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Chlorthenoxazine

E3L045852
Internal ID: BDB045852
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045852/BDB045852.sdf
Basic Properties
Compound ID
E3L045852
Internal ID
BDB045852
Molecular formula
C10H10ClNO2
Molecular weight
211.648000
Exact mass
211.040006
XLogP
1.7638
TPSA
38.3300
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
14 / 2
Activity summary
IC50 unknown 8500.00000000 nM
1 activity record(s) imported
InChIKey
YEKMWXFHPZBZLR-UHFFFAOYSA-N
SMILES
O=C1NC(CCCl)Oc2ccccc21
Aliases
BDBM50106191 (preferred) Chlorthenoxazine (source_name) BDBM50106191 (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:BDBM50106191 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50106191 Open - 10.1021/jm010116l PMID: 11689065
PubChem CID8602 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(CCCl)Oc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045852/BDB045852.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045852/BDB045852.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045852/BDB045852.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045852/BDB045852.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045852/BDB045852.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50106191 IC50 8500 nM Low DOI: 10.1021/jm010116l
PMID: 11689065 		1