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BDBM50438235

E3L056158
Internal ID: BDB056158
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056158/BDB056158.sdf
Basic Properties
Compound ID
E3L056158
Internal ID
BDB056158
Molecular formula
C24H30N4O4
Molecular weight
438.528000
Exact mass
438.226705
XLogP
2.4048
TPSA
83.1400
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 36.00000000 nM
3 activity record(s) imported
InChIKey
RYIVIHMEZGCXHY-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc(N2CCN(Cc3cc4c(c(OC)c3)OC(C)C(=O)N4)CC2)c(C)c1
Aliases
BDBM50438235 (preferred) 4-[4-[(8-methoxy-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N,3-dimethylbenzamide (source_name) BDBM50438235 (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:BDBM50438235 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50438235 Open - 10.1016/j.bmcl.2013.06.055 PMID: 23850199
PubChem CID66717219 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(N2CCN(Cc3cc4c(c(OC)c3)OC(C)C(=O)N4)CC2)c(C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056158/BDB056158.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056158/BDB056158.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056158/BDB056158.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056158/BDB056158.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056158/BDB056158.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50438235 IC50 36 nM High DOI: 10.1016/j.bmcl.2013.06.055
PMID: 23850199 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50438235 EC50 60 nM High DOI: 10.1016/j.bmcl.2013.06.055
PMID: 23850199 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50438235 EC50 100000 nM Low DOI: 10.1016/j.bmcl.2013.06.055
PMID: 23850199 		1