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BDBM50438261

E3L056184
Internal ID: BDB056184
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056184/BDB056184.sdf
Basic Properties
Compound ID
E3L056184
Internal ID
BDB056184
Molecular formula
C23H27ClN4O3
Molecular weight
442.947000
Exact mass
442.177168
XLogP
3.0496
TPSA
73.9100
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 49.00000000 nM
3 activity record(s) imported
InChIKey
VGVJZUWQVBBTHR-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc(N2CCN(Cc3cc(C)c4c(c3)NC(=O)C(C)O4)CC2)c(Cl)c1
Aliases
BDBM50438261 (preferred) 3-chloro-4-[4-[(2,8-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N-methylbenzamide (source_name) BDBM50438261 (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:BDBM50438261 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50438261 Open - 10.1016/j.bmcl.2013.06.055 PMID: 23850199
PubChem CID66716901 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(N2CCN(Cc3cc(C)c4c(c3)NC(=O)C(C)O4)CC2)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056184/BDB056184.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056184/BDB056184.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056184/BDB056184.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056184/BDB056184.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056184/BDB056184.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50438261 IC50 49 nM High DOI: 10.1016/j.bmcl.2013.06.055
PMID: 23850199 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50438261 EC50 14000 nM Low DOI: 10.1016/j.bmcl.2013.06.055
PMID: 23850199 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50438261 EC50 45000 nM Low DOI: 10.1016/j.bmcl.2013.06.055
PMID: 23850199 		1