< Back to small molecule database

BDBM50120728

E3L046104
Internal ID: BDB046104
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046104/BDB046104.sdf
Basic Properties
Compound ID
E3L046104
Internal ID
BDB046104
Molecular formula
C18H16N2O2
Molecular weight
292.338000
Exact mass
292.121178
XLogP
3.1294
TPSA
54.1200
HBA / HBD
2 / 2
Rotatable bonds
2
Heavy atoms / rings
22 / 4
Activity summary
Ki unknown 6.00000000 nM
1 activity record(s) imported
InChIKey
ALIYTAWXHHSPGS-UHFFFAOYSA-N
SMILES
COc1ccc(-c2[nH]c3cccc4c3c2CCNC4=O)cc1
Aliases
BDBM50120728 (preferred) 2-(4-Methoxy-phenyl)-1,3,4,5-tetrahydro-azepino[5,4,3-cd]indol-6-one (source_name) BDBM50120728 (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:BDBM50120728 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50120728 Open - 10.1021/jm020259n PMID: 12408707
PubChem CID10891646 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2[nH]c3cccc4c3c2CCNC4=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046104/BDB046104.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046104/BDB046104.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046104/BDB046104.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046104/BDB046104.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046104/BDB046104.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50120728 Ki 6 nM Very high DOI: 10.1021/jm020259n
PMID: 12408707 		1