1
Aliases
BDBM50238419 (preferred) [4-(1-Methylimidazole-4-carbonyl)piperazin-1-yl]-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone (source_name) BDBM50238419 (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:BDBM50238419 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50238419 Open - 10.1021/acs.jmedchem.7b00137 PMID: 28591512
PubChem CID73388373 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnc(C(=O)N2CCN(C(=O)c3ccc(Nc4nc5ccccc5n5nnnc45)cc3)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049386/BDB049386.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049386/BDB049386.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049386/BDB049386.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049386/BDB049386.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049386/BDB049386.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50238419 IC50 <5012 nM Uncertain DOI: 10.1021/acs.jmedchem.7b00137
PMID: 28591512 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50238419 IC50 <1995 nM Uncertain DOI: 10.1021/acs.jmedchem.7b00137
PMID: 28591512 		1