< Back to small molecule database

BDBM50120712

E3L046089
Internal ID: BDB046089
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046089/BDB046089.sdf
Basic Properties
Compound ID
E3L046089
Internal ID
BDB046089
Molecular formula
C12H12N2O2
Molecular weight
216.240000
Exact mass
216.089878
XLogP
1.4624
TPSA
54.1200
HBA / HBD
2 / 2
Rotatable bonds
1
Heavy atoms / rings
16 / 3
Activity summary
Ki unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
DXSYUFITKMNQME-UHFFFAOYSA-N
SMILES
COc1[nH]c2cccc3c2c1CCNC3=O
Aliases
BDBM50120712 (preferred) 2-Methoxy-1,3,4,5-tetrahydro-azepino[5,4,3-cd]indol-6-one (source_name) BDBM50120712 (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:BDBM50120712 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50120712 Open - 10.1021/jm020259n PMID: 12408707
PubChem CID44363946 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1[nH]c2cccc3c2c1CCNC3=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046089/BDB046089.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046089/BDB046089.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046089/BDB046089.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046089/BDB046089.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046089/BDB046089.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50120712 Ki 10 nM Very high DOI: 10.1021/jm020259n
PMID: 12408707 		1